From c573a1ce902254e7fe7c8a73951cd82afe24b511 Mon Sep 17 00:00:00 2001 From: Wushi Dong <33078715+wushidonguc@users.noreply.github.com> Date: Sun, 11 Nov 2018 22:57:07 -0600 Subject: [PATCH] Add files via upload --- README.md | 33 + example_run/input_files/fixed_charge_Gr.txt | 60 + .../input_files/fixed_charge_Gr_n-doped.txt | 60 + .../input_files/fixed_charge_MoS2_1e14.txt | 60 + .../input_files/fixed_charge_MoS2_2e14.txt | 60 + .../input_files/fixed_charge_MoS2_3e14.txt | 60 + .../input_files/fixed_charge_MoS2_4e14.txt | 60 + .../input_files/fixed_charge_MoS2_5e14.txt | 60 + example_run/input_files/mos2_hr.txt | 14895 ++ example_run/output/LDOS.dat | 2952 + example_run/output/charge_conv.dat | 60 + example_run/output/potential_conv.dat | 60 + example_run/output/self_consistent.out | 195750 +++++++++++++++ example_run/output/transmission.dat | 71 + example_run/output/transport.out | 130 + example_run/parameters.txt | 24 + example_run/run.sh | 18 + example_run/self_consistent.sbatch | 24 + example_run/transport.sbatch | 24 + include/CentralRegionEdgeContact.h | 156 + include/ChargeProfile.h | 66 + include/ChargeSolver.h | 169 + include/DeviceEdgeContact.h | 252 + include/EnergyRange.h | 30 + include/FixedChargeProfile.h | 50 + include/Graphene.h | 91 + include/Lead.h | 84 + include/Material.h | 109 + include/MoS2.h | 114 + include/OneDimRange.h | 34 + include/OneDimRange_template.h | 24 + include/Output.h | 41 + include/Parameters.h | 107 + include/PhaseRange.h | 17 + include/PoissonSolver.h | 77 + include/PotentialProfile.h | 69 + include/SelfConsistentSolver.h | 99 + include/TransportSolver.h | 84 + include/Utils.h | 23 + include/header.h | 43 + install.sh | 10 + src/CentralRegionEdgeContact.cpp | 302 + src/ChargeProfile.cpp | 22 + src/ChargeSolver.cpp | 1035 + src/DeviceEdgeContact.cpp | 34 + src/EnergyRange.cpp | 23 + src/FixedChargeProfile.cpp | 101 + src/Graphene.cpp | 154 + src/Lead.cpp | 56 + src/Material.cpp | 9 + src/MoS2.cpp | 408 + src/OneDimRange.cpp | 34 + src/OneDimRange_template.cpp | 32 + src/Output.cpp | 117 + src/Parameters.cpp | 169 + src/PhaseRange.cpp | 27 + src/PoissonSolver.cpp | 337 + src/PotentialProfile.cpp | 117 + src/SelfConsistentSolver.cpp | 270 + src/TransportSolver.cpp | 99 + src/Utils.cpp | 13 + src/fixed_charge.cpp | 145 + src/makefile.self_consistent | 47 + src/makefile.transport | 52 + src/self_consistent.cpp | 153 + src/transport.cpp | 155 + 66 files changed, 220121 insertions(+) create mode 100644 README.md create mode 100644 example_run/input_files/fixed_charge_Gr.txt create mode 100644 example_run/input_files/fixed_charge_Gr_n-doped.txt create mode 100644 example_run/input_files/fixed_charge_MoS2_1e14.txt create mode 100644 example_run/input_files/fixed_charge_MoS2_2e14.txt create mode 100644 example_run/input_files/fixed_charge_MoS2_3e14.txt create mode 100644 example_run/input_files/fixed_charge_MoS2_4e14.txt create mode 100644 example_run/input_files/fixed_charge_MoS2_5e14.txt create mode 100644 example_run/input_files/mos2_hr.txt create mode 100644 example_run/output/LDOS.dat create mode 100644 example_run/output/charge_conv.dat create mode 100644 example_run/output/potential_conv.dat create mode 100644 example_run/output/self_consistent.out create mode 100644 example_run/output/transmission.dat create mode 100644 example_run/output/transport.out create mode 100644 example_run/parameters.txt create mode 100644 example_run/run.sh create mode 100644 example_run/self_consistent.sbatch create mode 100644 example_run/transport.sbatch create mode 100644 include/CentralRegionEdgeContact.h create mode 100644 include/ChargeProfile.h create mode 100644 include/ChargeSolver.h create mode 100644 include/DeviceEdgeContact.h create mode 100644 include/EnergyRange.h create mode 100644 include/FixedChargeProfile.h create mode 100644 include/Graphene.h create mode 100644 include/Lead.h create mode 100644 include/Material.h create mode 100644 include/MoS2.h create mode 100644 include/OneDimRange.h create mode 100644 include/OneDimRange_template.h create mode 100644 include/Output.h create mode 100644 include/Parameters.h create mode 100644 include/PhaseRange.h create mode 100644 include/PoissonSolver.h create mode 100644 include/PotentialProfile.h create mode 100644 include/SelfConsistentSolver.h create mode 100644 include/TransportSolver.h create mode 100644 include/Utils.h create mode 100644 include/header.h create mode 100644 install.sh create mode 100644 src/CentralRegionEdgeContact.cpp create mode 100644 src/ChargeProfile.cpp create mode 100644 src/ChargeSolver.cpp create mode 100644 src/DeviceEdgeContact.cpp create mode 100644 src/EnergyRange.cpp create mode 100644 src/FixedChargeProfile.cpp create mode 100644 src/Graphene.cpp create mode 100644 src/Lead.cpp create mode 100644 src/Material.cpp create mode 100644 src/MoS2.cpp create mode 100644 src/OneDimRange.cpp create mode 100644 src/OneDimRange_template.cpp create mode 100644 src/Output.cpp create mode 100644 src/Parameters.cpp create mode 100644 src/PhaseRange.cpp create mode 100644 src/PoissonSolver.cpp create mode 100644 src/PotentialProfile.cpp create mode 100644 src/SelfConsistentSolver.cpp create mode 100644 src/TransportSolver.cpp create mode 100644 src/Utils.cpp create mode 100644 src/fixed_charge.cpp create mode 100644 src/makefile.self_consistent create mode 100644 src/makefile.transport create mode 100644 src/self_consistent.cpp create mode 100644 src/transport.cpp diff --git a/README.md b/README.md new file mode 100644 index 0000000..b06104e --- /dev/null +++ b/README.md @@ -0,0 +1,33 @@ +# Swan +An open-source C++ software for nanoscale quantum electron transport simulations + +**Swan** (**S**elf-consistent **wan**nier-function-based quantum transport solver) is an open-source C++ software suitable for large-scale atomistic simulations of electronic structure and transport properties in nano-devices. +By using a Wannier function basis to accurately describe the electronic bands, our code is able to efficiently model device structures with first-principles accuracy at a minimal cost of tight-binding calculations. +It couples the Keldysh non-equilibrium Green's function formalism and Poisson solver to generate the inhomogeneous charge densities self-consistently with the electrostatic potential profile for the simulated device region. The parallel implementation of the code uses the standard Message Passing Interface (MPI). + +For more details, please refer to the related paper "Quantum electron transport in ohmic edge contacts between two-dimensional materials" ([https://arxiv.org/abs/1811.02135](https://arxiv.org/abs/1811.02135)). + +Author: Wushi Dong (dongws@uchicago.edu) of the Physics Department at The University of Chicago. (Advisor: Peter B. Littlewood) + +The author would like to acknowledge the C++ linear algebra library Armadillo. + +# Installation + +Please install the Armadillo package via the download page: + +[http://arma.sourceforge.net/download.html](http://arma.sourceforge.net/download.html) + +Then install Swan by running the installation file provided in the package: + +``` +sh install.sh +``` + +# Example run + +To demonstrate the usage of our code, we provide an example run which simulates the 2D edge contact structure studied in our paper ([https://arxiv.org/abs/1811.02135](https://arxiv.org/abs/1811.02135)). To run this example: + +``` +cd example_run/ +sh run.sh +``` diff --git a/example_run/input_files/fixed_charge_Gr.txt b/example_run/input_files/fixed_charge_Gr.txt new file mode 100644 index 0000000..19923e7 --- /dev/null +++ b/example_run/input_files/fixed_charge_Gr.txt @@ -0,0 +1,60 @@ +1 3.998079 +2 3.998477 +3 0 +4 3.998555 +5 3.998606 +6 0 +7 3.998762 +8 3.998751 +9 0 +10 3.999229 +11 3.998998 +12 0 +13 3.999112 +14 3.998977 +15 0 +16 3.998929 +17 3.998898 +18 0 +19 3.998896 +20 3.998876 +21 0 +22 3.998996 +23 3.998955 +24 0 +25 3.998971 +26 3.998932 +27 0 +28 3.998901 +29 3.998872 +30 0 +31 3.998874 +32 3.998845 +33 0 +34 3.998887 +35 3.998848 +36 0 +37 3.998852 +38 3.998811 +39 0 +40 3.998785 +41 3.998744 +42 0 +43 3.998733 +44 3.998686 +45 0 +46 3.998691 +47 3.998628 +48 0 +49 3.998587 +50 3.998511 +51 0 +52 3.998439 +53 3.998336 +54 0 +55 3.998228 +56 3.998046 +57 0 +58 3.997839 +59 3.996911 +60 0 diff --git a/example_run/input_files/fixed_charge_Gr_n-doped.txt b/example_run/input_files/fixed_charge_Gr_n-doped.txt new file mode 100644 index 0000000..da0d859 --- /dev/null +++ b/example_run/input_files/fixed_charge_Gr_n-doped.txt @@ -0,0 +1,60 @@ +1 4.00116 +2 4.001204 +3 0 +4 4.001185 +5 4.001144 +6 0 +7 4.001244 +8 4.001183 +9 0 +10 4.001634 +11 4.001371 +12 0 +13 4.001469 +14 4.00131 +15 0 +16 4.00125 +17 4.001199 +18 0 +19 4.001194 +20 4.001158 +21 0 +22 4.001285 +23 4.001231 +24 0 +25 4.001247 +26 4.001198 +27 0 +28 4.001164 +29 4.001127 +30 0 +31 4.001131 +32 4.001096 +33 0 +34 4.001151 +35 4.001108 +36 0 +37 4.001117 +38 4.001074 +39 0 +40 4.00105 +41 4.001012 +42 0 +43 4.001009 +44 4.000969 +45 0 +46 4.000996 +47 4.000946 +48 0 +49 4.000925 +50 4.000871 +51 0 +52 4.000829 +53 4.000767 +54 0 +55 4.000719 +56 4.000619 +57 0 +58 4.000518 +59 3.99994 +60 0 diff --git a/example_run/input_files/fixed_charge_MoS2_1e14.txt b/example_run/input_files/fixed_charge_MoS2_1e14.txt new file mode 100644 index 0000000..905e2ba --- /dev/null +++ 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+6 0 +7 14.0013 +8 28.49455 +9 0 +10 13.99054 +11 28.49616 +12 0 +13 14.00216 +14 28.49572 +15 0 +16 13.99277 +17 28.49802 +18 0 +19 14.00282 +20 28.49661 +21 0 +22 13.99364 +23 28.49894 +24 0 +25 14.00342 +26 28.49708 +27 0 +28 13.99458 +29 28.49933 +30 0 +31 14.00355 +32 28.49706 +33 0 +34 13.9945 +35 28.49928 +36 0 +37 14.00287 +38 28.49657 +39 0 +40 13.9938 +41 28.49877 +42 0 +43 14.00228 +44 28.49568 +45 0 +46 13.99319 +47 28.49748 +48 0 +49 14.00013 +50 28.49395 +51 0 +52 13.99147 +53 28.49701 +54 0 +55 14.00447 +56 28.49873 +57 0 +58 14.02444 +59 28.53339 +60 0 diff --git a/example_run/input_files/fixed_charge_MoS2_3e14.txt b/example_run/input_files/fixed_charge_MoS2_3e14.txt new file mode 100644 index 0000000..6ec9073 --- /dev/null +++ b/example_run/input_files/fixed_charge_MoS2_3e14.txt @@ -0,0 +1,60 @@ +1 14.24106 +2 28.58221 +3 0 +4 14.17679 +5 28.57727 +6 0 +7 14.18431 +8 28.57382 +9 0 +10 14.17475 +11 28.57878 +12 0 +13 14.18746 +14 28.57669 +15 0 +16 14.17897 +17 28.5822 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diff --git a/example_run/output/self_consistent.out b/example_run/output/self_consistent.out new file mode 100644 index 0000000..a6ceb2e --- /dev/null +++ b/example_run/output/self_consistent.out @@ -0,0 +1,195750 @@ + + + +##################################################### +## ## +## Edge Contact Transport Simulation ## +## (Self-consistent simulaiton) ## +## by Wushi Dong ## +## ## +##################################################### + + +2018-8-28 15:34:41 + +Number of running processors: 32 + +Parsing parameters ... + +**************************PARAMETERS************************* +temperature = 293 K +n_Gr = 6 +n_MoS2 = 4 +E_Fermi_Gr = 0 +doping = 1e14 +distance_Gr_S2 = 1.5 Ang +hopping_CS = -1 eV +energy_min = -9 eV +energy_max = 5 eV +energy_step = 0.02 eV +n_k_point = 32 +voltage_bias = 0 V +surface_conv = 1e-09 eV +pot_conv = 0.0005 V +sc_run_max = 2000 +poisson_run_max = 200 +pot_damping = 0.1 +charge_damping = 0.1 +pot_damping_poisson = 0.9 +early_stop = 30 +pot_init = linear +hopping_file = ../input_files/mos2_hr.dat +fixed_charge_Gr = ../input_files/fixed_charge_Gr.dat +fixed_charge_MoS2 = ../input_files/fixed_charge_MoS2_1e14.dat +************************************************************* +Creating materials ... + + +Graphene ... + +MoS2 ... +Determined MoS2 Fermi level shift due to doping is: 1.04638 eV. +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges + +Creating the edge contact device from materials ... + + +Setting up the self-consistent solver ... + +Reading the fixed charges +Fixed charge for Gr supercell: +1 3.998848 +2 3.998799 +3 0 +4 3.998857 +5 3.998785 +6 0 + +Fixed charge for MoS2 supercell: +1 13.8163 +2 28.42539 +3 0 +4 13.81035 +5 28.42257 +6 0 + +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges +Reading the fixed charges + +Running the self-consistent simulations ... + +Fixed charge profile +Charge: +1 3.998848 +2 3.998799 +3 0 +4 3.998857 +5 3.998785 +6 0 +7 3.998848 +8 3.998799 +9 0 +10 3.998857 +11 3.998785 +12 0 +13 3.998848 +14 3.998799 +15 0 +16 3.998857 +17 3.998785 +18 0 +19 3.998848 +20 3.998799 +21 0 +22 3.998857 +23 3.998785 +24 0 +25 3.998848 +26 3.998799 +27 0 +28 3.998857 +29 3.998785 +30 0 +31 3.998848 +32 3.998799 +33 0 +34 3.998857 +35 3.998785 +36 0 +37 28.42257 +38 13.8163 +39 28.42539 +40 0 +41 13.81035 +42 28.42257 +43 0 +44 13.8163 +45 28.42539 +46 0 +47 13.81035 +48 28.42257 +49 0 +50 13.8163 +51 28.42539 +52 0 +53 13.81035 +54 28.42257 +55 0 +56 13.8163 +57 28.42539 +58 0 +59 13.81035 +60 28.42257 + + +Starting outer iteration number: 1 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998732 +2 3.997472 +3 0 +4 3.999167 +5 3.996983 +6 0 +7 3.999596 +8 3.996068 +9 0 +10 4.000767 +11 3.994237 +12 0 +13 4.000936 +14 3.992157 +15 0 +16 4.00085 +17 3.989526 +18 0 +19 4.001144 +20 3.984894 +21 0 +22 4.002031 +23 3.976732 +24 0 +25 4.002473 +26 3.962718 +27 0 +28 4.002931 +29 3.933386 +30 0 +31 4.00293 +32 3.832833 +33 0 +34 4.003705 +35 3.141194 +36 0 +37 33.55966 +38 15.13098 +39 28.56336 +40 0 +41 13.87065 +42 28.45525 +43 0 +44 13.79973 +45 28.42599 +46 0 +47 13.8039 +48 28.41329 +49 0 +50 13.83259 +51 28.42669 +52 0 +53 13.836 +54 28.42233 +55 0 +56 13.84266 +57 28.43081 +58 0 +59 13.85777 +60 28.4553 + +Charge difference profile (A^-1): +1 0.0001160049 +2 0.001326622 +3 0 +4 -0.0003099232 +5 0.001801771 +6 0 +7 -0.0007471413 +8 0.002730755 +9 0 +10 -0.00191004 +11 0.004548328 +12 0 +13 -0.002088036 +14 0.006642084 +15 0 +16 -0.001992984 +17 0.009259364 +18 0 +19 -0.002295321 +20 0.01390486 +21 0 +22 -0.003173844 +23 0.02205247 +24 0 +25 -0.003624772 +26 0.03608094 +27 0 +28 -0.00407434 +29 0.06539921 +30 0 +31 -0.004081303 +32 0.1659656 +33 0 +34 -0.004847523 +35 0.8575907 +36 0 +37 -5.137093 +38 -1.314679 +39 -0.1379675 +40 0 +41 -0.06030641 +42 -0.03268177 +43 0 +44 0.0165696 +45 -0.0006033676 +46 0 +47 0.006450018 +48 0.009278784 +49 0 +50 -0.01628564 +51 -0.001296643 +52 0 +53 -0.02564911 +54 0.000243238 +55 0 +56 -0.02636313 +57 -0.005423888 +58 0 +59 -0.0474234 +60 -0.03272885 + + +Inner cycle number 1: +Max det_pot = 0.006357819 + +Inner cycle number 2: +Max det_pot = 0.005396003 + +Inner cycle number 3: +Max det_pot = 0.004752876 + +Inner cycle number 4: +Max det_pot = 0.00420042 + +Inner cycle number 5: +Max det_pot = 0.003719975 + +Inner cycle number 6: +Max det_pot = 0.003300466 + +Inner cycle number 7: +Max det_pot = 0.002932925 + +Inner cycle number 8: +Max det_pot = 0.002609957 + +Inner cycle number 9: +Max det_pot = 0.002325417 + +Inner cycle number 10: +Max det_pot = 0.002074153 + +Inner cycle number 11: +Max det_pot = 0.001851821 + +Inner cycle number 12: +Max det_pot = 0.001654735 + +Inner cycle number 13: +Max det_pot = 0.001479747 + +Inner cycle number 14: +Max det_pot = 0.001324157 + +Inner cycle number 15: +Max det_pot = 0.001185641 + +Inner cycle number 16: +Max det_pot = 0.001062183 + +Inner cycle number 17: +Max det_pot = 0.0009520373 + +Inner cycle number 18: +Max det_pot = 0.0008536785 + +Inner cycle number 19: +Max det_pot = 0.0007657749 + +Inner cycle number 20: +Max det_pot = 0.0006871583 + +Inner cycle number 21: +Max det_pot = 0.0006168024 + +Inner cycle number 22: +Max det_pot = 0.0005538026 + +Inner cycle number 23: +Max det_pot = 0.0004973607 +... converged at inner iteration number: 23 + +Converged potential from Poisson solver (V): +0 1.482326e-06 +1 6.9184e-06 +2 6.76652e-07 +3 -1.139043e-06 +4 9.208144e-06 +5 6.25178e-07 +6 -3.321183e-06 +7 1.383312e-05 +8 2.853676e-07 +9 -9.333131e-06 +10 2.288175e-05 +11 1.341196e-06 +12 -9.606055e-06 +13 3.369048e-05 +14 2.882084e-06 +15 -8.143204e-06 +16 4.72907e-05 +17 4.52809e-06 +18 -8.280635e-06 +19 7.12752e-05 +20 7.133546e-06 +21 -1.049676e-05 +22 0.0001133213 +23 1.263046e-05 +24 -8.246678e-06 +25 0.0001862073 +26 2.273299e-05 +27 -8.22402e-07 +28 0.0003393529 +29 4.685481e-05 +30 3.299528e-05 +31 0.0008717542 +32 0.000154339 +33 0.0002860325 +34 0.005115491 +35 0.001859172 +36 -0.003757978 +37 -0.002079819 +38 -0.0001187119 +39 -0.0001092318 +40 -9.975167e-05 +41 -2.661603e-05 +42 2.891219e-07 +43 2.719427e-05 +44 -3.642976e-07 +45 5.159015e-06 +46 1.068233e-05 +47 7.461319e-06 +48 -9.657703e-06 +49 -2.677672e-05 +50 -1.222425e-06 +51 -2.171597e-05 +52 -4.220951e-05 +53 -4.266435e-08 +54 -2.17191e-05 +55 -4.339553e-05 +56 -4.673527e-06 +57 -4.143117e-05 +58 -7.81888e-05 +59 -2.686579e-05 +Maximum potential change = 0.005115491 +Maximum charge distribution change = 37.28851 + +Current early stop count is: 0 + +Starting outer iteration number: 2 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998736 +2 3.997164 +3 0 +4 3.999165 +5 3.996602 +6 0 +7 3.999588 +8 3.995618 +9 0 +10 4.00075 +11 3.993892 +12 0 +13 4.000908 +14 3.991746 +15 0 +16 4.000808 +17 3.98889 +18 0 +19 4.00108 +20 3.984256 +21 0 +22 4.00193 +23 3.976249 +24 0 +25 4.00231 +26 3.962229 +27 0 +28 4.002648 +29 3.932376 +30 0 +31 4.002363 +32 3.831948 +33 0 +34 4.002345 +35 3.14328 +36 0 +37 33.55777 +38 15.12659 +39 28.56438 +40 0 +41 13.87155 +42 28.45541 +43 0 +44 13.79878 +45 28.42553 +46 0 +47 13.80368 +48 28.41325 +49 0 +50 13.83211 +51 28.42652 +52 0 +53 13.8359 +54 28.42241 +55 0 +56 13.84263 +57 28.43085 +58 0 +59 13.85768 +60 28.45541 + +Charge difference profile (A^-1): +1 0.000112763 +2 0.001635104 +3 0 +4 -0.0003081068 +5 0.002182779 +6 0 +7 -0.0007394871 +8 0.003180872 +9 0 +10 -0.001892535 +11 0.004892615 +12 0 +13 -0.002059976 +14 0.007052298 +15 0 +16 -0.001951197 +17 0.009895171 +18 0 +19 -0.002231528 +20 0.01454278 +21 0 +22 -0.003073147 +23 0.0225363 +24 0 +25 -0.003462111 +26 0.03656967 +27 0 +28 -0.003790937 +29 0.06640857 +30 0 +31 -0.003514713 +32 0.1668504 +33 0 +34 -0.003488352 +35 0.8555053 +36 0 +37 -5.135198 +38 -1.310286 +39 -0.1389922 +40 0 +41 -0.06120256 +42 -0.03284305 +43 0 +44 0.01752323 +45 -0.0001367686 +46 0 +47 0.006664763 +48 0.009315315 +49 0 +50 -0.01581132 +51 -0.001132841 +52 0 +53 -0.02555031 +54 0.0001638217 +55 0 +56 -0.02632863 +57 -0.005465057 +58 0 +59 -0.04732888 +60 -0.03283507 + + +Inner cycle number 1: +Max det_pot = 0.005983156 + +Inner cycle number 2: +Max det_pot = 0.004948311 + +Inner cycle number 3: +Max det_pot = 0.004363421 + +Inner cycle number 4: +Max det_pot = 0.00386188 + +Inner cycle number 5: +Max det_pot = 0.003424527 + +Inner cycle number 6: +Max det_pot = 0.003041735 + +Inner cycle number 7: +Max det_pot = 0.002705662 + +Inner cycle number 8: +Max det_pot = 0.002409805 + +Inner cycle number 9: +Max det_pot = 0.002148728 + +Inner cycle number 10: +Max det_pot = 0.001917854 + +Inner cycle number 11: +Max det_pot = 0.001713306 + +Inner cycle number 12: +Max det_pot = 0.001531782 + +Inner cycle number 13: +Max det_pot = 0.00137045 + +Inner cycle number 14: +Max det_pot = 0.001226876 + +Inner cycle number 15: +Max det_pot = 0.001098955 + +Inner cycle number 16: +Max det_pot = 0.0009848622 + +Inner cycle number 17: +Max det_pot = 0.0008830069 + +Inner cycle number 18: +Max det_pot = 0.0007920006 + +Inner cycle number 19: +Max det_pot = 0.0007106272 + +Inner cycle number 20: +Max det_pot = 0.0006378184 + +Inner cycle number 21: +Max det_pot = 0.0005726338 + +Inner cycle number 22: +Max det_pot = 0.0005142436 + +Inner cycle number 23: +Max det_pot = 0.0004619146 +... converged at inner iteration number: 23 + +Converged potential from Poisson solver (V): +0 3.469141e-06 +1 1.427656e-05 +2 1.977909e-06 +3 -1.434049e-06 +4 1.868358e-05 +5 1.978774e-06 +6 -5.10973e-06 +7 2.732709e-05 +8 1.393749e-06 +9 -1.55433e-05 +10 4.303042e-05 +11 3.990369e-06 +12 -1.537804e-05 +13 6.308474e-05 +14 7.89667e-06 +15 -1.18377e-05 +16 8.911443e-05 +17 1.227727e-05 +18 -1.072108e-05 +19 0.000132834 +20 1.904581e-05 +21 -1.242428e-05 +22 0.0002086383 +23 3.29379e-05 +24 -4.240694e-06 +25 0.0003417521 +26 5.875888e-05 +27 1.782209e-05 +28 0.0006244908 +29 0.0001214498 +30 0.0001067066 +31 0.001599998 +32 0.0004075751 +33 0.0007643268 +34 0.009334297 +35 0.003298341 +36 -0.007113684 +37 -0.003943238 +38 -0.0002323165 +39 -0.0002114715 +40 -0.0001906266 +41 -5.084343e-05 +42 1.029777e-06 +43 5.290298e-05 +44 -2.101464e-07 +45 1.019359e-05 +46 2.059732e-05 +47 1.416646e-05 +48 -1.783117e-05 +49 -4.982881e-05 +50 -2.326754e-06 +51 -4.098603e-05 +52 -7.96453e-05 +53 -3.375526e-07 +54 -4.117868e-05 +55 -8.20198e-05 +56 -9.140928e-06 +57 -7.849857e-05 +58 -0.0001478562 +59 -5.143859e-05 +Maximum potential change = 0.004730355 +Maximum charge distribution change = 0.004881303 + +Current early stop count is: 0 + +Starting outer iteration number: 3 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99871 +2 3.997516 +3 0 +4 3.999135 +5 3.996973 +6 0 +7 3.999553 +8 3.995996 +9 0 +10 4.000704 +11 3.994273 +12 0 +13 4.000853 +14 3.992137 +15 0 +16 4.00074 +17 3.989287 +18 0 +19 4.00099 +20 3.984674 +21 0 +22 4.001803 +23 3.976684 +24 0 +25 4.002123 +26 3.962703 +27 0 +28 4.002341 +29 3.932895 +30 0 +31 4.001779 +32 3.832734 +33 0 +34 4.001023 +35 3.146742 +36 0 +37 33.55538 +38 15.12232 +39 28.56579 +40 0 +41 13.87255 +42 28.45565 +43 0 +44 13.79842 +45 28.42533 +46 0 +47 13.80348 +48 28.41325 +49 0 +50 13.83193 +51 28.4265 +52 0 +53 13.83576 +54 28.42248 +55 0 +56 13.84263 +57 28.43093 +58 0 +59 13.85754 +60 28.45547 + +Charge difference profile (A^-1): +1 0.0001383452 +2 0.001282556 +3 0 +4 -0.0002782088 +5 0.00181202 +6 0 +7 -0.0007041921 +8 0.002802782 +9 0 +10 -0.001846947 +11 0.004511902 +12 0 +13 -0.002004432 +14 0.006661565 +15 0 +16 -0.001882849 +17 0.009497398 +18 0 +19 -0.002141726 +20 0.01412486 +21 0 +22 -0.002946206 +23 0.02210055 +24 0 +25 -0.003274368 +26 0.03609547 +27 0 +28 -0.003484262 +29 0.06589012 +30 0 +31 -0.002930774 +32 0.1660643 +33 0 +34 -0.002165859 +35 0.8520433 +36 0 +37 -5.132809 +38 -1.306021 +39 -0.1403995 +40 0 +41 -0.06220063 +42 -0.03307857 +43 0 +44 0.01787699 +45 6.284306e-05 +46 0 +47 0.006872408 +48 0.009315122 +49 0 +50 -0.0156262 +51 -0.001114769 +52 0 +53 -0.02540955 +54 9.026927e-05 +55 0 +56 -0.02632755 +57 -0.005544931 +58 0 +59 -0.04718906 +60 -0.03289678 + + +Inner cycle number 1: +Max det_pot = 0.006868042 + +Inner cycle number 2: +Max det_pot = 0.004529803 + +Inner cycle number 3: +Max det_pot = 0.003998915 + +Inner cycle number 4: +Max det_pot = 0.003544134 + +Inner cycle number 5: +Max det_pot = 0.003146525 + +Inner cycle number 6: +Max det_pot = 0.002797741 + +Inner cycle number 7: +Max det_pot = 0.002490925 + +Inner cycle number 8: +Max det_pot = 0.002220359 + +Inner cycle number 9: +Max det_pot = 0.001981235 + +Inner cycle number 10: +Max det_pot = 0.001769491 + +Inner cycle number 11: +Max det_pot = 0.001581667 + +Inner cycle number 12: +Max det_pot = 0.001414807 + +Inner cycle number 13: +Max det_pot = 0.001266369 + +Inner cycle number 14: +Max det_pot = 0.001134159 + +Inner cycle number 15: +Max det_pot = 0.001016275 + +Inner cycle number 16: +Max det_pot = 0.000911064 + +Inner cycle number 17: +Max det_pot = 0.0008170818 + +Inner cycle number 18: +Max det_pot = 0.0007330654 + +Inner cycle number 19: +Max det_pot = 0.0006579063 + +Inner cycle number 20: +Max det_pot = 0.0005917828 + +Inner cycle number 21: +Max det_pot = 0.00053392 + +Inner cycle number 22: +Max det_pot = 0.0004815987 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 5.83657e-06 +1 1.912771e-05 +2 3.449646e-06 +3 -1.160596e-06 +4 2.522212e-05 +5 3.55054e-06 +6 -5.981791e-06 +7 3.73513e-05 +8 2.785111e-06 +9 -2.006821e-05 +10 5.900906e-05 +11 7.248069e-06 +12 -1.894575e-05 +13 8.747661e-05 +14 1.405839e-05 +15 -1.275709e-05 +16 0.0001248194 +17 2.189363e-05 +18 -9.332151e-06 +19 0.0001865407 +20 3.391012e-05 +21 -8.583211e-06 +22 0.0002933019 +23 5.822954e-05 +24 8.531007e-06 +25 0.0004817181 +26 0.0001037502 +27 5.1305e-05 +28 0.0008837618 +29 0.0002157466 +30 0.0002140721 +31 0.002270747 +32 0.0007386469 +33 0.001405206 +34 0.01318427 +35 0.004528463 +36 -0.01040281 +37 -0.005775927 +38 -0.0003508223 +39 -0.0003161937 +40 -0.000281565 +41 -7.50846e-05 +42 1.663893e-06 +43 7.841239e-05 +44 1.570308e-07 +45 1.540214e-05 +46 3.064726e-05 +47 2.075451e-05 +48 -2.569921e-05 +49 -7.215292e-05 +50 -3.535208e-06 +51 -5.980658e-05 +52 -0.0001160779 +53 -8.490005e-07 +54 -6.035273e-05 +55 -0.0001198565 +56 -1.381464e-05 +57 -0.0001149055 +58 -0.0002159964 +59 -7.602422e-05 +Maximum potential change = 0.004323009 +Maximum charge distribution change = 0.004739065 + +Current early stop count is: 0 + +Starting outer iteration number: 4 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998691 +2 3.998134 +3 0 +4 3.999112 +5 3.997663 +6 0 +7 3.999525 +8 3.996733 +9 0 +10 4.000667 +11 3.99498 +12 0 +13 4.000807 +14 3.992884 +15 0 +16 4.000683 +17 3.99012 +18 0 +19 4.000914 +20 3.985566 +21 0 +22 4.001694 +23 3.977558 +24 0 +25 4.001959 +26 3.963667 +27 0 +28 4.002072 +29 3.934006 +30 0 +31 4.001266 +32 3.834144 +33 0 +34 3.999902 +35 3.150556 +36 0 +37 33.55677 +38 15.12283 +39 28.56917 +40 0 +41 13.87387 +42 28.45611 +43 0 +44 13.79802 +45 28.42519 +46 0 +47 13.80295 +48 28.41322 +49 0 +50 13.83131 +51 28.42643 +52 0 +53 13.83515 +54 28.42247 +55 0 +56 13.84232 +57 28.43096 +58 0 +59 13.85725 +60 28.45548 + +Charge difference profile (A^-1): +1 0.000157777 +2 0.0006650874 +3 0 +4 -0.0002552859 +5 0.001121537 +6 0 +7 -0.0006766164 +8 0.002065409 +9 0 +10 -0.001810124 +11 0.00380452 +12 0 +13 -0.001958845 +14 0.005914188 +15 0 +16 -0.001825972 +17 0.008665161 +18 0 +19 -0.002065738 +20 0.01323225 +21 0 +22 -0.00283705 +23 0.02122676 +24 0 +25 -0.003111017 +26 0.03513164 +27 0 +28 -0.003215196 +29 0.06477911 +30 0 +31 -0.002418016 +32 0.1646543 +33 0 +34 -0.001044949 +35 0.8482285 +36 0 +37 -5.134195 +38 -1.306532 +39 -0.1437855 +40 0 +41 -0.06351971 +42 -0.03354144 +43 0 +44 0.01828455 +45 0.0001987876 +46 0 +47 0.00740017 +48 0.009347958 +49 0 +50 -0.01500553 +51 -0.001041475 +52 0 +53 -0.02480451 +54 0.0001023663 +55 0 +56 -0.02601446 +57 -0.005573799 +58 0 +59 -0.04690562 +60 -0.03291489 + + +Inner cycle number 1: +Max det_pot = 0.008298379 + +Inner cycle number 2: +Max det_pot = 0.004149464 + +Inner cycle number 3: +Max det_pot = 0.003667146 + +Inner cycle number 4: +Max det_pot = 0.003254162 + +Inner cycle number 5: +Max det_pot = 0.002892229 + +Inner cycle number 6: +Max det_pot = 0.002574095 + +Inner cycle number 7: +Max det_pot = 0.002293741 + +Inner cycle number 8: +Max det_pot = 0.00204612 + +Inner cycle number 9: +Max det_pot = 0.00182697 + +Inner cycle number 10: +Max det_pot = 0.001632672 + +Inner cycle number 11: +Max det_pot = 0.001461193 + +Inner cycle number 12: +Max det_pot = 0.00132311 + +Inner cycle number 13: +Max det_pot = 0.001197385 + +Inner cycle number 14: +Max det_pot = 0.001083039 + +Inner cycle number 15: +Max det_pot = 0.0009791451 + +Inner cycle number 16: +Max det_pot = 0.0008848343 + +Inner cycle number 17: +Max det_pot = 0.0007992931 + +Inner cycle number 18: +Max det_pot = 0.0007217641 + +Inner cycle number 19: +Max det_pot = 0.0006515445 + +Inner cycle number 20: +Max det_pot = 0.0005879844 + +Inner cycle number 21: +Max det_pot = 0.0005304841 + +Inner cycle number 22: +Max det_pot = 0.0004784922 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 8.15234e-06 +1 2.076495e-05 +2 4.788661e-06 +3 -6.491646e-07 +4 2.796631e-05 +5 4.994617e-06 +6 -6.339256e-06 +7 4.300142e-05 +8 4.095849e-06 +9 -2.341076e-05 +10 7.022208e-05 +11 1.07547e-05 +12 -2.089594e-05 +13 0.0001063911 +14 2.096713e-05 +15 -1.159431e-05 +16 0.0001539615 +17 3.291395e-05 +18 -4.978377e-06 +19 0.0002322532 +20 5.122844e-05 +21 -1.11371e-07 +22 0.0003681391 +23 8.800078e-05 +24 2.847573e-05 +25 0.0006081995 +26 0.0001571476 +27 9.711444e-05 +28 0.001122347 +29 0.0003293079 +30 0.0003498565 +31 0.002901284 +32 0.001149191 +33 0.002178634 +34 0.01674287 +35 0.005579586 +36 -0.01367708 +37 -0.007610675 +38 -0.0004771859 +39 -0.0004257404 +40 -0.0003742949 +41 -9.983659e-05 +42 2.206366e-06 +43 0.0001042493 +44 7.100234e-07 +45 2.109744e-05 +46 4.148485e-05 +47 2.734862e-05 +48 -3.297846e-05 +49 -9.330554e-05 +50 -4.798434e-06 +51 -7.803145e-05 +52 -0.0001512645 +53 -1.504195e-06 +54 -7.92082e-05 +55 -0.0001569122 +56 -1.870203e-05 +57 -0.0001510108 +58 -0.0002833196 +59 -0.0001009053 +Maximum potential change = 0.003990898 +Maximum charge distribution change = 0.00423863 + +Current early stop count is: 0 + +Starting outer iteration number: 5 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998675 +2 3.998875 +3 0 +4 3.999094 +5 3.998529 +6 0 +7 3.999502 +8 3.997685 +9 0 +10 4.000637 +11 3.995883 +12 0 +13 4.000769 +14 3.99385 +15 0 +16 4.000634 +17 3.991227 +18 0 +19 4.000848 +20 3.986788 +21 0 +22 4.001599 +23 3.978742 +24 0 +25 4.001815 +26 3.96501 +27 0 +28 4.001834 +29 3.935526 +30 0 +31 4.000813 +32 3.836001 +33 0 +34 3.998956 +35 3.154597 +36 0 +37 33.55212 +38 15.11687 +39 28.56991 +40 0 +41 13.87444 +42 28.45621 +43 0 +44 13.79796 +45 28.42511 +46 0 +47 13.80305 +48 28.41328 +49 0 +50 13.83177 +51 28.42655 +52 0 +53 13.83565 +54 28.42262 +55 0 +56 13.84276 +57 28.4311 +58 0 +59 13.85737 +60 28.45556 + +Charge difference profile (A^-1): +1 0.0001736168 +2 -7.604843e-05 +3 0 +4 -0.0002368244 +5 0.0002557728 +6 0 +7 -0.0006540637 +8 0.001113408 +9 0 +10 -0.001779489 +11 0.002902187 +12 0 +13 -0.001920352 +14 0.004948792 +15 0 +16 -0.00177724 +17 0.007557902 +18 0 +19 -0.00199989 +20 0.01201041 +21 0 +22 -0.002741587 +23 0.02004304 +24 0 +25 -0.002967012 +26 0.03378829 +27 0 +28 -0.00297638 +29 0.06325915 +30 0 +31 -0.001964574 +32 0.1627977 +33 0 +34 -9.89853e-05 +35 0.8441883 +36 0 +37 -5.129549 +38 -1.300572 +39 -0.1445166 +40 0 +41 -0.06408828 +42 -0.03363881 +43 0 +44 0.01834058 +45 0.000278735 +46 0 +47 0.007301453 +48 0.009289172 +49 0 +50 -0.01546668 +51 -0.0011601 +52 0 +53 -0.02530748 +54 -5.450799e-05 +55 0 +56 -0.02645432 +57 -0.005715743 +58 0 +59 -0.0470249 +60 -0.03298572 + + +Inner cycle number 1: +Max det_pot = 0.009474837 + +Inner cycle number 2: +Max det_pot = 0.003800513 + +Inner cycle number 3: +Max det_pot = 0.003362234 + +Inner cycle number 4: +Max det_pot = 0.002987018 + +Inner cycle number 5: +Max det_pot = 0.002657453 + +Inner cycle number 6: +Max det_pot = 0.002367229 + +Inner cycle number 7: +Max det_pot = 0.002143584 + +Inner cycle number 8: +Max det_pot = 0.001946544 + +Inner cycle number 9: +Max det_pot = 0.001766162 + +Inner cycle number 10: +Max det_pot = 0.001601291 + +Inner cycle number 11: +Max det_pot = 0.001450813 + +Inner cycle number 12: +Max det_pot = 0.00131365 + +Inner cycle number 13: +Max det_pot = 0.001188775 + +Inner cycle number 14: +Max det_pot = 0.001075211 + +Inner cycle number 15: +Max det_pot = 0.0009720352 + +Inner cycle number 16: +Max det_pot = 0.0008783821 + +Inner cycle number 17: +Max det_pot = 0.0007934424 + +Inner cycle number 18: +Max det_pot = 0.0007164627 + +Inner cycle number 19: +Max det_pot = 0.000646744 + +Inner cycle number 20: +Max det_pot = 0.0005836399 + +Inner cycle number 21: +Max det_pot = 0.0005265546 + +Inner cycle number 22: +Max det_pot = 0.0004749397 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 1.00577e-05 +1 1.892604e-05 +2 5.655772e-06 +3 -1.880739e-07 +4 2.648242e-05 +5 5.910905e-06 +6 -6.540302e-06 +7 4.371973e-05 +8 4.899211e-06 +9 -2.60102e-05 +10 7.625768e-05 +11 1.402551e-05 +12 -2.17386e-05 +13 0.000119396 +14 2.799316e-05 +15 -8.956804e-06 +16 0.0001759737 +17 4.451381e-05 +18 1.579975e-06 +19 0.000269316 +20 6.993857e-05 +21 1.20163e-05 +22 0.000432825 +23 0.0001208201 +24 5.424681e-05 +25 0.0007210156 +26 0.0002167565 +27 0.0001531945 +28 0.001341023 +29 0.0004583582 +30 0.0005100012 +31 0.003496237 +32 0.00162863 +33 0.003060964 +34 0.02002656 +35 0.006465046 +36 -0.01692857 +37 -0.009434829 +38 -0.0006089456 +39 -0.0005381916 +40 -0.0004674376 +41 -0.0001247605 +42 2.518917e-06 +43 0.0001297983 +44 1.406325e-06 +45 2.671179e-05 +46 5.201725e-05 +47 3.386178e-05 +48 -4.062019e-05 +49 -0.0001151022 +50 -6.277045e-06 +51 -9.666419e-05 +52 -0.0001870513 +53 -2.448045e-06 +54 -9.843668e-05 +55 -0.0001944253 +56 -2.389334e-05 +57 -0.0001871616 +58 -0.0003504299 +59 -0.0001260961 +Maximum potential change = 0.003682782 +Maximum charge distribution change = 0.006621609 + +Current early stop count is: 0 + +Starting outer iteration number: 6 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998661 +2 4.000329 +3 0 +4 3.999079 +5 4.000311 +6 0 +7 3.999485 +8 3.999715 +9 0 +10 4.000611 +11 3.997802 +12 0 +13 4.000737 +14 3.995917 +15 0 +16 4.000594 +17 3.993648 +18 0 +19 4.000793 +20 3.989566 +21 0 +22 4.001517 +23 3.981431 +24 0 +25 4.001691 +26 3.968184 +27 0 +28 4.001625 +29 3.93898 +30 0 +31 4.000416 +32 3.840077 +33 0 +34 3.998167 +35 3.160505 +36 0 +37 33.55094 +38 15.11548 +39 28.57248 +40 0 +41 13.87553 +42 28.45654 +43 0 +44 13.79802 +45 28.4251 +46 0 +47 13.80305 +48 28.41332 +49 0 +50 13.83177 +51 28.42659 +52 0 +53 13.83559 +54 28.42269 +55 0 +56 13.84273 +57 28.43117 +58 0 +59 13.85719 +60 28.45558 + +Charge difference profile (A^-1): +1 0.0001874148 +2 -0.001529907 +3 0 +4 -0.0002221027 +5 -0.001525671 +6 0 +7 -0.0006363314 +8 -0.000916652 +9 0 +10 -0.001754313 +11 0.0009831754 +12 0 +13 -0.001888572 +14 0.002881375 +15 0 +16 -0.001737152 +17 0.005137185 +18 0 +19 -0.001944972 +20 0.009232222 +21 0 +22 -0.002659965 +23 0.01735343 +24 0 +25 -0.002842287 +26 0.03061501 +27 0 +28 -0.002767914 +29 0.05980514 +30 0 +31 -0.001567896 +32 0.1587217 +33 0 +34 0.0006896471 +35 0.8382796 +36 0 +37 -5.128373 +38 -1.299174 +39 -0.1470889 +40 0 +41 -0.06517955 +42 -0.03397052 +43 0 +44 0.01828053 +45 0.0002932952 +46 0 +47 0.007300724 +48 0.009246778 +49 0 +50 -0.01546863 +51 -0.001199231 +52 0 +53 -0.02524642 +54 -0.0001211415 +55 0 +56 -0.02642957 +57 -0.005782831 +58 0 +59 -0.04683958 +60 -0.03300585 + + +Inner cycle number 1: +Max det_pot = 0.01042067 + +Inner cycle number 2: +Max det_pot = 0.003468005 + +Inner cycle number 3: +Max det_pot = 0.003103711 + +Inner cycle number 4: +Max det_pot = 0.002829722 + +Inner cycle number 5: +Max det_pot = 0.00257697 + +Inner cycle number 6: +Max det_pot = 0.002344321 + +Inner cycle number 7: +Max det_pot = 0.002130605 + +Inner cycle number 8: +Max det_pot = 0.001934647 + +Inner cycle number 9: +Max det_pot = 0.001755276 + +Inner cycle number 10: +Max det_pot = 0.001591345 + +Inner cycle number 11: +Max det_pot = 0.001441739 + +Inner cycle number 12: +Max det_pot = 0.001305382 + +Inner cycle number 13: +Max det_pot = 0.001181251 + +Inner cycle number 14: +Max det_pot = 0.00106837 + +Inner cycle number 15: +Max det_pot = 0.000965822 + +Inner cycle number 16: +Max det_pot = 0.0008727439 + +Inner cycle number 17: +Max det_pot = 0.0007883301 + +Inner cycle number 18: +Max det_pot = 0.0007118305 + +Inner cycle number 19: +Max det_pot = 0.0006425496 + +Inner cycle number 20: +Max det_pot = 0.0005798443 + +Inner cycle number 21: +Max det_pot = 0.0005231216 + +Inner cycle number 22: +Max det_pot = 0.0004718362 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 1.083377e-05 +1 1.0251e-05 +2 5.320792e-06 +3 -3.358886e-07 +4 1.648764e-05 +5 5.400587e-06 +6 -7.264492e-06 +7 3.447964e-05 +8 4.184099e-06 +9 -2.860444e-05 +10 7.244522e-05 +11 1.60372e-05 +12 -2.229811e-05 +13 0.0001214808 +14 3.39451e-05 +15 -5.826467e-06 +16 0.0001849207 +17 5.522111e-05 +18 9.14204e-06 +19 0.0002907582 +20 8.825026e-05 +21 2.641392e-05 +22 0.0004808718 +23 0.0001546303 +24 8.403724e-05 +25 0.0008125304 +26 0.0002797421 +27 0.000217067 +28 0.001532649 +29 0.0005987655 +30 0.0006902432 +31 0.00405079 +32 0.00216643 +33 0.004030678 +34 0.02304384 +35 0.007188951 +36 -0.02016073 +37 -0.0112561 +38 -0.0007477448 +39 -0.0006548645 +40 -0.0005619842 +41 -0.0001500766 +42 2.426317e-06 +43 0.0001549293 +44 2.19635e-06 +45 3.235272e-05 +46 6.25091e-05 +47 4.031555e-05 +48 -4.814961e-05 +49 -0.0001366148 +50 -7.888827e-06 +51 -0.000115113 +52 -0.0002223371 +53 -3.590679e-06 +54 -0.0001175533 +55 -0.000231516 +56 -2.931534e-05 +57 -0.0002230435 +58 -0.0004167716 +59 -0.000151545 +Maximum potential change = 0.00359372 +Maximum charge distribution change = 0.006565208 + +Current early stop count is: 0 + +Starting outer iteration number: 7 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998646 +2 4.008504 +3 0 +4 3.999067 +5 4.011149 +6 0 +7 3.999471 +8 4.01278 +9 0 +10 4.000591 +11 4.010187 +12 0 +13 4.000711 +14 4.009376 +15 0 +16 4.000563 +17 4.009813 +18 0 +19 4.00075 +20 4.009217 +21 0 +22 4.001449 +23 4.000623 +24 0 +25 4.001585 +26 3.99212 +27 0 +28 4.001446 +29 3.964029 +30 0 +31 4.000073 +32 3.869756 +33 0 +34 3.997521 +35 3.18969 +36 0 +37 33.54855 +38 15.11227 +39 28.5743 +40 0 +41 13.87638 +42 28.45677 +43 0 +44 13.7979 +45 28.42504 +46 0 +47 13.80278 +48 28.41333 +49 0 +50 13.83164 +51 28.42661 +52 0 +53 13.83542 +54 28.42274 +55 0 +56 13.84263 +57 28.43123 +58 0 +59 13.85694 +60 28.45559 + +Charge difference profile (A^-1): +1 0.0002022445 +2 -0.009705273 +3 0 +4 -0.0002098848 +5 -0.01236415 +6 0 +7 -0.0006227898 +8 -0.01398126 +9 0 +10 -0.00173346 +11 -0.01140174 +12 0 +13 -0.001862803 +14 -0.01057752 +15 0 +16 -0.001705885 +17 -0.01102785 +18 0 +19 -0.001901547 +20 -0.01041793 +21 0 +22 -0.002592326 +23 -0.001838136 +24 0 +25 -0.002736704 +26 0.00667849 +27 0 +28 -0.002589217 +29 0.03475637 +30 0 +31 -0.001224396 +32 0.1290423 +33 0 +34 0.001336598 +35 0.8090951 +36 0 +37 -5.125981 +38 -1.295968 +39 -0.1489135 +40 0 +41 -0.06603663 +42 -0.0341951 +43 0 +44 0.01839779 +45 0.0003478622 +46 0 +47 0.007570047 +48 0.009244434 +49 0 +50 -0.01533643 +51 -0.001225651 +52 0 +53 -0.02507588 +54 -0.0001657013 +55 0 +56 -0.02633305 +57 -0.005838523 +58 0 +59 -0.0465966 +60 -0.03301591 + + +Inner cycle number 1: +Max det_pot = 0.01105582 + +Inner cycle number 2: +Max det_pot = 0.003380909 + +Inner cycle number 3: +Max det_pot = 0.003086019 + +Inner cycle number 4: +Max det_pot = 0.002813364 + +Inner cycle number 5: +Max det_pot = 0.002561883 + +Inner cycle number 6: +Max det_pot = 0.002330436 + +Inner cycle number 7: +Max det_pot = 0.002117854 + +Inner cycle number 8: +Max det_pot = 0.001922959 + +Inner cycle number 9: +Max det_pot = 0.001744581 + +Inner cycle number 10: +Max det_pot = 0.001581573 + +Inner cycle number 11: +Max det_pot = 0.001432823 + +Inner cycle number 12: +Max det_pot = 0.001297258 + +Inner cycle number 13: +Max det_pot = 0.001173857 + +Inner cycle number 14: +Max det_pot = 0.001061648 + +Inner cycle number 15: +Max det_pot = 0.0009597163 + +Inner cycle number 16: +Max det_pot = 0.0008672032 + +Inner cycle number 17: +Max det_pot = 0.0007833061 + +Inner cycle number 18: +Max det_pot = 0.0007072784 + +Inner cycle number 19: +Max det_pot = 0.0006384277 + +Inner cycle number 20: +Max det_pot = 0.0005761141 + +Inner cycle number 21: +Max det_pot = 0.0005197478 + +Inner cycle number 22: +Max det_pot = 0.0004687861 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 5.836279e-06 +1 -3.896894e-05 +2 -1.218914e-06 +3 -4.639406e-06 +4 -4.730806e-05 +5 -3.134219e-06 +6 -1.287713e-05 +7 -3.991825e-05 +8 -5.885174e-06 +9 -3.552774e-05 +10 6.45964e-06 +11 9.224053e-06 +12 -2.724331e-05 +13 5.57186e-05 +14 3.045092e-05 +15 -7.775817e-06 +16 0.000112116 +17 5.487842e-05 +18 1.087382e-05 +19 0.0002122282 +20 9.386563e-05 +21 3.604362e-05 +22 0.0004298552 +23 0.0001768515 +24 0.0001091413 +25 0.0007790094 +26 0.0003301136 +27 0.000278958 +28 0.001589689 +29 0.0007323031 +30 0.0008779044 +31 0.004438205 +32 0.002732946 +33 0.005058921 +34 0.02566066 +35 0.007666415 +36 -0.02337365 +37 -0.0130711 +38 -0.0008927946 +39 -0.000775136 +40 -0.0006574775 +41 -0.000175682 +42 2.136096e-06 +43 0.0001799542 +44 3.117366e-06 +45 3.825136e-05 +46 7.338536e-05 +47 4.674293e-05 +48 -5.548018e-05 +49 -0.0001577033 +50 -9.627093e-06 +51 -0.0001333344 +52 -0.0002570418 +53 -4.91828e-06 +54 -0.0001365336 +55 -0.0002681489 +56 -3.496123e-05 +57 -0.0002586356 +58 -0.00048231 +59 -0.0001772414 +Maximum potential change = 0.003572292 +Maximum charge distribution change = 0.03297705 + +Current early stop count is: 0 + +Starting outer iteration number: 8 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998666 +2 4.004226 +3 0 +4 3.999097 +5 4.005038 +6 0 +7 3.999504 +8 4.005045 +9 0 +10 4.000622 +11 4.002873 +12 0 +13 4.000739 +14 4.001348 +15 0 +16 4.000588 +17 3.999889 +18 0 +19 4.000769 +20 3.996704 +21 0 +22 4.001452 +23 3.988383 +24 0 +25 4.001558 +26 3.976316 +27 0 +28 4.001357 +29 3.947474 +30 0 +31 3.999843 +32 3.849897 +33 0 +34 3.997068 +35 3.173544 +36 0 +37 33.54787 +38 15.11171 +39 28.5772 +40 0 +41 13.87749 +42 28.45712 +43 0 +44 13.79797 +45 28.42504 +46 0 +47 13.80275 +48 28.41337 +49 0 +50 13.83159 +51 28.42664 +52 0 +53 13.83533 +54 28.42279 +55 0 +56 13.8426 +57 28.43129 +58 0 +59 13.8568 +60 28.45561 + +Charge difference profile (A^-1): +1 0.0001821906 +2 -0.005427269 +3 0 +4 -0.0002399559 +5 -0.006253424 +6 0 +7 -0.0006560466 +8 -0.006246703 +9 0 +10 -0.001764631 +11 -0.004087765 +12 0 +13 -0.001890565 +14 -0.002549149 +15 0 +16 -0.001730925 +17 -0.001104297 +18 0 +19 -0.001920813 +20 0.002094514 +21 0 +22 -0.002595307 +23 0.01040208 +24 0 +25 -0.002709655 +26 0.02248255 +27 0 +28 -0.002499937 +29 0.05131069 +30 0 +31 -0.0009945472 +32 0.148902 +33 0 +34 0.001789123 +35 0.8252405 +36 0 +37 -5.125305 +38 -1.295413 +39 -0.151816 +40 0 +41 -0.0671414 +42 -0.03455287 +43 0 +44 0.01833042 +45 0.0003484673 +46 0 +47 0.0075993 +48 0.00920241 +49 0 +50 -0.01528387 +51 -0.001254592 +52 0 +53 -0.02498731 +54 -0.0002241186 +55 0 +56 -0.0263004 +57 -0.005900546 +58 0 +59 -0.04644889 +60 -0.03303793 + + +Inner cycle number 1: +Max det_pot = 0.01166038 + +Inner cycle number 2: +Max det_pot = 0.003362908 + +Inner cycle number 3: +Max det_pot = 0.003069352 + +Inner cycle number 4: +Max det_pot = 0.002797972 + +Inner cycle number 5: +Max det_pot = 0.002547701 + +Inner cycle number 6: +Max det_pot = 0.002317396 + +Inner cycle number 7: +Max det_pot = 0.002105888 + +Inner cycle number 8: +Max det_pot = 0.001911997 + +Inner cycle number 9: +Max det_pot = 0.001734555 + +Inner cycle number 10: +Max det_pot = 0.001572418 + +Inner cycle number 11: +Max det_pot = 0.001424473 + +Inner cycle number 12: +Max det_pot = 0.001289653 + +Inner cycle number 13: +Max det_pot = 0.001166938 + +Inner cycle number 14: +Max det_pot = 0.00105536 + +Inner cycle number 15: +Max det_pot = 0.0009540066 + +Inner cycle number 16: +Max det_pot = 0.0008620232 + +Inner cycle number 17: +Max det_pot = 0.0007786102 + +Inner cycle number 18: +Max det_pot = 0.0007030244 + +Inner cycle number 19: +Max det_pot = 0.0006345764 + +Inner cycle number 20: +Max det_pot = 0.0005726295 + +Inner cycle number 21: +Max det_pot = 0.0005165965 + +Inner cycle number 22: +Max det_pot = 0.0004659376 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 -4.71091e-08 +1 -5.860364e-05 +2 -8.255746e-06 +3 -9.678722e-06 +4 -6.963902e-05 +5 -1.188746e-05 +6 -1.909701e-05 +7 -6.26653e-05 +8 -1.577465e-05 +9 -4.274152e-05 +10 -1.097499e-05 +11 2.641436e-06 +12 -3.221487e-05 +13 4.292065e-05 +14 2.74282e-05 +15 -9.476865e-06 +16 0.0001041958 +17 5.557893e-05 +18 1.339878e-05 +19 0.0002145109 +20 0.0001016235 +21 4.732737e-05 +22 0.0004568741 +23 0.0002021212 +24 0.000137558 +25 0.0008447958 +26 0.0003864301 +27 0.0003470615 +28 0.001748672 +29 0.0008788113 +30 0.001082073 +31 0.00494676 +32 0.003352551 +33 0.006143105 +34 0.02822307 +35 0.008116038 +36 -0.02656859 +37 -0.01488402 +38 -0.001044979 +39 -0.0008996761 +40 -0.0007543734 +41 -0.000201695 +42 1.424029e-06 +43 0.000204543 +44 4.120833e-06 +45 4.416385e-05 +46 8.420686e-05 +47 5.310913e-05 +48 -6.270747e-05 +49 -0.0001785241 +50 -1.1493e-05 +51 -0.0001514081 +52 -0.0002913233 +53 -6.441166e-06 +54 -0.0001554435 +55 -0.0003044458 +56 -4.083413e-05 +57 -0.0002940264 +58 -0.0005472186 +59 -0.0002031905 +Maximum potential change = 0.003552168 +Maximum charge distribution change = 0.02206623 + +Current early stop count is: 0 + +Starting outer iteration number: 9 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998675 +2 4.00166 +3 0 +4 3.999109 +5 4.001771 +6 0 +7 3.999515 +8 4.001237 +9 0 +10 4.000629 +11 3.999268 +12 0 +13 4.000741 +14 3.997453 +15 0 +16 4.000584 +17 3.995303 +18 0 +19 4.000755 +20 3.991302 +21 0 +22 4.001421 +23 3.983145 +24 0 +25 4.001495 +26 3.970009 +27 0 +28 4.001233 +29 3.940961 +30 0 +31 3.999591 +32 3.842506 +33 0 +34 3.996661 +35 3.168292 +36 0 +37 33.54578 +38 15.10866 +39 28.57902 +40 0 +41 13.87845 +42 28.45739 +43 0 +44 13.79787 +45 28.42497 +46 0 +47 13.80258 +48 28.41338 +49 0 +50 13.83147 +51 28.42666 +52 0 +53 13.83522 +54 28.42284 +55 0 +56 13.84255 +57 28.43135 +58 0 +59 13.85663 +60 28.45562 + +Charge difference profile (A^-1): +1 0.0001737416 +2 -0.002861733 +3 0 +4 -0.0002515026 +5 -0.002986489 +6 0 +7 -0.0006664922 +8 -0.002438577 +9 0 +10 -0.001771925 +11 -0.0004832577 +12 0 +13 -0.001892846 +14 0.001345701 +15 0 +16 -0.001726637 +17 0.003481777 +18 0 +19 -0.001906538 +20 0.007497119 +21 0 +22 -0.00256383 +23 0.01564035 +24 0 +25 -0.002646723 +26 0.02878925 +27 0 +28 -0.002375789 +29 0.05782414 +30 0 +31 -0.0007427718 +32 0.1562925 +33 0 +34 0.002196258 +35 0.8304933 +36 0 +37 -5.123207 +38 -1.292363 +39 -0.1536339 +40 0 +41 -0.06810442 +42 -0.03481578 +43 0 +44 0.0184313 +45 0.0004169384 +46 0 +47 0.007766762 +48 0.009194395 +49 0 +50 -0.01517329 +51 -0.001269639 +52 0 +53 -0.02486771 +54 -0.0002726547 +55 0 +56 -0.02624698 +57 -0.005957258 +58 0 +59 -0.04628383 +60 -0.03305482 + + +Inner cycle number 1: +Max det_pot = 0.01213821 + +Inner cycle number 2: +Max det_pot = 0.003344522 + +Inner cycle number 3: +Max det_pot = 0.003052329 + +Inner cycle number 4: +Max det_pot = 0.002782251 + +Inner cycle number 5: +Max det_pot = 0.002533216 + +Inner cycle number 6: +Max det_pot = 0.002304078 + +Inner cycle number 7: +Max det_pot = 0.002093665 + +Inner cycle number 8: +Max det_pot = 0.0019008 + +Inner cycle number 9: +Max det_pot = 0.001724315 + +Inner cycle number 10: +Max det_pot = 0.001563067 + +Inner cycle number 11: +Max det_pot = 0.001415946 + +Inner cycle number 12: +Max det_pot = 0.001281887 + +Inner cycle number 13: +Max det_pot = 0.001159872 + +Inner cycle number 14: +Max det_pot = 0.001048938 + +Inner cycle number 15: +Max det_pot = 0.0009481756 + +Inner cycle number 16: +Max det_pot = 0.0008567332 + +Inner cycle number 17: +Max det_pot = 0.0007738147 + +Inner cycle number 18: +Max det_pot = 0.0006986801 + +Inner cycle number 19: +Max det_pot = 0.0006306435 + +Inner cycle number 20: +Max det_pot = 0.000569071 + +Inner cycle number 21: +Max det_pot = 0.0005133784 + +Inner cycle number 22: +Max det_pot = 0.0004630289 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 -5.861015e-06 +1 -6.621183e-05 +2 -1.48987e-05 +3 -1.478402e-05 +4 -7.71082e-05 +5 -1.993216e-05 +6 -2.522599e-05 +7 -6.866822e-05 +8 -2.461016e-05 +9 -4.959012e-05 +10 -1.283453e-05 +11 -2.89518e-06 +12 -3.656583e-05 +13 4.668488e-05 +14 2.569049e-05 +15 -1.026096e-05 +16 0.000115311 +17 5.809639e-05 +18 1.735463e-05 +19 0.0002383429 +20 0.0001120832 +21 6.079785e-05 +22 0.0005038219 +23 0.0002307909 +24 0.0001696088 +25 0.0009330822 +26 0.0004484589 +27 0.0004214007 +28 0.0019289 +29 0.001037107 +30 0.001301818 +31 0.005478066 +32 0.004016552 +33 0.007271451 +34 0.03063361 +35 0.008476325 +36 -0.02974499 +37 -0.01669075 +38 -0.001203302 +39 -0.001027855 +40 -0.000852409 +41 -0.0002280311 +42 4.866876e-07 +43 0.0002290045 +44 5.26496e-06 +45 5.025193e-05 +46 9.523891e-05 +47 5.94461e-05 +48 -6.976344e-05 +49 -0.000198973 +50 -1.347276e-05 +51 -0.000169298 +52 -0.0003251233 +53 -8.147399e-06 +54 -0.0001742575 +55 -0.0003403677 +56 -4.692608e-05 +57 -0.0003291941 +58 -0.0006114621 +59 -0.0002293819 +Maximum potential change = 0.003531619 +Maximum charge distribution change = 0.008211692 + +Current early stop count is: 0 + +Starting outer iteration number: 10 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998702 +2 4.000195 +3 0 +4 3.999135 +5 4.000057 +6 0 +7 3.999539 +8 3.999351 +9 0 +10 4.000649 +11 3.997445 +12 0 +13 4.000756 +14 3.995534 +15 0 +16 4.000591 +17 3.993186 +18 0 +19 4.000751 +20 3.988914 +21 0 +22 4.0014 +23 3.9808 +24 0 +25 4.001444 +26 3.967333 +27 0 +28 4.001125 +29 3.938403 +30 0 +31 3.99937 +32 3.839787 +33 0 +34 3.996342 +35 3.167123 +36 0 +37 33.54578 +38 15.11003 +39 28.58261 +40 0 +41 13.88005 +42 28.45782 +43 0 +44 13.79823 +45 28.42505 +46 0 +47 13.80239 +48 28.41338 +49 0 +50 13.8308 +51 28.42658 +52 0 +53 13.8344 +54 28.4228 +55 0 +56 13.8422 +57 28.43138 +58 0 +59 13.85659 +60 28.45568 + +Charge difference profile (A^-1): +1 0.0001464571 +2 -0.001396794 +3 0 +4 -0.0002780513 +5 -0.001272045 +6 0 +7 -0.0006902353 +8 -0.0005526657 +9 0 +10 -0.001791817 +11 0.001339794 +12 0 +13 -0.001907566 +14 0.003264679 +15 0 +16 -0.001733945 +17 0.00559876 +18 0 +19 -0.001902734 +20 0.009884715 +21 0 +22 -0.002543124 +23 0.01798441 +24 0 +25 -0.002595805 +26 0.03146566 +27 0 +28 -0.002267961 +29 0.06038222 +30 0 +31 -0.0005215561 +32 0.1590112 +33 0 +34 0.002514969 +35 0.8316617 +36 0 +37 -5.123205 +38 -1.293727 +39 -0.1572238 +40 0 +41 -0.06970157 +42 -0.03525447 +43 0 +44 0.01806886 +45 0.0003392992 +46 0 +47 0.007955693 +48 0.009190914 +49 0 +50 -0.01449437 +51 -0.001186762 +52 0 +53 -0.02405694 +54 -0.0002318525 +55 0 +56 -0.02590046 +57 -0.005995338 +58 0 +59 -0.04624184 +60 -0.03310908 + + +Inner cycle number 1: +Max det_pot = 0.01249826 + +Inner cycle number 2: +Max det_pot = 0.003327862 + +Inner cycle number 3: +Max det_pot = 0.003036905 + +Inner cycle number 4: +Max det_pot = 0.002768008 + +Inner cycle number 5: +Max det_pot = 0.002520093 + +Inner cycle number 6: +Max det_pot = 0.002292013 + +Inner cycle number 7: +Max det_pot = 0.002082595 + +Inner cycle number 8: +Max det_pot = 0.00189066 + +Inner cycle number 9: +Max det_pot = 0.001715042 + +Inner cycle number 10: +Max det_pot = 0.001554599 + +Inner cycle number 11: +Max det_pot = 0.001408225 + +Inner cycle number 12: +Max det_pot = 0.001274854 + +Inner cycle number 13: +Max det_pot = 0.001153474 + +Inner cycle number 14: +Max det_pot = 0.001043124 + +Inner cycle number 15: +Max det_pot = 0.0009428966 + +Inner cycle number 16: +Max det_pot = 0.0008519441 + +Inner cycle number 17: +Max det_pot = 0.0007694734 + +Inner cycle number 18: +Max det_pot = 0.0006947476 + +Inner cycle number 19: +Max det_pot = 0.0006270834 + +Inner cycle number 20: +Max det_pot = 0.0005658499 + +Inner cycle number 21: +Max det_pot = 0.0005104656 + +Inner cycle number 22: +Max det_pot = 0.000460396 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 -1.123328e-05 +1 -6.750318e-05 +2 -2.071371e-05 +3 -1.972615e-05 +4 -7.739265e-05 +5 -2.683767e-05 +6 -3.10246e-05 +7 -6.707525e-05 +8 -3.19967e-05 +9 -5.585763e-05 +10 -7.552074e-06 +11 -6.997691e-06 +12 -4.010882e-05 +13 5.773701e-05 +14 2.559978e-05 +15 -9.962139e-06 +16 0.0001341063 +17 6.272644e-05 +18 2.288129e-05 +19 0.0002703234 +20 0.0001254282 +21 7.651856e-05 +22 0.0005580404 +23 0.000262951 +24 0.0002052031 +25 0.001028622 +26 0.0005159701 +27 0.0005015716 +28 0.002114119 +29 0.001206275 +30 0.001535981 +31 0.006014573 +32 0.004718646 +33 0.008433281 +34 0.03288365 +35 0.008741083 +36 -0.03290484 +37 -0.01849817 +38 -0.001369236 +39 -0.001160944 +40 -0.0009526521 +41 -0.0002548453 +42 -1.145225e-06 +43 0.0002525549 +44 6.424381e-06 +45 5.64581e-05 +46 0.0001064918 +47 6.575782e-05 +48 -7.619036e-05 +49 -0.0002181385 +50 -1.548166e-05 +51 -0.0001864048 +52 -0.0003573279 +53 -9.958731e-06 +54 -0.0001927025 +55 -0.0003754464 +56 -5.321819e-05 +57 -0.0003642347 +58 -0.0006752513 +59 -0.0002558416 +Maximum potential change = 0.003513007 +Maximum charge distribution change = 0.003988851 + +Current early stop count is: 0 + +Starting outer iteration number: 11 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998693 +2 3.999144 +3 0 +4 3.999123 +5 3.998915 +6 0 +7 3.999523 +8 3.998154 +9 0 +10 4.00063 +11 3.996246 +12 0 +13 4.000731 +14 3.994315 +15 0 +16 4.000559 +17 3.99195 +18 0 +19 4.000708 +20 3.987558 +21 0 +22 4.001341 +23 3.979418 +24 0 +25 4.001357 +26 3.965808 +27 0 +28 4.000985 +29 3.937128 +30 0 +31 3.99913 +32 3.83852 +33 0 +34 3.996056 +35 3.167186 +36 0 +37 33.54329 +38 15.10543 +39 28.58381 +40 0 +41 13.88046 +42 28.45801 +43 0 +44 13.7979 +45 28.42495 +46 0 +47 13.80241 +48 28.41344 +49 0 +50 13.83149 +51 28.42675 +52 0 +53 13.8352 +54 28.42298 +55 0 +56 13.84266 +57 28.43149 +58 0 +59 13.85645 +60 28.45568 + +Charge difference profile (A^-1): +1 0.0001552572 +2 -0.0003458543 +3 0 +4 -0.0002659943 +5 -0.000130129 +6 0 +7 -0.0006745012 +8 0.0006445655 +9 0 +10 -0.001772571 +11 0.002538535 +12 0 +13 -0.001883015 +14 0.004484022 +15 0 +16 -0.001701493 +17 0.006834577 +18 0 +19 -0.001859214 +20 0.01124015 +21 0 +22 -0.002483895 +23 0.01936666 +24 0 +25 -0.002508432 +26 0.03299029 +27 0 +28 -0.002127749 +29 0.0616569 +30 0 +31 -0.0002812679 +32 0.1602786 +33 0 +34 0.002801604 +35 0.8315984 +36 0 +37 -5.120721 +38 -1.289127 +39 -0.1584236 +40 0 +41 -0.0701088 +42 -0.03544009 +43 0 +44 0.01840335 +45 0.0004420425 +46 0 +47 0.007938959 +48 0.009132926 +49 0 +50 -0.01518641 +51 -0.001356989 +52 0 +53 -0.02485549 +54 -0.0004071707 +55 0 +56 -0.02635542 +57 -0.006106132 +58 0 +59 -0.046103 +60 -0.03310524 + + +Inner cycle number 1: +Max det_pot = 0.01275799 + +Inner cycle number 2: +Max det_pot = 0.003310144 + +Inner cycle number 3: +Max det_pot = 0.003020506 + +Inner cycle number 4: +Max det_pot = 0.002752867 + +Inner cycle number 5: +Max det_pot = 0.002506146 + +Inner cycle number 6: +Max det_pot = 0.002279192 + +Inner cycle number 7: +Max det_pot = 0.002070832 + +Inner cycle number 8: +Max det_pot = 0.001879887 + +Inner cycle number 9: +Max det_pot = 0.001705191 + +Inner cycle number 10: +Max det_pot = 0.001545605 + +Inner cycle number 11: +Max det_pot = 0.001400024 + +Inner cycle number 12: +Max det_pot = 0.001267386 + +Inner cycle number 13: +Max det_pot = 0.00114668 + +Inner cycle number 14: +Max det_pot = 0.00103695 + +Inner cycle number 15: +Max det_pot = 0.0009372914 + +Inner cycle number 16: +Max det_pot = 0.0008468594 + +Inner cycle number 17: +Max det_pot = 0.0007648644 + +Inner cycle number 18: +Max det_pot = 0.0006905726 + +Inner cycle number 19: +Max det_pot = 0.000623304 + +Inner cycle number 20: +Max det_pot = 0.0005624305 + +Inner cycle number 21: +Max det_pot = 0.0005073735 + +Inner cycle number 22: +Max det_pot = 0.0004576012 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 -1.561448e-05 +1 -6.447515e-05 +2 -2.540375e-05 +3 -2.40407e-05 +4 -7.314644e-05 +5 -3.234571e-05 +6 -3.603381e-05 +7 -6.096027e-05 +8 -3.772421e-05 +9 -6.110432e-05 +10 2.103221e-06 +11 -9.443782e-06 +12 -4.243551e-05 +13 7.302647e-05 +14 2.733849e-05 +15 -8.211375e-06 +16 0.0001568503 +17 6.955951e-05 +18 3.030844e-05 +19 0.0003062355 +20 0.0001416429 +21 9.47581e-05 +22 0.0006157332 +23 0.000298536 +24 0.0002444677 +25 0.001127142 +26 0.0005886288 +27 0.0005874203 +28 0.002300029 +29 0.00138543 +30 0.001783773 +31 0.006552695 +32 0.00545325 +33 0.009619499 +34 0.03497945 +35 0.00891478 +36 -0.03604677 +37 -0.02029676 +38 -0.001540681 +39 -0.001296874 +40 -0.001053068 +41 -0.0002819184 +42 -2.751405e-06 +43 0.0002764156 +44 7.755801e-06 +45 6.269034e-05 +46 0.0001176249 +47 7.199759e-05 +48 -8.317989e-05 +49 -0.0002383574 +50 -1.773643e-05 +51 -0.0002042104 +52 -0.0003906845 +53 -1.206059e-05 +54 -0.0002115517 +55 -0.0004110428 +56 -5.977044e-05 +57 -0.000399093 +58 -0.0007384155 +59 -0.000282515 +Maximum potential change = 0.003493233 +Maximum charge distribution change = 0.005111383 + +Current early stop count is: 0 + +Starting outer iteration number: 12 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998668 +2 3.999082 +3 0 +4 3.999095 +5 3.998875 +6 0 +7 3.999492 +8 3.998135 +9 0 +10 4.000595 +11 3.996181 +12 0 +13 4.000692 +14 3.994281 +15 0 +16 4.000514 +17 3.992014 +18 0 +19 4.000653 +20 3.987604 +21 0 +22 4.001271 +23 3.979397 +24 0 +25 4.001262 +26 3.96577 +27 0 +28 4.000843 +29 3.937388 +30 0 +31 3.998901 +32 3.838893 +33 0 +34 3.995824 +35 3.16873 +36 0 +37 33.54175 +38 15.10275 +39 28.58566 +40 0 +41 13.8817 +42 28.45835 +43 0 +44 13.79816 +45 28.42495 +46 0 +47 13.80269 +48 28.4135 +49 0 +50 13.83178 +51 28.42683 +52 0 +53 13.83541 +54 28.42307 +55 0 +56 13.84278 +57 28.43158 +58 0 +59 13.85634 +60 28.4557 + +Charge difference profile (A^-1): +1 0.0001801372 +2 -0.0002832545 +3 0 +4 -0.0002383669 +5 -9.060757e-05 +6 0 +7 -0.0006438829 +8 0.0006641161 +9 0 +10 -0.001737864 +11 0.002603389 +12 0 +13 -0.001844099 +14 0.004517459 +15 0 +16 -0.001656623 +17 0.006770672 +18 0 +19 -0.001804711 +20 0.01119463 +21 0 +22 -0.002414092 +23 0.01938742 +24 0 +25 -0.002413443 +26 0.03302853 +27 0 +28 -0.001986007 +29 0.0613965 +30 0 +31 -5.282582e-05 +32 0.1599054 +33 0 +34 0.003033231 +35 0.8300545 +36 0 +37 -5.119178 +38 -1.286451 +39 -0.1602735 +40 0 +41 -0.07135299 +42 -0.03578067 +43 0 +44 0.01813708 +45 0.0004369628 +46 0 +47 0.007654677 +48 0.009067792 +49 0 +50 -0.01548277 +51 -0.001441254 +52 0 +53 -0.02505914 +54 -0.0005043534 +55 0 +56 -0.02648162 +57 -0.00618685 +58 0 +59 -0.04599155 +60 -0.03312664 + + +Inner cycle number 1: +Max det_pot = 0.01292356 + +Inner cycle number 2: +Max det_pot = 0.003293417 + +Inner cycle number 3: +Max det_pot = 0.003005028 + +Inner cycle number 4: +Max det_pot = 0.002738578 + +Inner cycle number 5: +Max det_pot = 0.002492985 + +Inner cycle number 6: +Max det_pot = 0.002267096 + +Inner cycle number 7: +Max det_pot = 0.002059735 + +Inner cycle number 8: +Max det_pot = 0.001869725 + +Inner cycle number 9: +Max det_pot = 0.0016959 + +Inner cycle number 10: +Max det_pot = 0.001537123 + +Inner cycle number 11: +Max det_pot = 0.00139229 + +Inner cycle number 12: +Max det_pot = 0.001260343 + +Inner cycle number 13: +Max det_pot = 0.001140275 + +Inner cycle number 14: +Max det_pot = 0.001031129 + +Inner cycle number 15: +Max det_pot = 0.000932007 + +Inner cycle number 16: +Max det_pot = 0.0008420659 + +Inner cycle number 17: +Max det_pot = 0.0007605196 + +Inner cycle number 18: +Max det_pot = 0.0006866372 + +Inner cycle number 19: +Max det_pot = 0.0006197416 + +Inner cycle number 20: +Max det_pot = 0.0005592075 + +Inner cycle number 21: +Max det_pot = 0.0005044591 + +Inner cycle number 22: +Max det_pot = 0.000454967 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 -1.922846e-05 +1 -6.224942e-05 +2 -2.932902e-05 +3 -2.781433e-05 +4 -7.000892e-05 +5 -3.689865e-05 +6 -4.037248e-05 +7 -5.62718e-05 +8 -4.230151e-05 +9 -6.54549e-05 +10 1.039525e-05 +11 -1.07192e-05 +12 -4.371353e-05 +13 8.661259e-05 +14 3.036129e-05 +15 -5.247842e-06 +16 0.0001771566 +17 7.792915e-05 +18 3.932891e-05 +19 0.0003392917 +20 0.0001599326 +21 0.0001151625 +22 0.0006703574 +23 0.0003367121 +24 0.0002868955 +25 0.001221696 +26 0.0006653147 +27 0.0006781774 +28 0.002479934 +29 0.001572971 +30 0.00204385 +31 0.007086169 +32 0.006214291 +33 0.01082149 +34 0.03692307 +35 0.008998264 +36 -0.03917203 +37 -0.02209029 +38 -0.001718307 +39 -0.001436767 +40 -0.001155226 +41 -0.0003094005 +42 -4.955685e-06 +43 0.0002994892 +44 9.154126e-06 +45 6.869517e-05 +46 0.0001282362 +47 7.816258e-05 +48 -9.029575e-05 +49 -0.0002587541 +50 -2.014673e-05 +51 -0.0002220507 +52 -0.0004239546 +53 -1.437064e-05 +54 -0.00023043 +55 -0.0004464894 +56 -6.655017e-05 +57 -0.0004337865 +58 -0.0008010228 +59 -0.0003094221 +Maximum potential change = 0.00347458 +Maximum charge distribution change = 0.002973932 + +Current early stop count is: 0 + +Starting outer iteration number: 13 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998651 +2 3.999435 +3 0 +4 3.999076 +5 3.999326 +6 0 +7 3.99947 +8 3.998657 +9 0 +10 4.000569 +11 3.996622 +12 0 +13 4.000663 +14 3.994791 +15 0 +16 4.000479 +17 3.992714 +18 0 +19 4.00061 +20 3.988346 +21 0 +22 4.001214 +23 3.980035 +24 0 +25 4.001181 +26 3.966468 +27 0 +28 4.00072 +29 3.938489 +30 0 +31 3.998703 +32 3.840191 +33 0 +34 3.99566 +35 3.171004 +36 0 +37 33.53928 +38 15.09927 +39 28.58728 +40 0 +41 13.88224 +42 28.45853 +43 0 +44 13.79751 +45 28.42479 +46 0 +47 13.80186 +48 28.41343 +49 0 +50 13.83116 +51 28.42676 +52 0 +53 13.83486 +54 28.42305 +55 0 +56 13.84251 +57 28.4316 +58 0 +59 13.8561 +60 28.4557 + +Charge difference profile (A^-1): +1 0.000196972 +2 -0.0006363435 +3 0 +4 -0.0002191288 +5 -0.0005414939 +6 0 +7 -0.0006220159 +8 0.0001414172 +9 0 +10 -0.001712116 +11 0.002162726 +12 0 +13 -0.00181464 +14 0.004007259 +15 0 +16 -0.001621974 +17 0.006071166 +18 0 +19 -0.001761343 +20 0.01045303 +21 0 +22 -0.002356508 +23 0.01874963 +24 0 +25 -0.002332793 +26 0.03233061 +27 0 +28 -0.001862938 +29 0.06029604 +30 0 +31 0.0001453854 +32 0.1586078 +33 0 +34 0.003196725 +35 0.8277807 +36 0 +37 -5.11671 +38 -1.282973 +39 -0.1618908 +40 0 +41 -0.07188855 +42 -0.03596229 +43 0 +44 0.01879271 +45 0.0006020645 +46 0 +47 0.008486467 +48 0.009142413 +49 0 +50 -0.01485467 +51 -0.001371807 +52 0 +53 -0.02451733 +54 -0.0004824291 +55 0 +56 -0.02620552 +57 -0.006210399 +58 0 +59 -0.04575109 +60 -0.03312857 + + +Inner cycle number 1: +Max det_pot = 0.01300458 + +Inner cycle number 2: +Max det_pot = 0.003276544 + +Inner cycle number 3: +Max det_pot = 0.002989417 + +Inner cycle number 4: +Max det_pot = 0.00272417 + +Inner cycle number 5: +Max det_pot = 0.002479717 + +Inner cycle number 6: +Max det_pot = 0.002254902 + +Inner cycle number 7: +Max det_pot = 0.00204855 + +Inner cycle number 8: +Max det_pot = 0.001859484 + +Inner cycle number 9: +Max det_pot = 0.001686538 + +Inner cycle number 10: +Max det_pot = 0.001528576 + +Inner cycle number 11: +Max det_pot = 0.001384498 + +Inner cycle number 12: +Max det_pot = 0.001253249 + +Inner cycle number 13: +Max det_pot = 0.001133822 + +Inner cycle number 14: +Max det_pot = 0.001025266 + +Inner cycle number 15: +Max det_pot = 0.0009266843 + +Inner cycle number 16: +Max det_pot = 0.000837238 + +Inner cycle number 17: +Max det_pot = 0.0007561438 + +Inner cycle number 18: +Max det_pot = 0.0006826738 + +Inner cycle number 19: +Max det_pot = 0.000616154 + +Inner cycle number 20: +Max det_pot = 0.000555962 + +Inner cycle number 21: +Max det_pot = 0.0005015244 + +Inner cycle number 22: +Max det_pot = 0.0004523146 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 -2.246734e-05 +1 -6.233619e-05 +2 -3.288043e-05 +3 -3.131157e-05 +4 -6.978387e-05 +5 -4.09814e-05 +6 -4.434422e-05 +7 -5.500186e-05 +8 -4.628334e-05 +9 -6.921877e-05 +10 1.550222e-05 +11 -1.134765e-05 +12 -4.429081e-05 +13 9.654226e-05 +14 3.407845e-05 +15 -1.49466e-06 +16 0.0001927346 +17 8.711125e-05 +18 4.944823e-05 +19 0.0003670114 +20 0.0001794537 +21 0.0001371966 +22 0.0007196635 +23 0.0003766159 +24 0.0003318128 +25 0.001309861 +26 0.0007449047 +27 0.0007729228 +28 0.00265131 +29 0.001767337 +30 0.00231478 +31 0.007612798 +32 0.006996163 +33 0.0120315 +34 0.0387214 +35 0.008995988 +36 -0.04228035 +37 -0.02387729 +38 -0.001901831 +39 -0.001579839 +40 -0.001257846 +41 -0.0003371497 +42 -6.882226e-06 +43 0.0003233853 +44 1.076948e-05 +45 7.548229e-05 +46 0.0001401951 +47 8.437284e-05 +48 -9.675725e-05 +49 -0.0002778873 +50 -2.258923e-05 +51 -0.0002393068 +52 -0.0004560243 +53 -1.679353e-05 +54 -0.0002489911 +55 -0.0004811886 +56 -7.350932e-05 +57 -0.0004681878 +58 -0.0008628662 +59 -0.000336539 +Maximum potential change = 0.00345578 +Maximum charge distribution change = 0.003864452 + +Current early stop count is: 0 + +Starting outer iteration number: 14 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998639 +2 3.999658 +3 0 +4 3.999062 +5 3.999616 +6 0 +7 3.999454 +8 3.998998 +9 0 +10 4.00055 +11 3.996909 +12 0 +13 4.00064 +14 3.995125 +15 0 +16 4.000452 +17 3.993177 +18 0 +19 4.000574 +20 3.988844 +21 0 +22 4.001165 +23 3.980467 +24 0 +25 4.001112 +26 3.966952 +27 0 +28 4.000612 +29 3.939246 +30 0 +31 3.99853 +32 3.841116 +33 0 +34 3.995555 +35 3.172874 +36 0 +37 33.53753 +38 15.0969 +39 28.58927 +40 0 +41 13.8832 +42 28.45882 +43 0 +44 13.79748 +45 28.42476 +46 0 +47 13.80172 +48 28.41344 +49 0 +50 13.83109 +51 28.42679 +52 0 +53 13.83476 +54 28.4231 +55 0 +56 13.84247 +57 28.43166 +58 0 +59 13.85595 +60 28.45571 + +Charge difference profile (A^-1): +1 0.0002090485 +2 -0.0008589591 +3 0 +4 -0.0002052238 +5 -0.0008310575 +6 0 +7 -0.0006059019 +8 -0.0001995444 +9 0 +10 -0.001692519 +11 0.001876319 +12 0 +13 -0.00179171 +14 0.003673701 +15 0 +16 -0.001594484 +17 0.005607743 +18 0 +19 -0.001726024 +20 0.009954733 +21 0 +22 -0.002308139 +23 0.01831837 +24 0 +25 -0.00226326 +26 0.03184689 +27 0 +28 -0.001754952 +29 0.05953849 +30 0 +31 0.0003179227 +32 0.1576825 +33 0 +34 0.003302107 +35 0.8259106 +36 0 +37 -5.114961 +38 -1.280597 +39 -0.1638767 +40 0 +41 -0.07285339 +42 -0.03624809 +43 0 +44 0.01881872 +45 0.0006313771 +46 0 +47 0.00862821 +48 0.009126911 +49 0 +50 -0.01478835 +51 -0.001398984 +52 0 +53 -0.0244166 +54 -0.0005305425 +55 0 +56 -0.02617284 +57 -0.006268218 +58 0 +59 -0.04559761 +60 -0.0331419 + + +Inner cycle number 1: +Max det_pot = 0.01301511 + +Inner cycle number 2: +Max det_pot = 0.003260476 + +Inner cycle number 3: +Max det_pot = 0.002974553 + +Inner cycle number 4: +Max det_pot = 0.002710454 + +Inner cycle number 5: +Max det_pot = 0.002467087 + +Inner cycle number 6: +Max det_pot = 0.002243297 + +Inner cycle number 7: +Max det_pot = 0.002037907 + +Inner cycle number 8: +Max det_pot = 0.001849739 + +Inner cycle number 9: +Max det_pot = 0.001677631 + +Inner cycle number 10: +Max det_pot = 0.001520446 + +Inner cycle number 11: +Max det_pot = 0.001377087 + +Inner cycle number 12: +Max det_pot = 0.001246501 + +Inner cycle number 13: +Max det_pot = 0.001127685 + +Inner cycle number 14: +Max det_pot = 0.00101969 + +Inner cycle number 15: +Max det_pot = 0.0009216228 + +Inner cycle number 16: +Max det_pot = 0.0008326473 + +Inner cycle number 17: +Max det_pot = 0.0007519831 + +Inner cycle number 18: +Max det_pot = 0.0006789055 + +Inner cycle number 19: +Max det_pot = 0.0006127431 + +Inner cycle number 20: +Max det_pot = 0.0005528763 + +Inner cycle number 21: +Max det_pot = 0.0004987344 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -2.54845e-05 +1 -6.362296e-05 +2 -3.606827e-05 +3 -3.463233e-05 +4 -7.111021e-05 +5 -4.462498e-05 +6 -4.807124e-05 +7 -5.561884e-05 +8 -4.974123e-05 +9 -7.253754e-05 +10 1.873054e-05 +11 -1.154677e-05 +12 -4.433951e-05 +13 0.0001042345 +14 3.805508e-05 +15 2.828825e-06 +16 0.0002053766 +17 9.638552e-05 +18 6.038044e-05 +19 0.0003911625 +20 0.0001989547 +21 0.0001604973 +22 0.0007649366 +23 0.0004160646 +24 0.0003786977 +25 0.001392604 +26 0.0008233233 +27 0.0008708776 +28 0.002814964 +29 0.001959331 +30 0.002595051 +31 0.008128328 +32 0.007761876 +33 0.0132416 +34 0.04036685 +35 0.008919314 +36 -0.04532769 +37 -0.02563439 +38 -0.002088962 +39 -0.001724657 +40 -0.001360353 +41 -0.0003648869 +42 -9.143098e-06 +43 0.0003466007 +44 1.245396e-05 +45 8.223722e-05 +46 0.0001520205 +47 9.046103e-05 +48 -0.0001030586 +49 -0.0002965781 +50 -2.511854e-05 +51 -0.0002562173 +52 -0.0004873161 +53 -1.93585e-05 +54 -0.0002672518 +55 -0.0005151451 +56 -8.058119e-05 +57 -0.0005019351 +58 -0.000923289 +59 -0.0003635034 +Maximum potential change = 0.003392912 +Maximum charge distribution change = 0.002639141 + +Current early stop count is: 0 + +Starting outer iteration number: 15 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99863 +2 3.999676 +3 0 +4 3.999052 +5 3.999665 +6 0 +7 3.999442 +8 3.999078 +9 0 +10 4.000534 +11 3.996955 +12 0 +13 4.000622 +14 3.995198 +15 0 +16 4.000429 +17 3.993334 +18 0 +19 4.000545 +20 3.989018 +21 0 +22 4.001124 +23 3.980599 +24 0 +25 4.001051 +26 3.967118 +27 0 +28 4.000517 +29 3.939621 +30 0 +31 3.998382 +32 3.841633 +33 0 +34 3.995505 +35 3.17426 +36 0 +37 33.53594 +38 15.09475 +39 28.59129 +40 0 +41 13.88418 +42 28.45911 +43 0 +44 13.79751 +45 28.42475 +46 0 +47 13.80161 +48 28.41346 +49 0 +50 13.83107 +51 28.42682 +52 0 +53 13.83469 +54 28.42315 +55 0 +56 13.84247 +57 28.43172 +58 0 +59 13.85581 +60 28.45573 + +Charge difference profile (A^-1): +1 0.0002178906 +2 -0.0008769687 +3 0 +4 -0.0001949184 +5 -0.0008803552 +6 0 +7 -0.0005936924 +8 -0.0002794519 +9 0 +10 -0.001677255 +11 0.001829966 +12 0 +13 -0.001773445 +14 0.00360045 +15 0 +16 -0.001572149 +17 0.005450535 +18 0 +19 -0.001696693 +20 0.009780257 +21 0 +22 -0.002267051 +23 0.0181858 +24 0 +25 -0.002203039 +26 0.0316802 +27 0 +28 -0.001660325 +29 0.05916345 +30 0 +31 0.0004659222 +32 0.1571656 +33 0 +34 0.003352535 +35 0.8245245 +36 0 +37 -5.113373 +38 -1.278451 +39 -0.1659008 +40 0 +41 -0.07383174 +42 -0.03654207 +43 0 +44 0.01879235 +45 0.0006433822 +46 0 +47 0.008733955 +48 0.009105274 +49 0 +50 -0.01476439 +51 -0.001435967 +52 0 +53 -0.02434274 +54 -0.0005831256 +55 0 +56 -0.02616881 +57 -0.006330962 +58 0 +59 -0.04546297 +60 -0.03315841 + + +Inner cycle number 1: +Max det_pot = 0.01294491 + +Inner cycle number 2: +Max det_pot = 0.003245034 + +Inner cycle number 3: +Max det_pot = 0.002960272 + +Inner cycle number 4: +Max det_pot = 0.002697277 + +Inner cycle number 5: +Max det_pot = 0.002454957 + +Inner cycle number 6: +Max det_pot = 0.002232153 + +Inner cycle number 7: +Max det_pot = 0.002027687 + +Inner cycle number 8: +Max det_pot = 0.001840384 + +Inner cycle number 9: +Max det_pot = 0.001669079 + +Inner cycle number 10: +Max det_pot = 0.001512641 + +Inner cycle number 11: +Max det_pot = 0.001369973 + +Inner cycle number 12: +Max det_pot = 0.001240024 + +Inner cycle number 13: +Max det_pot = 0.001121795 + +Inner cycle number 14: +Max det_pot = 0.001014339 + +Inner cycle number 15: +Max det_pot = 0.0009167658 + +Inner cycle number 16: +Max det_pot = 0.0008282422 + +Inner cycle number 17: +Max det_pot = 0.0007479909 + +Inner cycle number 18: +Max det_pot = 0.0006752898 + +Inner cycle number 19: +Max det_pot = 0.0006094705 + +Inner cycle number 20: +Max det_pot = 0.0005499159 + +Inner cycle number 21: +Max det_pot = 0.0004960577 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -2.830289e-05 +1 -6.502738e-05 +2 -3.909988e-05 +3 -3.780288e-05 +4 -7.270758e-05 +5 -4.808197e-05 +6 -5.159565e-05 +7 -5.669788e-05 +8 -5.29401e-05 +9 -7.547658e-05 +10 2.148002e-05 +11 -1.140984e-05 +12 -4.394046e-05 +13 0.000111284 +14 4.241435e-05 +15 7.620061e-06 +16 0.0002170237 +17 0.0001061411 +18 7.197944e-05 +19 0.0004140251 +20 0.0002193184 +21 0.0001848626 +22 0.000808743 +23 0.0004569706 +24 0.0004272512 +25 0.001473339 +26 0.0009044372 +27 0.0009715992 +28 0.002976231 +29 0.002158586 +30 0.002883733 +31 0.008644587 +32 0.00854793 +33 0.0144461 +34 0.04189781 +35 0.008774077 +36 -0.04836437 +37 -0.02738949 +38 -0.002282332 +39 -0.001873284 +40 -0.001464236 +41 -0.0003930226 +42 -1.175474e-05 +43 0.0003695131 +44 1.422619e-05 +45 8.908471e-05 +46 0.0001639432 +47 9.652256e-05 +48 -0.0001092855 +49 -0.0003150935 +50 -2.776801e-05 +51 -0.0002730274 +52 -0.0005182868 +53 -2.209534e-05 +54 -0.0002854923 +55 -0.0005488892 +56 -8.786541e-05 +57 -0.000535552 +58 -0.0009832387 +59 -0.0003907119 +Maximum potential change = 0.003375976 +Maximum charge distribution change = 0.002384272 + +Current early stop count is: 0 + +Starting outer iteration number: 16 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998623 +2 4.000106 +3 0 +4 3.999043 +5 4.000255 +6 0 +7 3.999431 +8 3.999797 +9 0 +10 4.000521 +11 3.997534 +12 0 +13 4.000606 +14 3.995892 +15 0 +16 4.00041 +17 3.994361 +18 0 +19 4.000519 +20 3.990126 +21 0 +22 4.001087 +23 3.981528 +24 0 +25 4.000997 +26 3.96817 +27 0 +28 4.000431 +29 3.94139 +30 0 +31 3.998252 +32 3.843719 +33 0 +34 3.995494 +35 3.176788 +36 0 +37 33.53502 +38 15.09443 +39 28.5941 +40 0 +41 13.8852 +42 28.45946 +43 0 +44 13.79789 +45 28.42489 +46 0 +47 13.80159 +48 28.41353 +49 0 +50 13.8312 +51 28.42693 +52 0 +53 13.83464 +54 28.42322 +55 0 +56 13.84253 +57 28.4318 +58 0 +59 13.8557 +60 28.45575 + +Charge difference profile (A^-1): +1 0.000225729 +2 -0.001307565 +3 0 +4 -0.000185934 +5 -0.001470173 +6 0 +7 -0.0005830643 +8 -0.0009985551 +9 0 +10 -0.001663793 +11 0.001250805 +12 0 +13 -0.001757304 +14 0.002906127 +15 0 +16 -0.001552409 +17 0.004424074 +18 0 +19 -0.001670615 +20 0.008673104 +21 0 +22 -0.00223007 +23 0.01725719 +24 0 +25 -0.002148456 +26 0.03062897 +27 0 +28 -0.001574354 +29 0.05739453 +30 0 +31 0.0005967093 +32 0.1550796 +33 0 +34 0.003363373 +35 0.8219966 +36 0 +37 -5.112451 +38 -1.278131 +39 -0.1687152 +40 0 +41 -0.07484914 +42 -0.03689477 +43 0 +44 0.01841258 +45 0.0004963807 +46 0 +47 0.008754362 +48 0.00904443 +49 0 +50 -0.01489755 +51 -0.00153637 +52 0 +53 -0.02429213 +54 -0.0006508682 +55 0 +56 -0.02622445 +57 -0.006415364 +58 0 +59 -0.04534979 +60 -0.03318282 + + +Inner cycle number 1: +Max det_pot = 0.01282331 + +Inner cycle number 2: +Max det_pot = 0.003230338 + +Inner cycle number 3: +Max det_pot = 0.002946682 + +Inner cycle number 4: +Max det_pot = 0.00268474 + +Inner cycle number 5: +Max det_pot = 0.002443416 + +Inner cycle number 6: +Max det_pot = 0.002221551 + +Inner cycle number 7: +Max det_pot = 0.002017967 + +Inner cycle number 8: +Max det_pot = 0.001831485 + +Inner cycle number 9: +Max det_pot = 0.001660947 + +Inner cycle number 10: +Max det_pot = 0.00150522 + +Inner cycle number 11: +Max det_pot = 0.001363209 + +Inner cycle number 12: +Max det_pot = 0.001233867 + +Inner cycle number 13: +Max det_pot = 0.001116195 + +Inner cycle number 14: +Max det_pot = 0.001009252 + +Inner cycle number 15: +Max det_pot = 0.0009121484 + +Inner cycle number 16: +Max det_pot = 0.0008240547 + +Inner cycle number 17: +Max det_pot = 0.000744196 + +Inner cycle number 18: +Max det_pot = 0.0006718531 + +Inner cycle number 19: +Max det_pot = 0.00060636 + +Inner cycle number 20: +Max det_pot = 0.0005471021 + +Inner cycle number 21: +Max det_pot = 0.0004935136 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -3.12247e-05 +1 -6.872548e-05 +2 -4.226847e-05 +3 -4.104476e-05 +4 -7.739909e-05 +5 -5.173983e-05 +6 -5.519052e-05 +7 -6.155278e-05 +8 -5.633703e-05 +9 -7.829557e-05 +10 2.098976e-05 +11 -1.135911e-05 +12 -4.338999e-05 +13 0.0001144824 +14 4.662729e-05 +15 1.247921e-05 +16 0.0002232113 +17 0.0001156389 +18 8.378008e-05 +19 0.0004308298 +20 0.0002396657 +21 0.0002098309 +22 0.0008470336 +23 0.0004983684 +24 0.0004769213 +25 0.001547606 +26 0.0009868495 +27 0.00107428 +28 0.003128123 +29 0.002362497 +30 0.003179669 +31 0.00915329 +32 0.00934509 +33 0.01564031 +34 0.04331162 +35 0.008559965 +36 -0.05138664 +37 -0.02914269 +38 -0.002482286 +39 -0.002025858 +40 -0.00156943 +41 -0.000421569 +42 -1.501929e-05 +43 0.0003915305 +44 1.59568e-05 +45 9.58855e-05 +46 0.0001758142 +47 0.0001025184 +48 -0.0001155688 +49 -0.0003336561 +50 -3.058293e-05 +51 -0.0002897569 +52 -0.0005489308 +53 -2.501065e-05 +54 -0.0003037399 +55 -0.0005824691 +56 -9.53674e-05 +57 -0.0005690185 +58 -0.00104267 +59 -0.0004181299 +Maximum potential change = 0.003359868 +Maximum charge distribution change = 0.003127124 + +Current early stop count is: 0 + +Starting outer iteration number: 17 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998616 +2 4.000241 +3 0 +4 3.999036 +5 4.000457 +6 0 +7 3.999423 +8 4.000059 +9 0 +10 4.00051 +11 3.997732 +12 0 +13 4.000592 +14 3.996142 +15 0 +16 4.000393 +17 3.994765 +18 0 +19 4.000497 +20 3.990567 +21 0 +22 4.001055 +23 3.981888 +24 0 +25 4.000949 +26 3.968592 +27 0 +28 4.000355 +29 3.942168 +30 0 +31 3.998138 +32 3.844692 +33 0 +34 3.995519 +35 3.178355 +36 0 +37 33.53376 +38 15.09299 +39 28.59639 +40 0 +41 13.88619 +42 28.45978 +43 0 +44 13.79801 +45 28.42493 +46 0 +47 13.80151 +48 28.41356 +49 0 +50 13.8312 +51 28.42698 +52 0 +53 13.83457 +54 28.42327 +55 0 +56 13.84253 +57 28.43187 +58 0 +59 13.85557 +60 28.45577 + +Charge difference profile (A^-1): +1 0.0002324068 +2 -0.001442163 +3 0 +4 -0.0001786664 +5 -0.001672109 +6 0 +7 -0.0005745375 +8 -0.001260048 +9 0 +10 -0.001652795 +11 0.001053184 +12 0 +13 -0.001743896 +14 0.002656823 +15 0 +16 -0.001535957 +17 0.004019488 +18 0 +19 -0.001648587 +20 0.008231764 +21 0 +22 -0.002198002 +23 0.01689665 +24 0 +25 -0.002100157 +26 0.0302064 +27 0 +28 -0.001497697 +29 0.05661737 +30 0 +31 0.0007101317 +32 0.1541066 +33 0 +34 0.003338485 +35 0.8204295 +36 0 +37 -5.111195 +38 -1.276685 +39 -0.1710058 +40 0 +41 -0.07584101 +42 -0.03721069 +43 0 +44 0.01828631 +45 0.0004590997 +46 0 +47 0.008839815 +48 0.009014286 +49 0 +50 -0.0149033 +51 -0.001587303 +52 0 +53 -0.02421868 +54 -0.0007025896 +55 0 +56 -0.02622581 +57 -0.006478947 +58 0 +59 -0.0452222 +60 -0.03319679 + + +Inner cycle number 1: +Max det_pot = 0.01266289 + +Inner cycle number 2: +Max det_pot = 0.003215741 + +Inner cycle number 3: +Max det_pot = 0.002933186 + +Inner cycle number 4: +Max det_pot = 0.002672292 + +Inner cycle number 5: +Max det_pot = 0.00243196 + +Inner cycle number 6: +Max det_pot = 0.002211028 + +Inner cycle number 7: +Max det_pot = 0.002008318 + +Inner cycle number 8: +Max det_pot = 0.001822655 + +Inner cycle number 9: +Max det_pot = 0.001652877 + +Inner cycle number 10: +Max det_pot = 0.001497856 + +Inner cycle number 11: +Max det_pot = 0.001356498 + +Inner cycle number 12: +Max det_pot = 0.001227757 + +Inner cycle number 13: +Max det_pot = 0.00111064 + +Inner cycle number 14: +Max det_pot = 0.001004205 + +Inner cycle number 15: +Max det_pot = 0.0009075684 + +Inner cycle number 16: +Max det_pot = 0.0008199012 + +Inner cycle number 17: +Max det_pot = 0.0007404321 + +Inner cycle number 18: +Max det_pot = 0.0006684445 + +Inner cycle number 19: +Max det_pot = 0.000603275 + +Inner cycle number 20: +Max det_pot = 0.0005443116 + +Inner cycle number 21: +Max det_pot = 0.0004909906 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -3.424047e-05 +1 -7.283617e-05 +2 -4.555164e-05 +3 -4.436529e-05 +4 -8.271147e-05 +5 -5.557155e-05 +6 -5.887343e-05 +7 -6.725192e-05 +8 -5.990135e-05 +9 -8.103478e-05 +10 1.97215e-05 +11 -1.138676e-05 +12 -4.273361e-05 +13 0.0001167059 +14 5.06959e-05 +15 1.735391e-05 +16 0.0002279603 +17 0.0001248936 +18 9.569875e-05 +19 0.0004459173 +20 0.0002599812 +21 0.0002352764 +22 0.0008835808 +23 0.000540175 +24 0.0005275283 +25 0.001619666 +26 0.001070373 +27 0.001178686 +28 0.003277441 +29 0.002570766 +30 0.003482375 +31 0.009662224 +32 0.01015024 +33 0.01682065 +34 0.04462276 +35 0.008286139 +36 -0.05439453 +37 -0.03089207 +38 -0.002688315 +39 -0.002182104 +40 -0.001675894 +41 -0.0004504951 +42 -1.868472e-05 +43 0.0004131257 +44 1.774403e-05 +45 0.0001027483 +46 0.0001877525 +47 0.0001084768 +48 -0.0001217797 +49 -0.0003520361 +50 -3.351736e-05 +51 -0.0003063646 +52 -0.0005792119 +53 -2.808829e-05 +54 -0.0003219397 +55 -0.0006157911 +56 -0.0001030665 +57 -0.0006023141 +58 -0.001101562 +59 -0.000445744 +Maximum potential change = 0.00334388 +Maximum charge distribution change = 0.002545205 + +Current early stop count is: 0 + +Starting outer iteration number: 18 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998611 +2 3.999852 +3 0 +4 3.99903 +5 3.999992 +6 0 +7 3.999416 +8 3.99955 +9 0 +10 4.000501 +11 3.997262 +12 0 +13 4.000581 +14 3.995633 +15 0 +16 4.000379 +17 3.994172 +18 0 +19 4.000478 +20 3.989931 +21 0 +22 4.001027 +23 3.981301 +24 0 +25 4.000905 +26 3.967967 +27 0 +28 4.000285 +29 3.941465 +30 0 +31 3.998039 +32 3.844026 +33 0 +34 3.995573 +35 3.17848 +36 0 +37 33.53202 +38 15.09032 +39 28.59812 +40 0 +41 13.88715 +42 28.46006 +43 0 +44 13.79796 +45 28.42488 +46 0 +47 13.80137 +48 28.41357 +49 0 +50 13.83116 +51 28.427 +52 0 +53 13.83449 +54 28.42332 +55 0 +56 13.84254 +57 28.43193 +58 0 +59 13.85545 +60 28.45578 + +Charge difference profile (A^-1): +1 0.0002373273 +2 -0.001053432 +3 0 +4 -0.0001732202 +5 -0.001206673 +6 0 +7 -0.0005679524 +8 -0.0007512682 +9 0 +10 -0.001644083 +11 0.001522992 +12 0 +13 -0.001732895 +14 0.003165949 +15 0 +16 -0.001522073 +17 0.004613259 +18 0 +19 -0.001629574 +20 0.008867672 +21 0 +22 -0.002169757 +23 0.01748394 +24 0 +25 -0.002056773 +26 0.03083164 +27 0 +28 -0.001428177 +29 0.05731961 +30 0 +31 0.0008093886 +32 0.154773 +33 0 +34 0.003284059 +35 0.8203052 +36 0 +37 -5.109446 +38 -1.274023 +39 -0.1727313 +40 0 +41 -0.07679807 +42 -0.0374905 +43 0 +44 0.01834225 +45 0.0005047 +46 0 +47 0.008975091 +48 0.009003436 +49 0 +50 -0.01485664 +51 -0.001613271 +52 0 +53 -0.02414275 +54 -0.0007520035 +55 0 +56 -0.02623376 +57 -0.006541594 +58 0 +59 -0.04510426 +60 -0.03321456 + + +Inner cycle number 1: +Max det_pot = 0.01247473 + +Inner cycle number 2: +Max det_pot = 0.003201107 + +Inner cycle number 3: +Max det_pot = 0.002919659 + +Inner cycle number 4: +Max det_pot = 0.002659816 + +Inner cycle number 5: +Max det_pot = 0.002420479 + +Inner cycle number 6: +Max det_pot = 0.002200484 + +Inner cycle number 7: +Max det_pot = 0.001998653 + +Inner cycle number 8: +Max det_pot = 0.001813809 + +Inner cycle number 9: +Max det_pot = 0.001644795 + +Inner cycle number 10: +Max det_pot = 0.00149048 + +Inner cycle number 11: +Max det_pot = 0.001349776 + +Inner cycle number 12: +Max det_pot = 0.00122164 + +Inner cycle number 13: +Max det_pot = 0.001105078 + +Inner cycle number 14: +Max det_pot = 0.0009991527 + +Inner cycle number 15: +Max det_pot = 0.0009029828 + +Inner cycle number 16: +Max det_pot = 0.0008157428 + +Inner cycle number 17: +Max det_pot = 0.0007366639 + +Inner cycle number 18: +Max det_pot = 0.0006650321 + +Inner cycle number 19: +Max det_pot = 0.0006001868 + +Inner cycle number 20: +Max det_pot = 0.0005415181 + +Inner cycle number 21: +Max det_pot = 0.0004884651 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -3.708e-05 +1 -7.482917e-05 +2 -4.86558e-05 +3 -4.758234e-05 +4 -8.542376e-05 +5 -5.921009e-05 +6 -6.243923e-05 +7 -7.007067e-05 +8 -6.321999e-05 +9 -8.352945e-05 +10 2.092383e-05 +11 -1.113996e-05 +12 -4.179229e-05 +13 0.0001216469 +14 5.501858e-05 +15 2.247982e-05 +16 0.0002361194 +17 0.0001344239 +18 0.0001079749 +19 0.000464552 +20 0.0002807935 +21 0.0002613741 +22 0.0009230829 +23 0.0005828125 +24 0.0005792226 +25 0.001694789 +26 0.001155414 +27 0.001285034 +28 0.003431689 +29 0.002783912 +30 0.003791893 +31 0.01017974 +32 0.01096151 +33 0.01798457 +34 0.04584638 +35 0.007962201 +36 -0.05738801 +37 -0.03263601 +38 -0.002899974 +39 -0.00234178 +40 -0.001783585 +41 -0.0004797774 +42 -2.261117e-05 +43 0.0004345551 +44 1.964411e-05 +45 0.0001097358 +46 0.0001998275 +47 0.0001144114 +48 -0.0001278804 +49 -0.0003701722 +50 -3.655374e-05 +51 -0.0003228441 +52 -0.0006091344 +53 -3.132558e-05 +54 -0.0003401021 +55 -0.0006488787 +56 -0.0001109611 +57 -0.0006354504 +58 -0.00115994 +59 -0.000473554 +Maximum potential change = 0.003327863 +Maximum charge distribution change = 0.002957009 + +Current early stop count is: 0 + +Starting outer iteration number: 19 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998605 +2 4.000558 +3 0 +4 3.999024 +5 4.001011 +6 0 +7 3.999409 +8 4.000847 +9 0 +10 4.000491 +11 3.998236 +12 0 +13 4.00057 +14 3.996856 +15 0 +16 4.000365 +17 3.996158 +18 0 +19 4.000459 +20 3.992055 +21 0 +22 4.000999 +23 3.983004 +24 0 +25 4.000863 +26 3.969907 +27 0 +28 4.000219 +29 3.945206 +30 0 +31 3.997949 +32 3.848427 +33 0 +34 3.995649 +35 3.182331 +36 0 +37 33.5326 +38 15.09433 +39 28.60282 +40 0 +41 13.88825 +42 28.46056 +43 0 +44 13.7993 +45 28.42546 +46 0 +47 13.80155 +48 28.41373 +49 0 +50 13.83175 +51 28.42729 +52 0 +53 13.83449 +54 28.42343 +55 0 +56 13.84276 +57 28.43208 +58 0 +59 13.85537 +60 28.45583 + +Charge difference profile (A^-1): +1 0.0002431768 +2 -0.001759366 +3 0 +4 -0.0001667675 +5 -0.00222578 +6 0 +7 -0.0005603831 +8 -0.002047975 +9 0 +10 -0.001634368 +11 0.0005490106 +12 0 +13 -0.001721138 +14 0.001942552 +15 0 +16 -0.001507662 +17 0.002626583 +18 0 +19 -0.00161034 +20 0.00674359 +21 0 +22 -0.002141757 +23 0.01578116 +24 0 +25 -0.002014699 +26 0.02889132 +27 0 +28 -0.001361864 +29 0.05357864 +30 0 +31 0.0008991196 +32 0.150372 +33 0 +34 0.003207691 +35 0.8164539 +36 0 +37 -5.11003 +38 -1.278027 +39 -0.1774289 +40 0 +41 -0.07789812 +42 -0.03798572 +43 0 +44 0.01700181 +45 -7.476351e-05 +46 0 +47 0.008798272 +48 0.008840806 +49 0 +50 -0.01544511 +51 -0.001900893 +52 0 +53 -0.02413968 +54 -0.0008616169 +55 0 +56 -0.02646118 +57 -0.006693239 +58 0 +59 -0.04502277 +60 -0.03325903 + + +Inner cycle number 1: +Max det_pot = 0.01224464 + +Inner cycle number 2: +Max det_pot = 0.003188216 + +Inner cycle number 3: +Max det_pot = 0.002907744 + +Inner cycle number 4: +Max det_pot = 0.002648829 + +Inner cycle number 5: +Max det_pot = 0.002410369 + +Inner cycle number 6: +Max det_pot = 0.002191199 + +Inner cycle number 7: +Max det_pot = 0.001990142 + +Inner cycle number 8: +Max det_pot = 0.001806021 + +Inner cycle number 9: +Max det_pot = 0.001637678 + +Inner cycle number 10: +Max det_pot = 0.001483987 + +Inner cycle number 11: +Max det_pot = 0.00134386 + +Inner cycle number 12: +Max det_pot = 0.001216255 + +Inner cycle number 13: +Max det_pot = 0.001100182 + +Inner cycle number 14: +Max det_pot = 0.0009947054 + +Inner cycle number 15: +Max det_pot = 0.0008989468 + +Inner cycle number 16: +Max det_pot = 0.000812083 + +Inner cycle number 17: +Max det_pot = 0.0007333476 + +Inner cycle number 18: +Max det_pot = 0.0006620291 + +Inner cycle number 19: +Max det_pot = 0.000597469 + +Inner cycle number 20: +Max det_pot = 0.0005390599 + +Inner cycle number 21: +Max det_pot = 0.0004862428 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -4.027977e-05 +1 -8.067895e-05 +2 -5.215524e-05 +3 -5.109992e-05 +4 -9.358352e-05 +5 -6.344007e-05 +6 -6.639874e-05 +7 -7.975152e-05 +8 -6.723428e-05 +9 -8.621436e-05 +10 1.677084e-05 +11 -1.139027e-05 +12 -4.107353e-05 +13 0.0001199503 +14 5.863301e-05 +15 2.709598e-05 +16 0.0002338622 +17 0.0001428035 +18 0.00011975 +19 0.0004719501 +20 0.0003005702 +21 0.0002873618 +22 0.0009532567 +23 0.0006249366 +24 0.0006311414 +25 0.001759249 +26 0.001240311 +27 0.001391866 +28 0.003567302 +29 0.002998896 +30 0.004106263 +31 0.0106784 +32 0.01177233 +33 0.01912803 +34 0.0469625 +35 0.007574797 +36 -0.06036898 +37 -0.03438441 +38 -0.003119627 +39 -0.002506192 +40 -0.001892756 +41 -0.0005095955 +42 -2.80297e-05 +43 0.0004535361 +44 2.114856e-05 +45 0.0001163365 +46 0.0002115245 +47 0.0001201984 +48 -0.0001344501 +49 -0.0003890985 +50 -3.990219e-05 +51 -0.0003393618 +52 -0.0006388214 +53 -3.476903e-05 +54 -0.0003584283 +55 -0.0006820876 +56 -0.0001191206 +57 -0.0006684939 +58 -0.001217867 +59 -0.0005015766 +Maximum potential change = 0.003313761 +Maximum charge distribution change = 0.00521957 + +Current early stop count is: 0 + +Starting outer iteration number: 20 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998601 +2 3.999948 +3 0 +4 3.99902 +5 4.000211 +6 0 +7 3.999404 +8 3.999903 +9 0 +10 4.000485 +11 3.997447 +12 0 +13 4.000561 +14 3.995938 +15 0 +16 4.000354 +17 3.994881 +18 0 +19 4.000444 +20 3.990686 +21 0 +22 4.000977 +23 3.981836 +24 0 +25 4.000828 +26 3.968617 +27 0 +28 4.000163 +29 3.943197 +30 0 +31 3.997877 +32 3.846248 +33 0 +34 3.995753 +35 3.181237 +36 0 +37 33.53015 +38 15.08941 +39 28.60349 +40 0 +41 13.88916 +42 28.46076 +43 0 +44 13.7987 +45 28.42518 +46 0 +47 13.80129 +48 28.41367 +49 0 +50 13.8314 +51 28.4272 +52 0 +53 13.83436 +54 28.42344 +55 0 +56 13.84263 +57 28.43209 +58 0 +59 13.85522 +60 28.45582 + +Charge difference profile (A^-1): +1 0.0002473696 +2 -0.001149599 +3 0 +4 -0.0001625761 +5 -0.001426093 +6 0 +7 -0.000555557 +8 -0.00110467 +9 0 +10 -0.001627878 +11 0.001337586 +12 0 +13 -0.001712785 +14 0.002860238 +15 0 +16 -0.001497363 +17 0.003903624 +18 0 +19 -0.001596115 +20 0.008112737 +21 0 +22 -0.00211954 +23 0.0169491 +24 0 +25 -0.001979494 +26 0.03018152 +27 0 +28 -0.001305577 +29 0.05558746 +30 0 +31 0.0009716113 +32 0.1525504 +33 0 +34 0.003104491 +35 0.8175483 +36 0 +37 -5.107578 +38 -1.273104 +39 -0.1781043 +40 0 +41 -0.07881201 +42 -0.03818933 +43 0 +44 0.0176017 +45 0.000206376 +46 0 +47 0.009053859 +48 0.008895801 +49 0 +50 -0.01510355 +51 -0.001811419 +52 0 +53 -0.02401639 +54 -0.0008722609 +55 0 +56 -0.02632529 +57 -0.006701642 +58 0 +59 -0.04486872 +60 -0.03324854 + + +Inner cycle number 1: +Max det_pot = 0.01200458 + +Inner cycle number 2: +Max det_pot = 0.003173689 + +Inner cycle number 3: +Max det_pot = 0.002894318 + +Inner cycle number 4: +Max det_pot = 0.00263645 + +Inner cycle number 5: +Max det_pot = 0.00239898 + +Inner cycle number 6: +Max det_pot = 0.002180742 + +Inner cycle number 7: +Max det_pot = 0.001980557 + +Inner cycle number 8: +Max det_pot = 0.001797251 + +Inner cycle number 9: +Max det_pot = 0.001629666 + +Inner cycle number 10: +Max det_pot = 0.001476677 + +Inner cycle number 11: +Max det_pot = 0.001337199 + +Inner cycle number 12: +Max det_pot = 0.001210193 + +Inner cycle number 13: +Max det_pot = 0.00109467 + +Inner cycle number 14: +Max det_pot = 0.0009896998 + +Inner cycle number 15: +Max det_pot = 0.0008944043 + +Inner cycle number 16: +Max det_pot = 0.0008079641 + +Inner cycle number 17: +Max det_pot = 0.0007296155 + +Inner cycle number 18: +Max det_pot = 0.0006586497 + +Inner cycle number 19: +Max det_pot = 0.0005944107 + +Inner cycle number 20: +Max det_pot = 0.0005362937 + +Inner cycle number 21: +Max det_pot = 0.000483742 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -4.327191e-05 +1 -8.287951e-05 +2 -5.543725e-05 +3 -5.450732e-05 +4 -9.683407e-05 +5 -6.742736e-05 +6 -7.024997e-05 +7 -8.353816e-05 +8 -7.094129e-05 +9 -8.869424e-05 +10 1.731875e-05 +11 -1.133528e-05 +12 -4.011576e-05 +13 0.0001238307 +14 6.251991e-05 +15 3.189768e-05 +16 0.0002397939 +17 0.0001514959 +18 0.0001317698 +19 0.0004880536 +20 0.0003208573 +21 0.0003138345 +22 0.0009905576 +23 0.0006678186 +24 0.0006839122 +25 0.00183164 +26 0.001326522 +27 0.001500305 +28 0.003717506 +29 0.003218396 +30 0.004426631 +31 0.01119651 +32 0.01258475 +33 0.02025027 +34 0.0480122 +35 0.007150666 +36 -0.06333549 +37 -0.03612323 +38 -0.003343829 +39 -0.002673457 +40 -0.002003085 +41 -0.0005397016 +42 -3.31284e-05 +43 0.0004734448 +44 2.299141e-05 +45 0.0001232937 +46 0.0002235959 +47 0.0001260251 +48 -0.0001405926 +49 -0.0004072103 +50 -4.323976e-05 +51 -0.0003556552 +52 -0.0006680707 +53 -3.833269e-05 +54 -0.0003765659 +55 -0.0007147992 +56 -0.0001274212 +57 -0.0007013243 +58 -0.001275227 +59 -0.0005297618 +Maximum potential change = 0.003297878 +Maximum charge distribution change = 0.005469457 + +Current early stop count is: 0 + +Starting outer iteration number: 21 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998597 +2 3.999993 +3 0 +4 3.999015 +5 4.000365 +6 0 +7 3.999398 +8 4.000193 +9 0 +10 4.000478 +11 3.99754 +12 0 +13 4.000552 +14 3.996161 +15 0 +16 4.000343 +17 3.995566 +18 0 +19 4.000429 +20 3.99138 +21 0 +22 4.000954 +23 3.982267 +24 0 +25 4.000793 +26 3.969134 +27 0 +28 4.000107 +29 3.945065 +30 0 +31 3.99781 +32 3.848584 +33 0 +34 3.995869 +35 3.183158 +36 0 +37 33.5305 +38 15.0928 +39 28.60788 +40 0 +41 13.89025 +42 28.46125 +43 0 +44 13.80006 +45 28.42577 +46 0 +47 13.80145 +48 28.41384 +49 0 +50 13.83207 +51 28.42752 +52 0 +53 13.83436 +54 28.42357 +55 0 +56 13.84294 +57 28.43227 +58 0 +59 13.85515 +60 28.45588 + +Charge difference profile (A^-1): +1 0.000251483 +2 -0.001194564 +3 0 +4 -0.0001579185 +5 -0.001580113 +6 0 +7 -0.0005499855 +8 -0.001394665 +9 0 +10 -0.001620619 +11 0.001244571 +12 0 +13 -0.001703726 +14 0.002637388 +15 0 +16 -0.001486056 +17 0.003218602 +18 0 +19 -0.001580764 +20 0.007418611 +21 0 +22 -0.002096597 +23 0.01651756 +24 0 +25 -0.001944254 +26 0.0296651 +27 0 +28 -0.001249965 +29 0.05371993 +30 0 +31 0.001038602 +32 0.1502142 +33 0 +34 0.002987723 +35 0.8156272 +36 0 +37 -5.107929 +38 -1.276495 +39 -0.1824902 +40 0 +41 -0.07990124 +42 -0.03868012 +43 0 +44 0.0162406 +45 -0.0003769835 +46 0 +47 0.008898076 +48 0.008726052 +49 0 +50 -0.01577336 +51 -0.002129081 +52 0 +53 -0.02401384 +54 -0.0009981635 +55 0 +56 -0.02663609 +57 -0.006883723 +58 0 +59 -0.04479758 +60 -0.03331297 + + +Inner cycle number 1: +Max det_pot = 0.01173826 + +Inner cycle number 2: +Max det_pot = 0.003161131 + +Inner cycle number 3: +Max det_pot = 0.002882715 + +Inner cycle number 4: +Max det_pot = 0.002625753 + +Inner cycle number 5: +Max det_pot = 0.002389139 + +Inner cycle number 6: +Max det_pot = 0.002171707 + +Inner cycle number 7: +Max det_pot = 0.001972277 + +Inner cycle number 8: +Max det_pot = 0.001789675 + +Inner cycle number 9: +Max det_pot = 0.001622745 + +Inner cycle number 10: +Max det_pot = 0.001470364 + +Inner cycle number 11: +Max det_pot = 0.001331447 + +Inner cycle number 12: +Max det_pot = 0.001204957 + +Inner cycle number 13: +Max det_pot = 0.001089911 + +Inner cycle number 14: +Max det_pot = 0.0009853772 + +Inner cycle number 15: +Max det_pot = 0.0008904818 + +Inner cycle number 16: +Max det_pot = 0.0008044076 + +Inner cycle number 17: +Max det_pot = 0.000726393 + +Inner cycle number 18: +Max det_pot = 0.0006557318 + +Inner cycle number 19: +Max det_pot = 0.0005917702 + +Inner cycle number 20: +Max det_pot = 0.0005339055 + +Inner cycle number 21: +Max det_pot = 0.000481583 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -4.624033e-05 +1 -8.569062e-05 +2 -5.870628e-05 +3 -5.795067e-05 +4 -0.0001013014 +5 -7.148826e-05 +6 -7.420036e-05 +7 -8.926002e-05 +8 -7.47574e-05 +9 -9.111877e-05 +10 1.685555e-05 +11 -1.12618e-05 +12 -3.911609e-05 +13 0.0001260016 +14 6.626641e-05 +15 3.650952e-05 +16 0.0002416901 +17 0.0001597485 +18 0.000143615 +19 0.0004999697 +20 0.0003408625 +21 0.0003404482 +22 0.001024889 +23 0.0007108162 +24 0.0007371356 +25 0.00190058 +26 0.001413204 +27 0.001609464 +28 0.00385865 +29 0.003440347 +30 0.004751682 +31 0.01170587 +32 0.01339373 +33 0.02134867 +34 0.04897629 +35 0.006676785 +36 -0.06628986 +37 -0.03786593 +38 -0.003575794 +39 -0.002845347 +40 -0.002114901 +41 -0.0005703527 +42 -3.977875e-05 +43 0.0004907952 +44 2.441236e-05 +45 0.0001298576 +46 0.0002353029 +47 0.0001316935 +48 -0.0001472997 +49 -0.000426293 +50 -4.692039e-05 +51 -0.0003720113 +52 -0.0006971023 +53 -4.211472e-05 +54 -0.0003949555 +55 -0.0007477963 +56 -0.0001360111 +57 -0.0007340918 +58 -0.001332173 +59 -0.0005581695 +Maximum potential change = 0.003284157 +Maximum charge distribution change = 0.004873275 + +Current early stop count is: 0 + +Starting outer iteration number: 22 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998592 +2 3.999889 +3 0 +4 3.999009 +5 4.000262 +6 0 +7 3.999392 +8 4.000115 +9 0 +10 4.00047 +11 3.997414 +12 0 +13 4.000543 +14 3.99606 +15 0 +16 4.000332 +17 3.995579 +18 0 +19 4.000414 +20 3.991375 +21 0 +22 4.000932 +23 3.982198 +24 0 +25 4.000759 +26 3.969074 +27 0 +28 4.000056 +29 3.945422 +30 0 +31 3.997753 +32 3.849134 +33 0 +34 3.996002 +35 3.183886 +36 0 +37 33.52952 +38 15.09211 +39 28.61043 +40 0 +41 13.89126 +42 28.46158 +43 0 +44 13.80035 +45 28.42589 +46 0 +47 13.80139 +48 28.41387 +49 0 +50 13.83208 +51 28.42758 +52 0 +53 13.83426 +54 28.42359 +55 0 +56 13.84286 +57 28.43231 +58 0 +59 13.85498 +60 28.45586 + +Charge difference profile (A^-1): +1 0.0002566719 +2 -0.00109021 +3 0 +4 -0.0001522646 +5 -0.001477489 +6 0 +7 -0.0005435916 +8 -0.001316519 +9 0 +10 -0.001612703 +11 0.001371129 +12 0 +13 -0.00169416 +14 0.002738563 +15 0 +16 -0.001474695 +17 0.003205907 +18 0 +19 -0.001565887 +20 0.007423727 +21 0 +22 -0.002074577 +23 0.01658689 +24 0 +25 -0.00191081 +26 0.02972482 +27 0 +28 -0.001198552 +29 0.05336321 +30 0 +31 0.001095375 +32 0.1496649 +33 0 +34 0.002855295 +35 0.8148985 +36 0 +37 -5.106947 +38 -1.275806 +39 -0.1850374 +40 0 +41 -0.08091202 +42 -0.03901221 +43 0 +44 0.01595232 +45 -0.0004987186 +46 0 +47 0.008957734 +48 0.008701219 +49 0 +50 -0.01578052 +51 -0.002189712 +52 0 +53 -0.02390905 +54 -0.001022287 +55 0 +56 -0.02655741 +57 -0.006922287 +58 0 +59 -0.04463729 +60 -0.03329081 + + +Inner cycle number 1: +Max det_pot = 0.01145811 + +Inner cycle number 2: +Max det_pot = 0.003147994 + +Inner cycle number 3: +Max det_pot = 0.002870577 + +Inner cycle number 4: +Max det_pot = 0.002614564 + +Inner cycle number 5: +Max det_pot = 0.002378847 + +Inner cycle number 6: +Max det_pot = 0.002162258 + +Inner cycle number 7: +Max det_pot = 0.001963618 + +Inner cycle number 8: +Max det_pot = 0.001781753 + +Inner cycle number 9: +Max det_pot = 0.001615509 + +Inner cycle number 10: +Max det_pot = 0.001463763 + +Inner cycle number 11: +Max det_pot = 0.001325433 + +Inner cycle number 12: +Max det_pot = 0.001199485 + +Inner cycle number 13: +Max det_pot = 0.001084936 + +Inner cycle number 14: +Max det_pot = 0.000980859 + +Inner cycle number 15: +Max det_pot = 0.000886382 + +Inner cycle number 16: +Max det_pot = 0.0008006903 + +Inner cycle number 17: +Max det_pot = 0.0007230251 + +Inner cycle number 18: +Max det_pot = 0.0006526823 + +Inner cycle number 19: +Max det_pot = 0.0005890107 + +Inner cycle number 20: +Max det_pot = 0.0005314097 + +Inner cycle number 21: +Max det_pot = 0.0004793267 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -4.910141e-05 +1 -8.797267e-05 +2 -6.188304e-05 +3 -6.135931e-05 +4 -0.0001051107 +5 -7.550255e-05 +6 -7.816399e-05 +7 -9.428237e-05 +8 -7.852474e-05 +9 -9.343252e-05 +10 1.702336e-05 +11 -1.106375e-05 +12 -3.800703e-05 +13 0.0001288147 +14 7.001047e-05 +15 4.104327e-05 +16 0.0002442488 +17 0.0001678122 +18 0.0001553922 +19 0.0005126058 +20 0.0003608428 +21 0.0003672642 +22 0.001059855 +23 0.0007541045 +24 0.0007908619 +25 0.001970232 +26 0.001500534 +27 0.001719486 +28 0.004001287 +29 0.003665195 +30 0.005081377 +31 0.0122187 +32 0.01419854 +33 0.02242197 +34 0.04986932 +35 0.006162688 +36 -0.06923125 +37 -0.03960528 +38 -0.00381375 +39 -0.003020903 +40 -0.002228056 +41 -0.000601403 +42 -4.687414e-05 +43 0.0005076547 +44 2.584472e-05 +45 0.0001364536 +46 0.0002470625 +47 0.0001373376 +48 -0.0001538865 +49 -0.0004451105 +50 -5.070598e-05 +51 -0.0003882206 +52 -0.0007257353 +53 -4.60228e-05 +54 -0.0004132015 +55 -0.0007803803 +56 -0.0001447596 +57 -0.0007666556 +58 -0.001388552 +59 -0.0005867209 +Maximum potential change = 0.003269809 +Maximum charge distribution change = 0.002830249 + +Current early stop count is: 0 + +Starting outer iteration number: 23 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998588 +2 4.000093 +3 0 +4 3.999005 +5 4.000695 +6 0 +7 3.999387 +8 4.000838 +9 0 +10 4.000463 +11 3.997687 +12 0 +13 4.000535 +14 3.996621 +15 0 +16 4.000322 +17 3.997175 +18 0 +19 4.000401 +20 3.992955 +21 0 +22 4.000912 +23 3.98318 +24 0 +25 4.000729 +26 3.970201 +27 0 +28 4.000009 +29 3.94966 +30 0 +31 3.997706 +32 3.854321 +33 0 +34 3.996148 +35 3.187273 +36 0 +37 33.53262 +38 15.10364 +39 28.61845 +40 0 +41 13.89256 +42 28.46236 +43 0 +44 13.80377 +45 28.42738 +46 0 +47 13.80196 +48 28.41426 +49 0 +50 13.83379 +51 28.42832 +52 0 +53 13.83431 +54 28.42382 +55 0 +56 13.84358 +57 28.43267 +58 0 +59 13.85495 +60 28.45599 + +Charge difference profile (A^-1): +1 0.0002606313 +2 -0.001294643 +3 0 +4 -0.0001478705 +5 -0.001910022 +6 0 +7 -0.000538508 +8 -0.002038905 +9 0 +10 -0.001606184 +11 0.00109817 +12 0 +13 -0.001686148 +14 0.002177357 +15 0 +16 -0.00146507 +17 0.001609632 +18 0 +19 -0.001553037 +20 0.005844039 +21 0 +22 -0.002054952 +23 0.01560472 +24 0 +25 -0.001880519 +26 0.02859719 +27 0 +28 -0.001151792 +29 0.04912537 +30 0 +31 0.001142308 +32 0.1444774 +33 0 +34 0.00270905 +35 0.8115117 +36 0 +37 -5.110046 +38 -1.287339 +39 -0.193058 +40 0 +41 -0.08221369 +42 -0.03979214 +43 0 +44 0.01252767 +45 -0.001988999 +46 0 +47 0.00839132 +48 0.008310484 +49 0 +50 -0.01748432 +51 -0.002933779 +52 0 +53 -0.02396296 +54 -0.001249513 +55 0 +56 -0.02727697 +57 -0.007277773 +58 0 +59 -0.04460022 +60 -0.03341509 + + +Inner cycle number 1: +Max det_pot = 0.01115317 + +Inner cycle number 2: +Max det_pot = 0.003137619 + +Inner cycle number 3: +Max det_pot = 0.002860993 + +Inner cycle number 4: +Max det_pot = 0.00260573 + +Inner cycle number 5: +Max det_pot = 0.002370722 + +Inner cycle number 6: +Max det_pot = 0.0021548 + +Inner cycle number 7: +Max det_pot = 0.001956785 + +Inner cycle number 8: +Max det_pot = 0.001775502 + +Inner cycle number 9: +Max det_pot = 0.001609799 + +Inner cycle number 10: +Max det_pot = 0.001458554 + +Inner cycle number 11: +Max det_pot = 0.001320688 + +Inner cycle number 12: +Max det_pot = 0.001195167 + +Inner cycle number 13: +Max det_pot = 0.001081011 + +Inner cycle number 14: +Max det_pot = 0.0009772949 + +Inner cycle number 15: +Max det_pot = 0.0008831481 + +Inner cycle number 16: +Max det_pot = 0.0007977583 + +Inner cycle number 17: +Max det_pot = 0.0007203687 + +Inner cycle number 18: +Max det_pot = 0.0006502772 + +Inner cycle number 19: +Max det_pot = 0.0005868343 + +Inner cycle number 20: +Max det_pot = 0.0005294414 + +Inner cycle number 21: +Max det_pot = 0.0004775474 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -5.202727e-05 +1 -9.140372e-05 +2 -6.514953e-05 +3 -6.489837e-05 +4 -0.0001111505 +5 -7.97887e-05 +6 -8.239804e-05 +7 -0.0001028964 +8 -8.269381e-05 +9 -9.578879e-05 +10 1.564464e-05 +11 -1.097825e-05 +12 -3.700749e-05 +13 0.0001287017 +14 7.33184e-05 +15 4.497995e-05 +16 0.0002390483 +17 0.0001747208 +18 0.0001665321 +19 0.0005175159 +20 0.0003798458 +21 0.000393863 +22 0.001089829 +23 0.0007970092 +24 0.0008446343 +25 0.002034247 +26 0.001587589 +27 0.001829042 +28 0.004124873 +29 0.003890118 +30 0.005413769 +31 0.01270969 +32 0.01499379 +33 0.02346769 +34 0.05067704 +35 0.005598219 +36 -0.07216275 +37 -0.04135967 +38 -0.004062145 +39 -0.003202601 +40 -0.002343056 +41 -0.0006332313 +42 -5.721959e-05 +43 0.0005187921 +44 2.615276e-05 +45 0.0001419885 +46 0.0002578243 +47 0.0001426492 +48 -0.0001619275 +49 -0.0004665042 +50 -5.516354e-05 +51 -0.0004047064 +52 -0.0007542494 +53 -5.022589e-05 +54 -0.0004320645 +55 -0.0008139031 +56 -0.0001539301 +57 -0.0007992573 +58 -0.001444585 +59 -0.0006155352 +Maximum potential change = 0.003258487 +Maximum charge distribution change = 0.01281446 + +Current early stop count is: 0 + +Starting outer iteration number: 24 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998584 +2 3.999654 +3 0 +4 3.999001 +5 4.0001 +6 0 +7 3.999383 +8 4.000134 +9 0 +10 4.000458 +11 3.997069 +12 0 +13 4.000528 +14 3.995917 +15 0 +16 4.000315 +17 3.996258 +18 0 +19 4.000392 +20 3.991929 +21 0 +22 4.000896 +23 3.982267 +24 0 +25 4.000703 +26 3.969167 +27 0 +28 3.99997 +29 3.948367 +30 0 +31 3.997674 +32 3.852978 +33 0 +34 3.996311 +35 3.186445 +36 0 +37 33.53163 +38 15.10096 +39 28.62003 +40 0 +41 13.8932 +42 28.46258 +43 0 +44 13.80315 +45 28.42722 +46 0 +47 13.80142 +48 28.4142 +49 0 +50 13.83365 +51 28.42833 +52 0 +53 13.83456 +54 28.42388 +55 0 +56 13.84396 +57 28.43277 +58 0 +59 13.85529 +60 28.45601 + +Charge difference profile (A^-1): +1 0.0002641645 +2 -0.0008557574 +3 0 +4 -0.0001441368 +5 -0.001315017 +6 0 +7 -0.0005344272 +8 -0.001335613 +9 0 +10 -0.00160094 +11 0.001715416 +12 0 +13 -0.001679561 +14 0.002881148 +15 0 +16 -0.001457739 +17 0.00252725 +18 0 +19 -0.001543369 +20 0.006869974 +21 0 +22 -0.002038944 +23 0.01651771 +24 0 +25 -0.00185474 +26 0.02963201 +27 0 +28 -0.001113099 +29 0.05041827 +30 0 +31 0.001174386 +32 0.1458206 +33 0 +34 0.002546363 +35 0.8123399 +36 0 +37 -5.109061 +38 -1.284658 +39 -0.1946424 +40 0 +41 -0.08284754 +42 -0.0400127 +43 0 +44 0.01314814 +45 -0.001835964 +46 0 +47 0.008927563 +48 0.008372715 +49 0 +50 -0.01734757 +51 -0.00294553 +52 0 +53 -0.0242165 +54 -0.001309517 +55 0 +56 -0.02765971 +57 -0.007377932 +58 0 +59 -0.04494643 +60 -0.03343976 + + +Inner cycle number 1: +Max det_pot = 0.01084865 + +Inner cycle number 2: +Max det_pot = 0.003124937 + +Inner cycle number 3: +Max det_pot = 0.002849278 + +Inner cycle number 4: +Max det_pot = 0.002594934 + +Inner cycle number 5: +Max det_pot = 0.002360793 + +Inner cycle number 6: +Max det_pot = 0.002145687 + +Inner cycle number 7: +Max det_pot = 0.001948435 + +Inner cycle number 8: +Max det_pot = 0.001767864 + +Inner cycle number 9: +Max det_pot = 0.001602822 + +Inner cycle number 10: +Max det_pot = 0.001452191 + +Inner cycle number 11: +Max det_pot = 0.001314891 + +Inner cycle number 12: +Max det_pot = 0.001189893 + +Inner cycle number 13: +Max det_pot = 0.001076217 + +Inner cycle number 14: +Max det_pot = 0.0009729409 + +Inner cycle number 15: +Max det_pot = 0.0008791976 + +Inner cycle number 16: +Max det_pot = 0.0007941766 + +Inner cycle number 17: +Max det_pot = 0.0007171238 + +Inner cycle number 18: +Max det_pot = 0.0006473392 + +Inner cycle number 19: +Max det_pot = 0.0005841758 + +Inner cycle number 20: +Max det_pot = 0.000527037 + +Inner cycle number 21: +Max det_pot = 0.000475374 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -5.469568e-05 +1 -9.247739e-05 +2 -6.8165e-05 +3 -6.830072e-05 +4 -0.0001137871 +5 -8.382806e-05 +6 -8.654804e-05 +7 -0.0001072208 +8 -8.658259e-05 +9 -9.793787e-05 +10 1.754675e-05 +11 -1.053534e-05 +12 -3.580107e-05 +13 0.0001326169 +14 7.682789e-05 +15 4.887563e-05 +16 0.0002401731 +17 0.0001816254 +18 0.0001776242 +19 0.0005292614 +20 0.0003990739 +21 0.00042069 +22 0.001125341 +23 0.0008404478 +24 0.0008989366 +25 0.002104669 +26 0.001675445 +27 0.001939211 +28 0.004261136 +29 0.0041177 +30 0.005749947 +31 0.01321644 +32 0.01578231 +33 0.02448601 +34 0.05143321 +35 0.005005772 +36 -0.07508155 +37 -0.04310646 +38 -0.004315445 +39 -0.003387114 +40 -0.002458782 +41 -0.0006653563 +42 -6.703626e-05 +43 0.0005312837 +44 2.675314e-05 +45 0.0001481152 +46 0.0002694773 +47 0.0001480216 +48 -0.0001695989 +49 -0.0004872193 +50 -5.965626e-05 +51 -0.0004212987 +52 -0.0007829411 +53 -5.457604e-05 +54 -0.0004511322 +55 -0.0008476884 +56 -0.0001632957 +57 -0.0008320834 +58 -0.001500871 +59 -0.0006445234 +Maximum potential change = 0.003244649 +Maximum charge distribution change = 0.00297838 + +Current early stop count is: 0 + +Starting outer iteration number: 25 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998579 +2 3.999005 +3 0 +4 3.998996 +5 3.999088 +6 0 +7 3.999377 +8 3.998752 +9 0 +10 4.000451 +11 3.996192 +12 0 +13 4.000519 +14 3.994688 +15 0 +16 4.000305 +17 3.993856 +18 0 +19 4.000379 +20 3.989449 +21 0 +22 4.000878 +23 3.980459 +24 0 +25 4.000675 +26 3.967123 +27 0 +28 3.99993 +29 3.943158 +30 0 +31 3.997644 +32 3.846927 +33 0 +34 3.996477 +35 3.182946 +36 0 +37 33.52534 +38 15.08497 +39 28.61573 +40 0 +41 13.89391 +42 28.46237 +43 0 +44 13.7997 +45 28.42569 +46 0 +47 13.80077 +48 28.41378 +49 0 +50 13.83161 +51 28.42755 +52 0 +53 13.83424 +54 28.42363 +55 0 +56 13.84273 +57 28.43237 +58 0 +59 13.85481 +60 28.45576 + +Charge difference profile (A^-1): +1 0.0002689707 +2 -0.000206339 +3 0 +4 -0.0001386046 +5 -0.0003033054 +6 0 +7 -0.0005282657 +8 4.710063e-05 +9 0 +10 -0.001593582 +11 0.002592426 +12 0 +13 -0.00167082 +14 0.004110938 +15 0 +16 -0.001447893 +17 0.004929273 +18 0 +19 -0.001530978 +20 0.009350039 +21 0 +22 -0.002020515 +23 0.0183259 +24 0 +25 -0.001826953 +26 0.03167573 +27 0 +28 -0.00107274 +29 0.05562687 +30 0 +31 0.001204554 +32 0.1518718 +33 0 +34 0.002380051 +35 0.8158389 +36 0 +37 -5.102768 +38 -1.26867 +39 -0.1903379 +40 0 +41 -0.08356391 +42 -0.03980169 +43 0 +44 0.01660157 +45 -0.0003026644 +46 0 +47 0.009578295 +48 0.00879037 +49 0 +50 -0.01531041 +51 -0.002161838 +52 0 +53 -0.02389214 +54 -0.001059354 +55 0 +56 -0.02643258 +57 -0.006984296 +58 0 +59 -0.04446394 +60 -0.03319306 + + +Inner cycle number 1: +Max det_pot = 0.01055431 + +Inner cycle number 2: +Max det_pot = 0.003109137 + +Inner cycle number 3: +Max det_pot = 0.002834685 + +Inner cycle number 4: +Max det_pot = 0.002581486 + +Inner cycle number 5: +Max det_pot = 0.002348426 + +Inner cycle number 6: +Max det_pot = 0.002134336 + +Inner cycle number 7: +Max det_pot = 0.001938035 + +Inner cycle number 8: +Max det_pot = 0.001758352 + +Inner cycle number 9: +Max det_pot = 0.001594135 + +Inner cycle number 10: +Max det_pot = 0.001444267 + +Inner cycle number 11: +Max det_pot = 0.001307673 + +Inner cycle number 12: +Max det_pot = 0.001183325 + +Inner cycle number 13: +Max det_pot = 0.001070248 + +Inner cycle number 14: +Max det_pot = 0.0009675203 + +Inner cycle number 15: +Max det_pot = 0.0008742795 + +Inner cycle number 16: +Max det_pot = 0.0007897179 + +Inner cycle number 17: +Max det_pot = 0.0007130843 + +Inner cycle number 18: +Max det_pot = 0.000643682 + +Inner cycle number 19: +Max det_pot = 0.0005808666 + +Inner cycle number 20: +Max det_pot = 0.0005240442 + +Inner cycle number 21: +Max det_pot = 0.0004726686 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -5.682128e-05 +1 -9.061397e-05 +2 -7.063812e-05 +3 -7.128577e-05 +4 -0.000111687 +5 -8.713142e-05 +6 -9.020337e-05 +7 -0.0001048667 +8 -8.951467e-05 +9 -9.962291e-05 +10 2.335747e-05 +11 -9.356965e-06 +12 -3.404551e-05 +13 0.000142281 +14 8.117528e-05 +15 5.347069e-05 +16 0.0002533618 +17 0.0001898863 +18 0.0001894666 +19 0.000553354 +20 0.0004198632 +21 0.0004483168 +22 0.001169563 +23 0.000885342 +24 0.0009543602 +25 0.00218508 +26 0.001765276 +27 0.002051693 +28 0.004426362 +29 0.004351309 +30 0.006091878 +31 0.01375851 +32 0.01656736 +33 0.02547797 +34 0.05215483 +35 0.004397276 +36 -0.0779845 +37 -0.04482838 +38 -0.004569452 +39 -0.003572458 +40 -0.002575464 +41 -0.0006974752 +42 -7.421841e-05 +43 0.0005490384 +44 2.862098e-05 +45 0.000155324 +46 0.0002820271 +47 0.0001537072 +48 -0.0001753957 +49 -0.0005044987 +50 -6.360207e-05 +51 -0.0004372237 +52 -0.0008108453 +53 -5.883435e-05 +54 -0.0004690177 +55 -0.0008792011 +56 -0.0001724766 +57 -0.0008642467 +58 -0.001556017 +59 -0.0006734708 +Maximum potential change = 0.003227414 +Maximum charge distribution change = 0.01776486 + +Current early stop count is: 0 + +Starting outer iteration number: 26 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998574 +2 3.998449 +3 0 +4 3.998989 +5 3.998177 +6 0 +7 3.999369 +8 3.997452 +9 0 +10 4.000441 +11 3.995454 +12 0 +13 4.000508 +14 3.993571 +15 0 +16 4.000292 +17 3.991447 +18 0 +19 4.000362 +20 3.987002 +21 0 +22 4.000855 +23 3.97876 +24 0 +25 4.000643 +26 3.965207 +27 0 +28 3.999883 +29 3.937598 +30 0 +31 3.997608 +32 3.84042 +33 0 +34 3.996639 +35 3.179307 +36 0 +37 33.51868 +38 15.06766 +39 28.61065 +40 0 +41 13.89484 +42 28.46222 +43 0 +44 13.79632 +45 28.42409 +46 0 +47 13.80016 +48 28.41345 +49 0 +50 13.82976 +51 28.42682 +52 0 +53 13.83379 +54 28.42348 +55 0 +56 13.84176 +57 28.4321 +58 0 +59 13.85428 +60 28.45567 + +Charge difference profile (A^-1): +1 0.0002741356 +2 0.0003494192 +3 0 +4 -0.0001318267 +5 0.0006076457 +6 0 +7 -0.0005201894 +8 0.001346661 +9 0 +10 -0.001584144 +11 0.003330574 +12 0 +13 -0.001659837 +14 0.005227256 +15 0 +16 -0.001434438 +17 0.007337607 +18 0 +19 -0.001513929 +20 0.01179614 +21 0 +22 -0.001997712 +23 0.02002463 +24 0 +25 -0.001794795 +26 0.03359128 +27 0 +28 -0.001025583 +29 0.06118656 +30 0 +31 0.001240779 +32 0.1583783 +33 0 +34 0.002217915 +35 0.8194776 +36 0 +37 -5.096111 +38 -1.251362 +39 -0.1852652 +40 0 +41 -0.08449526 +42 -0.03965083 +43 0 +44 0.01998042 +45 0.001300499 +46 0 +47 0.01018585 +48 0.009124487 +49 0 +50 -0.0134565 +51 -0.001431388 +52 0 +53 -0.02343869 +54 -0.0009145185 +55 0 +56 -0.02545485 +57 -0.006713057 +58 0 +59 -0.04392792 +60 -0.0330977 + + +Inner cycle number 1: +Max det_pot = 0.01026891 + +Inner cycle number 2: +Max det_pot = 0.003093203 + +Inner cycle number 3: +Max det_pot = 0.002819969 + +Inner cycle number 4: +Max det_pot = 0.002567926 + +Inner cycle number 5: +Max det_pot = 0.002335958 + +Inner cycle number 6: +Max det_pot = 0.002122894 + +Inner cycle number 7: +Max det_pot = 0.001927553 + +Inner cycle number 8: +Max det_pot = 0.001748765 + +Inner cycle number 9: +Max det_pot = 0.00158538 + +Inner cycle number 10: +Max det_pot = 0.001436283 + +Inner cycle number 11: +Max det_pot = 0.001300401 + +Inner cycle number 12: +Max det_pot = 0.001176708 + +Inner cycle number 13: +Max det_pot = 0.001064234 + +Inner cycle number 14: +Max det_pot = 0.0009620593 + +Inner cycle number 15: +Max det_pot = 0.0008693248 + +Inner cycle number 16: +Max det_pot = 0.0007852262 + +Inner cycle number 17: +Max det_pot = 0.0007090152 + +Inner cycle number 18: +Max det_pot = 0.000639998 + +Inner cycle number 19: +Max det_pot = 0.0005775332 + +Inner cycle number 20: +Max det_pot = 0.0005210297 + +Inner cycle number 21: +Max det_pot = 0.0004699437 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -5.826143e-05 +1 -8.658171e-05 +2 -7.242294e-05 +3 -7.368257e-05 +4 -0.0001059034 +5 -8.943374e-05 +6 -9.309473e-05 +7 -9.707636e-05 +8 -9.112541e-05 +9 -0.0001006796 +10 3.198037e-05 +11 -7.262588e-06 +12 -3.152725e-05 +13 0.000156452 +14 8.673243e-05 +15 5.927926e-05 +16 0.000277013 +17 0.0002003375 +18 0.0002026361 +19 0.0005879918 +20 0.0004429937 +21 0.0004771523 +22 0.001220886 +23 0.0009322038 +24 0.001011306 +25 0.002273652 +26 0.001857822 +27 0.002167735 +28 0.004618371 +29 0.004593018 +30 0.006441018 +31 0.01433298 +32 0.01735018 +33 0.02644437 +34 0.05284242 +35 0.00377298 +36 -0.0808718 +37 -0.04652563 +38 -0.00482395 +39 -0.003758688 +40 -0.002693425 +41 -0.0007296668 +42 -7.911337e-05 +43 0.00057144 +44 3.171167e-05 +45 0.000163547 +46 0.0002953824 +47 0.0001596174 +48 -0.0001796763 +49 -0.00051897 +50 -6.709854e-05 +51 -0.000452476 +52 -0.0008378535 +53 -6.310359e-05 +54 -0.0004861122 +55 -0.0009091208 +56 -0.0001816027 +57 -0.0008958414 +58 -0.00161008 +59 -0.0007025112 +Maximum potential change = 0.003210041 +Maximum charge distribution change = 0.01923022 + +Current early stop count is: 0 + +Starting outer iteration number: 27 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998981 +2 3.998322 +3 0 +4 3.999416 +5 3.997964 +6 0 +7 3.999807 +8 3.997156 +9 0 +10 4.000865 +11 3.995289 +12 0 +13 4.000943 +14 3.993315 +15 0 +16 4.000748 +17 3.990905 +18 0 +19 4.000825 +20 3.986465 +21 0 +22 4.001302 +23 3.978422 +24 0 +25 4.00109 +26 3.964876 +27 0 +28 4.000344 +29 3.936834 +30 0 +31 3.998095 +32 3.839753 +33 0 +34 3.997306 +35 3.178931 +36 0 +37 33.56347 +38 15.132 +39 28.64157 +40 0 +41 13.89924 +42 28.46473 +43 0 +44 13.80104 +45 28.42594 +46 0 +47 13.80296 +48 28.41415 +49 0 +50 13.83064 +51 28.42711 +52 0 +53 13.83398 +54 28.42362 +55 0 +56 13.84177 +57 28.43215 +58 0 +59 13.85423 +60 28.4557 + +Charge difference profile (A^-1): +1 -0.000132291 +2 0.0004766809 +3 0 +4 -0.0005586857 +5 0.0008204309 +6 0 +7 -0.0009585921 +8 0.001642263 +9 0 +10 -0.00200794 +11 0.003495802 +12 0 +13 -0.002094671 +14 0.005483131 +15 0 +16 -0.001890649 +17 0.007879522 +18 0 +19 -0.001976429 +20 0.01233363 +21 0 +22 -0.002445044 +23 0.02036247 +24 0 +25 -0.002242124 +26 0.03392254 +27 0 +28 -0.001486891 +29 0.06195132 +30 0 +31 0.0007533552 +32 0.1590454 +33 0 +34 0.001550638 +35 0.8198541 +36 0 +37 -5.140901 +38 -1.315701 +39 -0.2161844 +40 0 +41 -0.08889361 +42 -0.04215728 +43 0 +44 0.01526349 +45 -0.0005466938 +46 0 +47 0.007387639 +48 0.008422295 +49 0 +50 -0.01433851 +51 -0.001718683 +52 0 +53 -0.02363229 +54 -0.001054016 +55 0 +56 -0.02546569 +57 -0.006759216 +58 0 +59 -0.04388203 +60 -0.03313207 + + +Inner cycle number 1: +Max det_pot = 0.009949249 + +Inner cycle number 2: +Max det_pot = 0.003108642 + +Inner cycle number 3: +Max det_pot = 0.002834229 + +Inner cycle number 4: +Max det_pot = 0.002581068 + +Inner cycle number 5: +Max det_pot = 0.002348043 + +Inner cycle number 6: +Max det_pot = 0.002133986 + +Inner cycle number 7: +Max det_pot = 0.001937715 + +Inner cycle number 8: +Max det_pot = 0.00175806 + +Inner cycle number 9: +Max det_pot = 0.001593869 + +Inner cycle number 10: +Max det_pot = 0.001444026 + +Inner cycle number 11: +Max det_pot = 0.001307454 + +Inner cycle number 12: +Max det_pot = 0.001183126 + +Inner cycle number 13: +Max det_pot = 0.001070067 + +Inner cycle number 14: +Max det_pot = 0.0009673562 + +Inner cycle number 15: +Max det_pot = 0.0008741308 + +Inner cycle number 16: +Max det_pot = 0.0007895833 + +Inner cycle number 17: +Max det_pot = 0.0007129625 + +Inner cycle number 18: +Max det_pot = 0.0006435718 + +Inner cycle number 19: +Max det_pot = 0.000580767 + +Inner cycle number 20: +Max det_pot = 0.0005239542 + +Inner cycle number 21: +Max det_pot = 0.0004725874 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.147746e-05 +1 -8.277248e-05 +2 -7.403445e-05 +3 -7.804632e-05 +4 -0.0001003084 +5 -9.133604e-05 +6 -9.787508e-05 +7 -8.940459e-05 +8 -9.210326e-05 +9 -0.0001036452 +10 4.026495e-05 +11 -4.834968e-06 +12 -3.089377e-05 +13 0.0001703849 +14 9.284445e-05 +15 6.34334e-05 +16 0.0003007916 +17 0.0002120492 +18 0.0002142166 +19 0.0006226407 +20 0.0004674881 +21 0.000504368 +22 0.00127184 +23 0.0009801681 +24 0.001066832 +25 0.00236173 +26 0.001952137 +27 0.002283875 +28 0.004810603 +29 0.004840601 +30 0.006793491 +31 0.01490659 +32 0.01812642 +33 0.0273815 +34 0.05347506 +35 0.00310708 +36 -0.08377769 +37 -0.04831758 +38 -0.005107453 +39 -0.003962871 +40 -0.002818288 +41 -0.0007640552 +42 -8.933139e-05 +43 0.0005853924 +44 3.325597e-05 +45 0.0001686506 +46 0.0003040452 +47 0.0001649199 +48 -0.0001850562 +49 -0.0005350324 +50 -7.09527e-05 +51 -0.0004679953 +52 -0.0008650378 +53 -6.760095e-05 +54 -0.0005033063 +55 -0.0009390117 +56 -0.0001909152 +57 -0.0009273913 +58 -0.001663867 +59 -0.0007317333 +Maximum potential change = 0.003226894 +Maximum charge distribution change = 0.0714872 + +Current early stop count is: 1 + +Starting outer iteration number: 28 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998603 +2 3.998345 +3 0 +4 3.999015 +5 3.997962 +6 0 +7 3.999392 +8 3.997114 +9 0 +10 4.000461 +11 3.995307 +12 0 +13 4.000525 +14 3.993299 +15 0 +16 4.000303 +17 3.990746 +18 0 +19 4.000365 +20 3.986306 +21 0 +22 4.000846 +23 3.978326 +24 0 +25 4.000617 +26 3.964733 +27 0 +28 3.999826 +29 3.935936 +30 0 +31 3.997578 +32 3.838644 +33 0 +34 3.997005 +35 3.178798 +36 0 +37 33.51857 +38 15.06478 +39 28.61479 +40 0 +41 13.89694 +42 28.46288 +43 0 +44 13.7955 +45 28.42369 +46 0 +47 13.79994 +48 28.41343 +49 0 +50 13.82926 +51 28.42667 +52 0 +53 13.83375 +54 28.42356 +55 0 +56 13.84179 +57 28.43217 +58 0 +59 13.85427 +60 28.45572 + +Charge difference profile (A^-1): +1 0.000244945 +2 0.0004533902 +3 0 +4 -0.0001579803 +5 0.0008225672 +6 0 +7 -0.0005436515 +8 0.00168445 +9 0 +10 -0.00160339 +11 0.003478045 +12 0 +13 -0.001676941 +14 0.005499513 +15 0 +16 -0.001446009 +17 0.008039147 +18 0 +19 -0.001517091 +20 0.01249216 +21 0 +22 -0.001989284 +23 0.02045894 +24 0 +25 -0.00176898 +26 0.03406521 +27 0 +28 -0.0009683786 +29 0.06284875 +30 0 +31 0.001270586 +32 0.1601549 +33 0 +34 0.001852482 +35 0.8199872 +36 0 +37 -5.095997 +38 -1.248475 +39 -0.1893988 +40 0 +41 -0.08658805 +42 -0.040305 +43 0 +44 0.02079972 +45 0.001702647 +46 0 +47 0.01041095 +48 0.009142812 +49 0 +50 -0.01296225 +51 -0.001283218 +52 0 +53 -0.02339898 +54 -0.0009930954 +55 0 +56 -0.02548703 +57 -0.006781109 +58 0 +59 -0.04391938 +60 -0.03314857 + + +Inner cycle number 1: +Max det_pot = 0.009683107 + +Inner cycle number 2: +Max det_pot = 0.00306997 + +Inner cycle number 3: +Max det_pot = 0.002798517 + +Inner cycle number 4: +Max det_pot = 0.002548163 + +Inner cycle number 5: +Max det_pot = 0.002317789 + +Inner cycle number 6: +Max det_pot = 0.002106223 + +Inner cycle number 7: +Max det_pot = 0.001912283 + +Inner cycle number 8: +Max det_pot = 0.0017348 + +Inner cycle number 9: +Max det_pot = 0.001572629 + +Inner cycle number 10: +Max det_pot = 0.001424655 + +Inner cycle number 11: +Max det_pot = 0.00128981 + +Inner cycle number 12: +Max det_pot = 0.001167074 + +Inner cycle number 13: +Max det_pot = 0.001055477 + +Inner cycle number 14: +Max det_pot = 0.000954109 + +Inner cycle number 15: +Max det_pot = 0.0008621124 + +Inner cycle number 16: +Max det_pot = 0.0007786881 + +Inner cycle number 17: +Max det_pot = 0.0007030925 + +Inner cycle number 18: +Max det_pot = 0.0006346361 + +Inner cycle number 19: +Max det_pot = 0.0005726819 + +Inner cycle number 20: +Max det_pot = 0.0005166425 + +Inner cycle number 21: +Max det_pot = 0.0004659782 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.171868e-05 +1 -7.949144e-05 +2 -7.501174e-05 +3 -7.928723e-05 +4 -9.535737e-05 +5 -9.240396e-05 +6 -9.930127e-05 +7 -8.23554e-05 +8 -9.207794e-05 +9 -0.0001034191 +10 4.784546e-05 +11 -1.632465e-06 +12 -2.691633e-05 +13 0.0001835849 +14 9.996771e-05 +15 7.144205e-05 +16 0.0003240109 +17 0.0002253853 +18 0.0002298595 +19 0.0006566753 +20 0.0004936706 +21 0.0005355177 +22 0.001322238 +23 0.001029655 +24 0.001126591 +25 0.002449566 +26 0.002048769 +27 0.002406258 +28 0.00500678 +29 0.005094662 +30 0.007155544 +31 0.01548493 +32 0.01889616 +33 0.02829522 +34 0.05405716 +35 0.00242527 +36 -0.08663974 +37 -0.0499998 +38 -0.005371533 +39 -0.004155072 +40 -0.00293861 +41 -0.0007969556 +42 -9.406704e-05 +43 0.0006088215 +44 3.680802e-05 +45 0.0001774033 +46 0.0003179985 +47 0.0001708473 +48 -0.0001888746 +49 -0.0005485966 +50 -7.450268e-05 +51 -0.000483054 +52 -0.0008916053 +53 -7.214266e-05 +54 -0.0005204377 +55 -0.0009687328 +56 -0.0002003683 +57 -0.0009589029 +58 -0.001717438 +59 -0.0007611108 +Maximum potential change = 0.003184734 +Maximum charge distribution change = 0.07469568 + +Current early stop count is: 0 + +Starting outer iteration number: 29 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998559 +2 3.998408 +3 0 +4 3.998967 +5 3.998024 +6 0 +7 3.999341 +8 3.99717 +9 0 +10 4.000409 +11 3.995384 +12 0 +13 4.000471 +14 3.993366 +15 0 +16 4.000243 +17 3.990769 +18 0 +19 4.0003 +20 3.986347 +21 0 +22 4.000776 +23 3.978398 +24 0 +25 4.000538 +26 3.964821 +27 0 +28 3.999727 +29 3.935836 +30 0 +31 3.997496 +32 3.838601 +33 0 +34 3.99712 +35 3.179073 +36 0 +37 33.51258 +38 15.05543 +39 28.61335 +40 0 +41 13.89739 +42 28.46291 +43 0 +44 13.79453 +45 28.42331 +46 0 +47 13.79921 +48 28.41331 +49 0 +50 13.82875 +51 28.42657 +52 0 +53 13.83346 +54 28.42356 +55 0 +56 13.84168 +57 28.4322 +58 0 +59 13.85419 +60 28.45573 + +Charge difference profile (A^-1): +1 0.0002890184 +2 0.0003909021 +3 0 +4 -0.0001096763 +5 0.0007606443 +6 0 +7 -0.0004923167 +8 0.001628513 +9 0 +10 -0.001551734 +11 0.003400789 +12 0 +13 -0.001622637 +14 0.005432371 +15 0 +16 -0.001385664 +17 0.008015721 +18 0 +19 -0.001451145 +20 0.01245157 +21 0 +22 -0.001919069 +23 0.02038692 +24 0 +25 -0.001689363 +26 0.03397776 +27 0 +28 -0.000870065 +29 0.06294877 +30 0 +31 0.001352392 +32 0.1601976 +33 0 +34 0.001737098 +35 0.8197122 +36 0 +37 -5.09001 +38 -1.239129 +39 -0.1879591 +40 0 +41 -0.08704093 +42 -0.04033686 +43 0 +44 0.02177592 +45 0.002073908 +46 0 +47 0.01114214 +48 0.009263629 +49 0 +50 -0.01245035 +51 -0.001179436 +52 0 +53 -0.02311114 +54 -0.0009872828 +55 0 +56 -0.02538128 +57 -0.00680825 +58 0 +59 -0.04383858 +60 -0.03316098 + + +Inner cycle number 1: +Max det_pot = 0.009388671 + +Inner cycle number 2: +Max det_pot = 0.003054949 + +Inner cycle number 3: +Max det_pot = 0.002784649 + +Inner cycle number 4: +Max det_pot = 0.00253539 + +Inner cycle number 5: +Max det_pot = 0.002306048 + +Inner cycle number 6: +Max det_pot = 0.00209545 + +Inner cycle number 7: +Max det_pot = 0.001902417 + +Inner cycle number 8: +Max det_pot = 0.001725779 + +Inner cycle number 9: +Max det_pot = 0.001564391 + +Inner cycle number 10: +Max det_pot = 0.001417144 + +Inner cycle number 11: +Max det_pot = 0.00128297 + +Inner cycle number 12: +Max det_pot = 0.001160851 + +Inner cycle number 13: +Max det_pot = 0.001049823 + +Inner cycle number 14: +Max det_pot = 0.0009489749 + +Inner cycle number 15: +Max det_pot = 0.000857455 + +Inner cycle number 16: +Max det_pot = 0.0007744663 + +Inner cycle number 17: +Max det_pot = 0.0006992682 + +Inner cycle number 18: +Max det_pot = 0.0006311742 + +Inner cycle number 19: +Max det_pot = 0.0005695497 + +Inner cycle number 20: +Max det_pot = 0.0005138101 + +Inner cycle number 21: +Max det_pot = 0.000463418 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.165182e-05 +1 -7.681664e-05 +2 -7.564064e-05 +3 -8.018723e-05 +4 -9.120651e-05 +5 -9.297327e-05 +6 -0.0001002567 +7 -7.622675e-05 +8 -9.143171e-05 +9 -0.0001027836 +10 5.458051e-05 +11 2.015185e-06 +12 -2.247832e-05 +13 0.0001958304 +14 0.0001077349 +15 8.021922e-05 +16 0.0003460365 +17 0.0002398419 +18 0.0002464085 +19 0.0006893893 +20 0.0005210103 +21 0.000567521 +22 0.001371446 +23 0.001080193 +24 0.00118741 +25 0.002536203 +26 0.002147224 +27 0.002531379 +28 0.005202759 +29 0.005354174 +30 0.007523314 +31 0.01606168 +32 0.01965743 +33 0.02918194 +34 0.05458842 +35 0.001715733 +36 -0.08948964 +37 -0.05167669 +38 -0.005640608 +39 -0.004350279 +40 -0.003059951 +41 -0.0008302069 +42 -9.878444e-05 +43 0.000632638 +44 4.055278e-05 +45 0.0001865578 +46 0.0003325628 +47 0.0001768115 +48 -0.0001923134 +49 -0.0005614383 +50 -7.806578e-05 +51 -0.0004978046 +52 -0.0009175434 +53 -7.678509e-05 +54 -0.0005374332 +55 -0.0009980814 +56 -0.0002099655 +57 -0.0009902782 +58 -0.001770591 +59 -0.0007906381 +Maximum potential change = 0.00316838 +Maximum charge distribution change = 0.01038379 + +Current early stop count is: 0 + +Starting outer iteration number: 30 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998552 +2 3.998508 +3 0 +4 3.998957 +5 3.998136 +6 0 +7 3.99933 +8 3.997289 +9 0 +10 4.000396 +11 3.995512 +12 0 +13 4.000457 +14 3.993493 +15 0 +16 4.000225 +17 3.990882 +18 0 +19 4.000278 +20 3.986487 +21 0 +22 4.000749 +23 3.978557 +24 0 +25 4.000503 +26 3.965014 +27 0 +28 3.999678 +29 3.935942 +30 0 +31 3.997468 +32 3.838814 +33 0 +34 3.997284 +35 3.179466 +36 0 +37 33.51102 +38 15.05301 +39 28.61486 +40 0 +41 13.89855 +42 28.46323 +43 0 +44 13.79477 +45 28.42331 +46 0 +47 13.79949 +48 28.41336 +49 0 +50 13.82901 +51 28.42662 +52 0 +53 13.83369 +54 28.42364 +55 0 +56 13.84184 +57 28.43226 +58 0 +59 13.85416 +60 28.45575 + +Charge difference profile (A^-1): +1 0.0002966497 +2 0.0002905333 +3 0 +4 -0.0001001985 +5 0.0006483874 +6 0 +7 -0.0004811994 +8 0.001509913 +9 0 +10 -0.001539167 +11 0.003272592 +12 0 +13 -0.001608678 +14 0.005305331 +15 0 +16 -0.001368216 +17 0.007902527 +18 0 +19 -0.001429314 +20 0.01231191 +21 0 +22 -0.001892261 +23 0.02022794 +24 0 +25 -0.001654406 +26 0.03378509 +27 0 +28 -0.0008206316 +29 0.06284337 +30 0 +31 0.001380414 +32 0.1599846 +33 0 +34 0.001572899 +35 0.8193185 +36 0 +37 -5.088447 +38 -1.236709 +39 -0.1894664 +40 0 +41 -0.08820187 +42 -0.04066098 +43 0 +44 0.02153088 +45 0.002081409 +46 0 +47 0.01085989 +48 0.00921132 +49 0 +50 -0.01271146 +51 -0.001232407 +52 0 +53 -0.02333914 +54 -0.00106633 +55 0 +56 -0.02553988 +57 -0.006872125 +58 0 +59 -0.04381706 +60 -0.033177 + + +Inner cycle number 1: +Max det_pot = 0.009089313 + +Inner cycle number 2: +Max det_pot = 0.003042769 + +Inner cycle number 3: +Max det_pot = 0.002773406 + +Inner cycle number 4: +Max det_pot = 0.002525034 + +Inner cycle number 5: +Max det_pot = 0.00229653 + +Inner cycle number 6: +Max det_pot = 0.002086719 + +Inner cycle number 7: +Max det_pot = 0.001894421 + +Inner cycle number 8: +Max det_pot = 0.001718468 + +Inner cycle number 9: +Max det_pot = 0.001557717 + +Inner cycle number 10: +Max det_pot = 0.001411058 + +Inner cycle number 11: +Max det_pot = 0.001277428 + +Inner cycle number 12: +Max det_pot = 0.00115581 + +Inner cycle number 13: +Max det_pot = 0.001045242 + +Inner cycle number 14: +Max det_pot = 0.0009448163 + +Inner cycle number 15: +Max det_pot = 0.0008536826 + +Inner cycle number 16: +Max det_pot = 0.0007710469 + +Inner cycle number 17: +Max det_pot = 0.0006961709 + +Inner cycle number 18: +Max det_pot = 0.0006283704 + +Inner cycle number 19: +Max det_pot = 0.000567013 + +Inner cycle number 20: +Max det_pot = 0.0005115163 + +Inner cycle number 21: +Max det_pot = 0.0004613448 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.13969e-05 +1 -7.484912e-05 +2 -7.603508e-05 +3 -8.083861e-05 +4 -8.798242e-05 +5 -9.319701e-05 +6 -0.0001008511 +7 -7.117154e-05 +8 -9.035805e-05 +9 -0.0001018337 +10 6.034283e-05 +11 5.959103e-06 +12 -1.769251e-05 +13 0.0002069791 +14 0.0001159712 +15 8.961207e-05 +16 0.0003666738 +17 0.0002551392 +18 0.0002637033 +19 0.0007205664 +20 0.0005492029 +21 0.0006002308 +22 0.001419277 +23 0.001131527 +24 0.001249117 +25 0.002621434 +26 0.002247244 +27 0.002658971 +28 0.005398234 +29 0.005618517 +30 0.007896278 +31 0.016636 +32 0.02040899 +33 0.03004138 +34 0.05507072 +35 0.0009794722 +36 -0.09232793 +37 -0.05334995 +38 -0.00591497 +39 -0.00454899 +40 -0.003183011 +41 -0.0008638964 +42 -0.0001041465 +43 0.0006556035 +44 4.434603e-05 +45 0.0001954073 +46 0.0003464686 +47 0.0001827195 +48 -0.0001959746 +49 -0.0005746687 +50 -8.174178e-05 +51 -0.0005127195 +52 -0.0009436972 +53 -8.159178e-05 +54 -0.0005545495 +55 -0.001027507 +56 -0.0002197348 +57 -0.001021591 +58 -0.001823447 +59 -0.0008203158 +Maximum potential change = 0.003155128 +Maximum charge distribution change = 0.002689018 + +Current early stop count is: 0 + +Starting outer iteration number: 31 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998562 +2 3.998641 +3 0 +4 3.998967 +5 3.998292 +6 0 +7 3.999338 +8 3.99746 +9 0 +10 4.000403 +11 3.995688 +12 0 +13 4.000463 +14 3.993673 +15 0 +16 4.000229 +17 3.991065 +18 0 +19 4.000277 +20 3.986707 +21 0 +22 4.000744 +23 3.978792 +24 0 +25 4.00049 +26 3.965301 +27 0 +28 3.999653 +29 3.936181 +30 0 +31 3.997468 +32 3.839193 +33 0 +34 3.997472 +35 3.179944 +36 0 +37 33.51053 +38 15.05216 +39 28.61711 +40 0 +41 13.8993 +42 28.46351 +43 0 +44 13.7944 +45 28.42321 +46 0 +47 13.79894 +48 28.4133 +49 0 +50 13.82847 +51 28.42654 +52 0 +53 13.83319 +54 28.4236 +55 0 +56 13.84149 +57 28.43225 +58 0 +59 13.85385 +60 28.45572 + +Charge difference profile (A^-1): +1 0.0002859761 +2 0.0001576076 +3 0 +4 -0.0001099713 +5 0.0004929345 +6 0 +7 -0.0004898941 +8 0.001338597 +9 0 +10 -0.001546086 +11 0.003097358 +12 0 +13 -0.001614672 +14 0.005125713 +15 0 +16 -0.001371721 +17 0.007720182 +18 0 +19 -0.001428978 +20 0.01209138 +21 0 +22 -0.001886877 +23 0.01999246 +24 0 +25 -0.0016415 +26 0.0334975 +27 0 +28 -0.0007955986 +29 0.0626039 +30 0 +31 0.001380086 +32 0.1596057 +33 0 +34 0.001384665 +35 0.8188412 +36 0 +37 -5.087959 +38 -1.235863 +39 -0.1917227 +40 0 +41 -0.08895637 +42 -0.04094453 +43 0 +44 0.02189989 +45 0.002174453 +46 0 +47 0.01140306 +48 0.009265305 +49 0 +50 -0.01216408 +51 -0.001151456 +52 0 +53 -0.02284398 +54 -0.001031665 +55 0 +56 -0.02519272 +57 -0.006858568 +58 0 +59 -0.04349761 +60 -0.03314858 + + +Inner cycle number 1: +Max det_pot = 0.008787265 + +Inner cycle number 2: +Max det_pot = 0.003031402 + +Inner cycle number 3: +Max det_pot = 0.002762915 + +Inner cycle number 4: +Max det_pot = 0.002515373 + +Inner cycle number 5: +Max det_pot = 0.002287651 + +Inner cycle number 6: +Max det_pot = 0.002078574 + +Inner cycle number 7: +Max det_pot = 0.001886962 + +Inner cycle number 8: +Max det_pot = 0.001711649 + +Inner cycle number 9: +Max det_pot = 0.001551492 + +Inner cycle number 10: +Max det_pot = 0.001405383 + +Inner cycle number 11: +Max det_pot = 0.00127226 + +Inner cycle number 12: +Max det_pot = 0.00115111 + +Inner cycle number 13: +Max det_pot = 0.001040971 + +Inner cycle number 14: +Max det_pot = 0.0009409386 + +Inner cycle number 15: +Max det_pot = 0.0008501652 + +Inner cycle number 16: +Max det_pot = 0.0007678588 + +Inner cycle number 17: +Max det_pot = 0.0006932832 + +Inner cycle number 18: +Max det_pot = 0.0006257564 + +Inner cycle number 19: +Max det_pot = 0.0005646481 + +Inner cycle number 20: +Max det_pot = 0.0005093778 + +Inner cycle number 21: +Max det_pot = 0.000459412 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.113429e-05 +1 -7.36688e-05 +2 -7.631306e-05 +3 -8.14013e-05 +4 -8.578617e-05 +5 -9.32288e-05 +6 -0.0001012636 +7 -6.731392e-05 +8 -8.904451e-05 +9 -0.0001007358 +10 6.501685e-05 +11 1.004718e-05 +12 -1.274072e-05 +13 0.0002169099 +14 0.0001244994 +15 9.939917e-05 +16 0.0003857798 +17 0.0002710116 +18 0.0002815094 +19 0.0007500266 +20 0.00057796 +21 0.0006334233 +22 0.001465552 +23 0.001183407 +24 0.001311463 +25 0.002705037 +26 0.002348561 +27 0.002788698 +28 0.005592944 +29 0.005887105 +30 0.008273826 +31 0.01720708 +32 0.0211497 +33 0.03087322 +34 0.05550585 +35 0.0002173962 +36 -0.09515519 +37 -0.05502089 +38 -0.006194947 +39 -0.004750989 +40 -0.003307032 +41 -0.0008979687 +42 -0.0001095283 +43 0.0006789121 +44 4.828719e-05 +45 0.0002047516 +46 0.000361216 +47 0.0001886744 +48 -0.0001990929 +49 -0.0005868602 +50 -8.540633e-05 +51 -0.0005271131 +52 -0.0009688198 +53 -8.646036e-05 +54 -0.0005713081 +55 -0.001056156 +56 -0.0002296072 +57 -0.001052565 +58 -0.001875522 +59 -0.0008501026 +Maximum potential change = 0.003142767 +Maximum charge distribution change = 0.002507062 + +Current early stop count is: 0 + +Starting outer iteration number: 32 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998687 +2 3.998821 +3 0 +4 3.99909 +5 3.998509 +6 0 +7 3.999461 +8 3.997708 +9 0 +10 4.000524 +11 3.995921 +12 0 +13 4.000583 +14 3.993923 +15 0 +16 4.000346 +17 3.991361 +18 0 +19 4.000391 +20 3.987046 +21 0 +22 4.000853 +23 3.979124 +24 0 +25 4.000591 +26 3.965699 +27 0 +28 3.999744 +29 3.93673 +30 0 +31 3.997588 +32 3.839957 +33 0 +34 3.997776 +35 3.180582 +36 0 +37 33.51673 +38 15.06157 +39 28.62383 +40 0 +41 13.90079 +42 28.46416 +43 0 +44 13.79542 +45 28.42359 +46 0 +47 13.79943 +48 28.41345 +49 0 +50 13.82874 +51 28.42664 +52 0 +53 13.83329 +54 28.42367 +55 0 +56 13.84161 +57 28.43231 +58 0 +59 13.85385 +60 28.45574 + +Charge difference profile (A^-1): +1 0.0001618048 +2 -2.257464e-05 +3 0 +4 -0.0002332553 +5 0.0002755506 +6 0 +7 -0.0006123384 +8 0.001091063 +9 0 +10 -0.001666701 +11 0.002864046 +12 0 +13 -0.001734495 +14 0.004875625 +15 0 +16 -0.001489172 +17 0.007423693 +18 0 +19 -0.001542452 +20 0.01175269 +21 0 +22 -0.001996064 +23 0.01966085 +24 0 +25 -0.001742768 +26 0.03309996 +27 0 +28 -0.0008868633 +29 0.06205485 +30 0 +31 0.001260008 +32 0.1588421 +33 0 +34 0.00108162 +35 0.818203 +36 0 +37 -5.094162 +38 -1.245268 +39 -0.1984429 +40 0 +41 -0.09043807 +42 -0.04159388 +43 0 +44 0.0208805 +45 0.001799259 +46 0 +47 0.01091716 +48 0.00912162 +49 0 +50 -0.01243774 +51 -0.001253307 +52 0 +53 -0.02294518 +54 -0.001103952 +55 0 +56 -0.02530472 +57 -0.006923457 +58 0 +59 -0.04349908 +60 -0.03316987 + + +Inner cycle number 1: +Max det_pot = 0.008477724 + +Inner cycle number 2: +Max det_pot = 0.00302427 + +Inner cycle number 3: +Max det_pot = 0.002756333 + +Inner cycle number 4: +Max det_pot = 0.002509312 + +Inner cycle number 5: +Max det_pot = 0.002282081 + +Inner cycle number 6: +Max det_pot = 0.002073466 + +Inner cycle number 7: +Max det_pot = 0.001882285 + +Inner cycle number 8: +Max det_pot = 0.001707374 + +Inner cycle number 9: +Max det_pot = 0.001547589 + +Inner cycle number 10: +Max det_pot = 0.001401825 + +Inner cycle number 11: +Max det_pot = 0.001269021 + +Inner cycle number 12: +Max det_pot = 0.001148163 + +Inner cycle number 13: +Max det_pot = 0.001038293 + +Inner cycle number 14: +Max det_pot = 0.0009385083 + +Inner cycle number 15: +Max det_pot = 0.0008479608 + +Inner cycle number 16: +Max det_pot = 0.0007658609 + +Inner cycle number 17: +Max det_pot = 0.0006914736 + +Inner cycle number 18: +Max det_pot = 0.0006241184 + +Inner cycle number 19: +Max det_pot = 0.0005631662 + +Inner cycle number 20: +Max det_pot = 0.0005080379 + +Inner cycle number 21: +Max det_pot = 0.000458201 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.159415e-05 +1 -7.347311e-05 +2 -7.668561e-05 +3 -8.258606e-05 +4 -8.48563e-05 +5 -9.331487e-05 +6 -0.0001022254 +7 -6.494105e-05 +8 -8.77688e-05 +9 -0.0001002076 +10 6.839085e-05 +11 1.403797e-05 +12 -8.353752e-06 +13 0.0002253678 +14 0.0001330486 +15 0.0001088065 +16 0.0004029314 +17 0.000287096 +18 0.0002990405 +19 0.0007773515 +20 0.0006069021 +21 0.0006663227 +22 0.001509947 +23 0.001235494 +24 0.001373657 +25 0.00278667 +26 0.002450806 +27 0.002919635 +28 0.005785646 +29 0.006159166 +30 0.008654723 +31 0.01777291 +32 0.0218783 +33 0.03167663 +34 0.05589478 +35 -0.000571537 +36 -0.09797593 +37 -0.05670425 +38 -0.006483987 +39 -0.004958627 +40 -0.003433267 +41 -0.0009327239 +42 -0.000116252 +43 0.0007002198 +44 5.199069e-05 +45 0.0002134975 +46 0.0003750043 +47 0.0001945068 +48 -0.0002024833 +49 -0.0005994735 +50 -8.921664e-05 +51 -0.0005416068 +52 -0.0009939969 +53 -9.1485e-05 +54 -0.0005881697 +55 -0.001084854 +56 -0.0002396508 +57 -0.001083519 +58 -0.001927387 +59 -0.0008800398 +Maximum potential change = 0.003135017 +Maximum charge distribution change = 0.01044953 + +Current early stop count is: 0 + +Starting outer iteration number: 33 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998584 +2 3.999149 +3 0 +4 3.998986 +5 3.998885 +6 0 +7 3.999355 +8 3.998116 +9 0 +10 4.000417 +11 3.996328 +12 0 +13 4.000475 +14 3.994344 +15 0 +16 4.000236 +17 3.991803 +18 0 +19 4.000277 +20 3.987553 +21 0 +22 4.000735 +23 3.979637 +24 0 +25 4.000467 +26 3.966289 +27 0 +28 3.999611 +29 3.937175 +30 0 +31 3.997488 +32 3.840519 +33 0 +34 3.997854 +35 3.181291 +36 0 +37 33.52984 +38 15.06767 +39 28.62888 +40 0 +41 13.90478 +42 28.46544 +43 0 +44 13.79753 +45 28.42388 +46 0 +47 13.80179 +48 28.41376 +49 0 +50 13.83034 +51 28.4269 +52 0 +53 13.83444 +54 28.4239 +55 0 +56 13.84217 +57 28.43242 +58 0 +59 13.85387 +60 28.45576 + +Charge difference profile (A^-1): +1 0.0002646379 +2 -0.0003500858 +3 0 +4 -0.000128925 +5 -0.0001000917 +6 0 +7 -0.0005069043 +8 0.0006827472 +9 0 +10 -0.001560308 +11 0.002457153 +12 0 +13 -0.001626831 +14 0.004454192 +15 0 +16 -0.001378999 +17 0.006982182 +18 0 +19 -0.001429027 +20 0.01124569 +21 0 +22 -0.001878235 +23 0.01914801 +24 0 +25 -0.001618799 +26 0.03250929 +27 0 +28 -0.0007536447 +29 0.06161031 +30 0 +31 0.001360295 +32 0.1582799 +33 0 +34 0.001003388 +35 0.8174941 +36 0 +37 -5.107275 +38 -1.251371 +39 -0.2034866 +40 0 +41 -0.09443159 +42 -0.04286564 +43 0 +44 0.01877044 +45 0.00150884 +46 0 +47 0.00855776 +48 0.008812021 +49 0 +50 -0.0140391 +51 -0.001514483 +52 0 +53 -0.02409312 +54 -0.001325876 +55 0 +56 -0.02586623 +57 -0.007036167 +58 0 +59 -0.04351817 +60 -0.03318665 + + +Inner cycle number 1: +Max det_pot = 0.0081805 + +Inner cycle number 2: +Max det_pot = 0.003021456 + +Inner cycle number 3: +Max det_pot = 0.002753736 + +Inner cycle number 4: +Max det_pot = 0.002506921 + +Inner cycle number 5: +Max det_pot = 0.002279884 + +Inner cycle number 6: +Max det_pot = 0.002071451 + +Inner cycle number 7: +Max det_pot = 0.001880441 + +Inner cycle number 8: +Max det_pot = 0.001705687 + +Inner cycle number 9: +Max det_pot = 0.00154605 + +Inner cycle number 10: +Max det_pot = 0.001400422 + +Inner cycle number 11: +Max det_pot = 0.001267743 + +Inner cycle number 12: +Max det_pot = 0.001147001 + +Inner cycle number 13: +Max det_pot = 0.001037238 + +Inner cycle number 14: +Max det_pot = 0.0009375499 + +Inner cycle number 15: +Max det_pot = 0.0008470915 + +Inner cycle number 16: +Max det_pot = 0.000765073 + +Inner cycle number 17: +Max det_pot = 0.00069076 + +Inner cycle number 18: +Max det_pot = 0.0006234724 + +Inner cycle number 19: +Max det_pot = 0.0005625819 + +Inner cycle number 20: +Max det_pot = 0.0005075096 + +Inner cycle number 21: +Max det_pot = 0.0004577235 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.153602e-05 +1 -7.485875e-05 +2 -7.716632e-05 +3 -8.309536e-05 +4 -8.580459e-05 +5 -9.349951e-05 +6 -0.0001024548 +7 -6.464934e-05 +8 -8.659872e-05 +9 -9.896789e-05 +10 6.977631e-05 +11 1.788067e-05 +12 -3.256175e-06 +13 0.0002317009 +14 0.0001415478 +15 0.0001190855 +16 0.0004176848 +17 0.0003032716 +18 0.0003175246 +19 0.0008019989 +20 0.0006358841 +21 0.0007001632 +22 0.001551822 +23 0.001287661 +24 0.001436907 +25 0.002865684 +26 0.002553832 +27 0.003052994 +28 0.005977462 +29 0.006434454 +30 0.009039929 +31 0.01833483 +32 0.0225943 +33 0.03245291 +34 0.05623906 +35 -0.001387892 +36 -0.1007944 +37 -0.05839361 +38 -0.006780419 +39 -0.00517302 +40 -0.00356562 +41 -0.0009686461 +42 -0.0001253196 +43 0.0007180068 +44 5.554273e-05 +45 0.0002202655 +46 0.0003849883 +47 0.0002000844 +48 -0.0002072125 +49 -0.0006145093 +50 -9.329476e-05 +51 -0.0005570556 +52 -0.001020816 +53 -9.678167e-05 +54 -0.0006055172 +55 -0.001114253 +56 -0.0002498985 +57 -0.00111446 +58 -0.001979022 +59 -0.0009101178 +Maximum potential change = 0.003131963 +Maximum charge distribution change = 0.01456902 + +Current early stop count is: 0 + +Starting outer iteration number: 34 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998553 +2 3.999524 +3 0 +4 3.998955 +5 3.999331 +6 0 +7 3.999323 +8 3.998616 +9 0 +10 4.000384 +11 3.996822 +12 0 +13 4.000441 +14 3.994861 +15 0 +16 4.000199 +17 3.992363 +18 0 +19 4.000236 +20 3.988214 +21 0 +22 4.00069 +23 3.980308 +24 0 +25 4.000415 +26 3.967094 +27 0 +28 3.999548 +29 3.937894 +30 0 +31 3.997459 +32 3.841439 +33 0 +34 3.998001 +35 3.182219 +36 0 +37 33.50792 +38 15.04679 +39 28.62243 +40 0 +41 13.90242 +42 28.4645 +43 0 +44 13.79442 +45 28.4231 +46 0 +47 13.79881 +48 28.41333 +49 0 +50 13.8283 +51 28.42654 +52 0 +53 13.83303 +54 28.4237 +55 0 +56 13.84138 +57 28.43234 +58 0 +59 13.85345 +60 28.45571 + +Charge difference profile (A^-1): +1 0.000294981 +2 -0.0007253351 +3 0 +4 -9.786297e-05 +5 -0.0005462649 +6 0 +7 -0.000474517 +8 0.0001829066 +9 0 +10 -0.001527073 +11 0.001963307 +12 0 +13 -0.0015923 +14 0.003937842 +15 0 +16 -0.001341436 +17 0.006422279 +18 0 +19 -0.001387918 +20 0.0105847 +21 0 +22 -0.001832759 +23 0.01847684 +24 0 +25 -0.001566594 +26 0.03170455 +27 0 +28 -0.0006906121 +29 0.06089129 +30 0 +31 0.001389467 +32 0.1573593 +33 0 +34 0.0008556974 +35 0.8165663 +36 0 +37 -5.085352 +38 -1.230493 +39 -0.197046 +40 0 +41 -0.09207162 +42 -0.04192652 +43 0 +44 0.02188058 +45 0.002287386 +46 0 +47 0.01154223 +48 0.009237377 +49 0 +50 -0.01199601 +51 -0.001155968 +52 0 +53 -0.02267878 +54 -0.001128091 +55 0 +56 -0.02507777 +57 -0.006954919 +58 0 +59 -0.04309906 +60 -0.03313518 + + +Inner cycle number 1: +Max det_pot = 0.007878358 + +Inner cycle number 2: +Max det_pot = 0.00299756 + +Inner cycle number 3: +Max det_pot = 0.002731685 + +Inner cycle number 4: +Max det_pot = 0.002486617 + +Inner cycle number 5: +Max det_pot = 0.002261228 + +Inner cycle number 6: +Max det_pot = 0.00205434 + +Inner cycle number 7: +Max det_pot = 0.001864774 + +Inner cycle number 8: +Max det_pot = 0.001691366 + +Inner cycle number 9: +Max det_pot = 0.001532977 + +Inner cycle number 10: +Max det_pot = 0.001388505 + +Inner cycle number 11: +Max det_pot = 0.001256893 + +Inner cycle number 12: +Max det_pot = 0.001137133 + +Inner cycle number 13: +Max det_pot = 0.001028271 + +Inner cycle number 14: +Max det_pot = 0.0009294105 + +Inner cycle number 15: +Max det_pot = 0.0008397089 + +Inner cycle number 16: +Max det_pot = 0.0007583818 + +Inner cycle number 17: +Max det_pot = 0.0006846997 + +Inner cycle number 18: +Max det_pot = 0.0006179868 + +Inner cycle number 19: +Max det_pot = 0.0005576193 + +Inner cycle number 20: +Max det_pot = 0.0005030223 + +Inner cycle number 21: +Max det_pot = 0.0004536679 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.170868e-05 +1 -7.788491e-05 +2 -7.792989e-05 +3 -8.36539e-05 +4 -8.876625e-05 +5 -9.399318e-05 +6 -0.0001026985 +7 -6.66607e-05 +8 -8.577346e-05 +9 -9.775813e-05 +10 6.897092e-05 +11 2.135331e-05 +12 1.801526e-06 +13 0.00023568 +14 0.0001497518 +15 0.0001294564 +16 0.0004297122 +17 0.0003192339 +18 0.0003361556 +19 0.0008234964 +20 0.0006645668 +21 0.0007341409 +22 0.001590677 +23 0.001339577 +24 0.001500386 +25 0.002941341 +26 0.002657262 +27 0.00318791 +28 0.006167197 +29 0.006712368 +30 0.009428297 +31 0.01889075 +32 0.02329673 +33 0.03320134 +34 0.05653967 +35 -0.002222477 +36 -0.1035872 +37 -0.0600499 +38 -0.007075247 +39 -0.005384357 +40 -0.003693467 +41 -0.001003913 +42 -0.0001315053 +43 0.0007409021 +44 5.981094e-05 +45 0.0002299648 +46 0.0004001187 +47 0.0002060295 +48 -0.0002099206 +49 -0.0006258706 +50 -9.711846e-05 +51 -0.0005710475 +52 -0.001044977 +53 -0.0001019929 +54 -0.0006220485 +55 -0.001142104 +56 -0.0002601852 +57 -0.001144955 +58 -0.002029725 +59 -0.0009402759 +Maximum potential change = 0.00310599 +Maximum charge distribution change = 0.02435839 + +Current early stop count is: 0 + +Starting outer iteration number: 35 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99855 +2 4.000022 +3 0 +4 3.998953 +5 3.999934 +6 0 +7 3.99932 +8 3.999302 +9 0 +10 4.00038 +11 3.997495 +12 0 +13 4.000436 +14 3.995569 +15 0 +16 4.000193 +17 3.993146 +18 0 +19 4.000228 +20 3.989148 +21 0 +22 4.000677 +23 3.981252 +24 0 +25 4.000396 +26 3.96824 +27 0 +28 3.999523 +29 3.938977 +30 0 +31 3.997472 +32 3.8428 +33 0 +34 3.998184 +35 3.183495 +36 0 +37 33.50477 +38 15.04338 +39 28.62346 +40 0 +41 13.90306 +42 28.46468 +43 0 +44 13.79418 +45 28.42302 +46 0 +47 13.79849 +48 28.4133 +49 0 +50 13.8281 +51 28.42652 +52 0 +53 13.8329 +54 28.42372 +55 0 +56 13.84135 +57 28.43238 +58 0 +59 13.85338 +60 28.45571 + +Charge difference profile (A^-1): +1 0.0002979698 +2 -0.001223585 +3 0 +4 -9.560153e-05 +5 -0.001149533 +6 0 +7 -0.0004720021 +8 -0.0005031843 +9 0 +10 -0.00152312 +11 0.001289695 +12 0 +13 -0.001587822 +14 0.003229417 +15 0 +16 -0.001335683 +17 0.00563858 +18 0 +19 -0.00137952 +20 0.009651036 +21 0 +22 -0.001820018 +23 0.01753318 +24 0 +25 -0.001548052 +26 0.03055846 +27 0 +28 -0.0006654059 +29 0.05980794 +30 0 +31 0.001376338 +32 0.1559988 +33 0 +34 0.0006731269 +35 0.8152899 +36 0 +37 -5.082197 +38 -1.227077 +39 -0.1980717 +40 0 +41 -0.09271266 +42 -0.04211262 +43 0 +44 0.0221254 +45 0.002371341 +46 0 +47 0.01185403 +48 0.009266075 +49 0 +50 -0.01180032 +51 -0.001134638 +52 0 +53 -0.02255107 +54 -0.001146406 +55 0 +56 -0.02504812 +57 -0.006989715 +58 0 +59 -0.04303168 +60 -0.03313953 + + +Inner cycle number 1: +Max det_pot = 0.007573016 + +Inner cycle number 2: +Max det_pot = 0.002985183 + +Inner cycle number 3: +Max det_pot = 0.002720265 + +Inner cycle number 4: +Max det_pot = 0.002476104 + +Inner cycle number 5: +Max det_pot = 0.002251569 + +Inner cycle number 6: +Max det_pot = 0.002045482 + +Inner cycle number 7: +Max det_pot = 0.001856666 + +Inner cycle number 8: +Max det_pot = 0.001683955 + +Inner cycle number 9: +Max det_pot = 0.001526213 + +Inner cycle number 10: +Max det_pot = 0.00138234 + +Inner cycle number 11: +Max det_pot = 0.00125128 + +Inner cycle number 12: +Max det_pot = 0.001132028 + +Inner cycle number 13: +Max det_pot = 0.001023633 + +Inner cycle number 14: +Max det_pot = 0.0009252006 + +Inner cycle number 15: +Max det_pot = 0.0008358907 + +Inner cycle number 16: +Max det_pot = 0.0007549214 + +Inner cycle number 17: +Max det_pot = 0.0006815657 + +Inner cycle number 18: +Max det_pot = 0.0006151502 + +Inner cycle number 19: +Max det_pot = 0.0005550532 + +Inner cycle number 20: +Max det_pot = 0.0005007021 + +Inner cycle number 21: +Max det_pot = 0.000451571 +... converged at inner iteration number: 21 + +Converged potential from Poisson solver (V): +0 -6.242516e-05 +1 -8.305051e-05 +2 -7.917822e-05 +3 -8.454357e-05 +4 -9.436076e-05 +5 -9.50431e-05 +6 -0.0001032738 +7 -7.170856e-05 +8 -8.557403e-05 +9 -9.688827e-05 +10 6.526081e-05 +11 2.418912e-05 +12 6.495212e-06 +13 0.0002365482 +14 0.0001573651 +15 0.0001395484 +16 0.000438145 +17 0.0003346232 +18 0.0003545185 +19 0.0008407783 +20 0.0006925425 +21 0.0007678398 +22 0.001625438 +23 0.001390839 +24 0.001563633 +25 0.003012305 +26 0.002760615 +27 0.003323855 +28 0.006353447 +29 0.006992217 +30 0.00981898 +31 0.01943858 +32 0.02398462 +33 0.03392159 +34 0.05679629 +35 -0.003080932 +36 -0.1063691 +37 -0.06170286 +38 -0.007375212 +39 -0.005598947 +40 -0.003822682 +41 -0.001039595 +42 -0.0001380986 +43 0.0007633977 +44 6.415429e-05 +45 0.0002396679 +46 0.0004151815 +47 0.0002119652 +48 -0.0002125911 +49 -0.0006371473 +50 -0.0001010059 +51 -0.0005849938 +52 -0.001068982 +53 -0.0001073239 +54 -0.0006385917 +55 -0.00116986 +56 -0.0002706176 +57 -0.001175378 +58 -0.002080138 +59 -0.000970562 +Maximum potential change = 0.00309255 +Maximum charge distribution change = 0.003795622 + +Current early stop count is: 0 + +Starting outer iteration number: 36 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998562 +2 4.00069 +3 0 +4 3.998965 +5 4.000764 +6 0 +7 3.999333 +8 4.000263 +9 0 +10 4.000392 +11 3.998436 +12 0 +13 4.000447 +14 3.996564 +15 0 +16 4.000203 +17 3.994266 +18 0 +19 4.000236 +20 3.990503 +21 0 +22 4.000681 +23 3.982619 +24 0 +25 4.000395 +26 3.969928 +27 0 +28 3.999517 +29 3.940607 +30 0 +31 3.997508 +32 3.844823 +33 0 +34 3.998383 +35 3.185339 +36 0 +37 33.50414 +38 15.04266 +39 28.62564 +40 0 +41 13.90403 +42 28.46501 +43 0 +44 13.79428 +45 28.42303 +46 0 +47 13.79846 +48 28.41332 +49 0 +50 13.82808 +51 28.42654 +52 0 +53 13.83287 +54 28.42375 +55 0 +56 13.84137 +57 28.43242 +58 0 +59 13.85332 +60 28.45572 + +Charge difference profile (A^-1): +1 0.000286729 +2 -0.001891751 +3 0 +4 -0.0001083063 +5 -0.001978895 +6 0 +7 -0.0004848817 +8 -0.001464688 +9 0 +10 -0.001534559 +11 0.0003486092 +12 0 +13 -0.00159897 +14 0.002234348 +15 0 +16 -0.001346124 +17 0.004518996 +18 0 +19 -0.001387734 +20 0.008295967 +21 0 +22 -0.001824174 +23 0.01616628 +24 0 +25 -0.001546875 +26 0.02887021 +27 0 +28 -0.0006594761 +29 0.05817811 +30 0 +31 0.001340815 +32 0.1539756 +33 0 +34 0.0004738376 +35 0.813446 +36 0 +37 -5.081573 +38 -1.226355 +39 -0.200247 +40 0 +41 -0.09367937 +42 -0.04243669 +43 0 +44 0.02201878 +45 0.002353768 +46 0 +47 0.01188885 +48 0.009249723 +49 0 +50 -0.01178019 +51 -0.001148983 +52 0 +53 -0.02252495 +54 -0.001182193 +55 0 +56 -0.02506844 +57 -0.007031742 +58 0 +59 -0.04297682 +60 -0.03314536 + + +Inner cycle number 1: +Max det_pot = 0.007264318 + +Inner cycle number 2: +Max det_pot = 0.002974498 + +Inner cycle number 3: +Max det_pot = 0.002710408 + +Inner cycle number 4: +Max det_pot = 0.002467031 + +Inner cycle number 5: +Max det_pot = 0.002243234 + +Inner cycle number 6: +Max det_pot = 0.002037839 + +Inner cycle number 7: +Max det_pot = 0.001849669 + +Inner cycle number 8: +Max det_pot = 0.001677561 + +Inner cycle number 9: +Max det_pot = 0.001520377 + +Inner cycle number 10: +Max det_pot = 0.00137702 + +Inner cycle number 11: +Max det_pot = 0.001246437 + +Inner cycle number 12: +Max det_pot = 0.001127624 + +Inner cycle number 13: +Max det_pot = 0.001019633 + +Inner cycle number 14: +Max det_pot = 0.0009215694 + +Inner cycle number 15: +Max det_pot = 0.0008325976 + +Inner cycle number 16: +Max det_pot = 0.000751937 + +Inner cycle number 17: +Max det_pot = 0.0006788628 + +Inner cycle number 18: +Max det_pot = 0.0006127038 + +Inner cycle number 19: +Max det_pot = 0.0005528402 + +Inner cycle number 20: +Max det_pot = 0.0004987012 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -6.398985e-05 +1 -9.091442e-05 +2 -8.107835e-05 +3 -8.602241e-05 +4 -0.0001033466 +5 -9.688255e-05 +6 -0.0001044814 +7 -8.075805e-05 +8 -8.633359e-05 +9 -9.666045e-05 +10 5.768005e-05 +11 2.595107e-05 +12 1.050364e-05 +13 0.0002331951 +14 0.0001637007 +15 0.0001489821 +16 0.0004415671 +17 0.000348326 +18 0.0003721547 +19 0.0008519295 +20 0.000718066 +21 0.0008007627 +22 0.001653874 +23 0.001438653 +24 0.00162603 +25 0.003075244 +26 0.002858664 +27 0.003460021 +28 0.006530862 +29 0.007260747 +30 0.0102104 +31 0.01996594 +32 0.02462682 +33 0.03461184 +34 0.05700478 +35 -0.003949579 +36 -0.1090959 +37 -0.06332781 +38 -0.007675942 +39 -0.005813635 +40 -0.003951327 +41 -0.001075168 +42 -0.0001450555 +43 0.0007850574 +44 6.847898e-05 +45 0.0002492067 +46 0.0004299343 +47 0.0002177973 +48 -0.0002151793 +49 -0.000648156 +50 -0.000104898 +51 -0.0005986636 +52 -0.001092429 +53 -0.0001126877 +54 -0.0006548738 +55 -0.00119706 +56 -0.0002810307 +57 -0.00120525 +58 -0.00212947 +59 -0.001000509 +Maximum potential change = 0.003035977 +Maximum charge distribution change = 0.002417041 + +Current early stop count is: 0 + +Starting outer iteration number: 37 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998582 +2 4.001592 +3 0 +4 3.998987 +5 4.001929 +6 0 +7 3.999356 +8 4.001656 +9 0 +10 4.000413 +11 3.999796 +12 0 +13 4.000468 +14 3.998012 +15 0 +16 4.000224 +17 3.995931 +18 0 +19 4.000255 +20 3.992569 +21 0 +22 4.000697 +23 3.9847 +24 0 +25 4.000406 +26 3.972563 +27 0 +28 3.999525 +29 3.943189 +30 0 +31 3.997561 +32 3.848019 +33 0 +34 3.998594 +35 3.188207 +36 0 +37 33.50417 +38 15.04272 +39 28.62811 +40 0 +41 13.90506 +42 28.46536 +43 0 +44 13.7945 +45 28.42309 +46 0 +47 13.79851 +48 28.41335 +49 0 +50 13.82814 +51 28.42657 +52 0 +53 13.8329 +54 28.4238 +55 0 +56 13.84144 +57 28.43247 +58 0 +59 13.85332 +60 28.45573 + +Charge difference profile (A^-1): +1 0.0002668273 +2 -0.002793177 +3 0 +4 -0.000130215 +5 -0.003144139 +6 0 +7 -0.0005072993 +8 -0.00285701 +9 0 +10 -0.001555784 +11 -0.001010937 +12 0 +13 -0.001620027 +14 0.0007866485 +15 0 +16 -0.001366832 +17 0.002853902 +18 0 +19 -0.001406665 +20 0.006229891 +21 0 +22 -0.001839711 +23 0.01408459 +24 0 +25 -0.001557804 +26 0.02623567 +27 0 +28 -0.0006678876 +29 0.05559551 +30 0 +31 0.00128709 +32 0.1507793 +33 0 +34 0.0002628396 +35 0.8105775 +36 0 +37 -5.081604 +38 -1.226422 +39 -0.2027175 +40 0 +41 -0.09471065 +42 -0.04279136 +43 0 +44 0.02179697 +45 0.002299109 +46 0 +47 0.01183387 +48 0.009218666 +49 0 +50 -0.01183448 +51 -0.001178746 +52 0 +53 -0.02255569 +54 -0.001226951 +55 0 +56 -0.02514099 +57 -0.007082069 +58 0 +59 -0.04297017 +60 -0.0331582 + + +Inner cycle number 1: +Max det_pot = 0.006937337 + +Inner cycle number 2: +Max det_pot = 0.002964526 + +Inner cycle number 3: +Max det_pot = 0.002701209 + +Inner cycle number 4: +Max det_pot = 0.002458564 + +Inner cycle number 5: +Max det_pot = 0.002235456 + +Inner cycle number 6: +Max det_pot = 0.002030708 + +Inner cycle number 7: +Max det_pot = 0.001843142 + +Inner cycle number 8: +Max det_pot = 0.001671596 + +Inner cycle number 9: +Max det_pot = 0.001514933 + +Inner cycle number 10: +Max det_pot = 0.001372059 + +Inner cycle number 11: +Max det_pot = 0.001241921 + +Inner cycle number 12: +Max det_pot = 0.001123517 + +Inner cycle number 13: +Max det_pot = 0.001015902 + +Inner cycle number 14: +Max det_pot = 0.0009181829 + +Inner cycle number 15: +Max det_pot = 0.0008295263 + +Inner cycle number 16: +Max det_pot = 0.0007491537 + +Inner cycle number 17: +Max det_pot = 0.0006763422 + +Inner cycle number 18: +Max det_pot = 0.0006104224 + +Inner cycle number 19: +Max det_pot = 0.0005507765 + +Inner cycle number 20: +Max det_pot = 0.0004968354 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -6.674241e-05 +1 -0.0001024992 +2 -8.401383e-05 +3 -8.838649e-05 +4 -0.0001171693 +5 -9.998178e-05 +6 -0.0001066838 +7 -9.565196e-05 +8 -8.853192e-05 +9 -9.743871e-05 +10 4.445285e-05 +11 2.631636e-05 +12 1.344398e-05 +13 0.0002237843 +14 0.0001686516 +15 0.0001573086 +16 0.0004378872 +17 0.0003605558 +18 0.0003885153 +19 0.0008542971 +20 0.0007419106 +21 0.000832342 +22 0.001673608 +23 0.001485053 +24 0.001686888 +25 0.003127428 +26 0.002956082 +27 0.003595623 +28 0.006698756 +29 0.007532003 +30 0.01060132 +31 0.0204775 +32 0.02525957 +33 0.03527197 +34 0.05716532 +35 -0.004846756 +36 -0.1118176 +37 -0.06495421 +38 -0.007982535 +39 -0.006032079 +40 -0.004081623 +41 -0.001111242 +42 -0.0001525529 +43 0.0008061366 +44 7.283308e-05 +45 0.0002586824 +46 0.0004445317 +47 0.0002236165 +48 -0.0002177808 +49 -0.0006591781 +50 -0.0001088675 +51 -0.0006123333 +52 -0.001115799 +53 -0.0001181764 +54 -0.0006712125 +55 -0.001224249 +56 -0.0002916017 +57 -0.001235123 +58 -0.002178644 +59 -0.001030623 +Maximum potential change = 0.003025327 +Maximum charge distribution change = 0.003551437 + +Current early stop count is: 0 + +Starting outer iteration number: 38 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9986 +2 4.003026 +3 0 +4 3.99901 +5 4.003886 +6 0 +7 3.99938 +8 4.004095 +9 0 +10 4.000436 +11 4.002186 +12 0 +13 4.000492 +14 4.000569 +15 0 +16 4.000251 +17 3.998935 +18 0 +19 4.000282 +20 3.996434 +21 0 +22 4.00072 +23 3.988612 +24 0 +25 4.000427 +26 3.97768 +27 0 +28 3.99955 +29 3.948237 +30 0 +31 3.997637 +32 3.854305 +33 0 +34 3.998817 +35 3.193812 +36 0 +37 33.52978 +38 15.06399 +39 28.63993 +40 0 +41 13.90906 +42 28.46703 +43 0 +44 13.79656 +45 28.42362 +46 0 +47 13.80006 +48 28.41362 +49 0 +50 13.82867 +51 28.42669 +52 0 +53 13.83294 +54 28.42385 +55 0 +56 13.84112 +57 28.43245 +58 0 +59 13.85269 +60 28.45564 + +Charge difference profile (A^-1): +1 0.0002487396 +2 -0.004227196 +3 0 +4 -0.0001526031 +5 -0.005100694 +6 0 +7 -0.0005321088 +8 -0.005295956 +9 0 +10 -0.001578625 +11 -0.003401217 +12 0 +13 -0.0016439 +14 -0.001770772 +15 0 +16 -0.001393427 +17 -0.0001500238 +18 0 +19 -0.001433224 +20 0.002364943 +21 0 +22 -0.001862965 +23 0.01017308 +24 0 +25 -0.001578408 +26 0.02111906 +27 0 +28 -0.0006928827 +29 0.05054752 +30 0 +31 0.001211343 +32 0.1444939 +33 0 +34 4.003618e-05 +35 0.8049724 +36 0 +37 -5.107211 +38 -1.247688 +39 -0.2145378 +40 0 +41 -0.09871417 +42 -0.04445506 +43 0 +44 0.01974185 +45 0.001771427 +46 0 +47 0.01028338 +48 0.008948486 +49 0 +50 -0.0123727 +51 -0.001303041 +52 0 +53 -0.02258851 +54 -0.001280205 +55 0 +56 -0.02482268 +57 -0.007056764 +58 0 +59 -0.04234442 +60 -0.03307467 + + +Inner cycle number 1: +Max det_pot = 0.006598583 + +Inner cycle number 2: +Max det_pot = 0.002970285 + +Inner cycle number 3: +Max det_pot = 0.002706521 + +Inner cycle number 4: +Max det_pot = 0.002463454 + +Inner cycle number 5: +Max det_pot = 0.002239949 + +Inner cycle number 6: +Max det_pot = 0.002034828 + +Inner cycle number 7: +Max det_pot = 0.001846914 + +Inner cycle number 8: +Max det_pot = 0.001675043 + +Inner cycle number 9: +Max det_pot = 0.00151808 + +Inner cycle number 10: +Max det_pot = 0.001374927 + +Inner cycle number 11: +Max det_pot = 0.001244532 + +Inner cycle number 12: +Max det_pot = 0.001125892 + +Inner cycle number 13: +Max det_pot = 0.001018059 + +Inner cycle number 14: +Max det_pot = 0.000920141 + +Inner cycle number 15: +Max det_pot = 0.0008313022 + +Inner cycle number 16: +Max det_pot = 0.0007507632 + +Inner cycle number 17: +Max det_pot = 0.0006777999 + +Inner cycle number 18: +Max det_pot = 0.0006117419 + +Inner cycle number 19: +Max det_pot = 0.0005519701 + +Inner cycle number 20: +Max det_pot = 0.0004979146 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -7.120939e-05 +1 -0.0001201447 +2 -8.852947e-05 +3 -9.209345e-05 +4 -0.0001393024 +5 -0.000105102 +6 -0.0001104874 +7 -0.0001210216 +8 -9.31243e-05 +9 -9.983413e-05 +10 2.100106e-05 +11 2.432251e-05 +12 1.466454e-05 +13 0.0002033816 +14 0.000171133 +15 0.0001637399 +16 0.000421136 +17 0.0003699527 +18 0.0004025821 +19 0.0008398004 +20 0.0007622968 +21 0.0008615191 +22 0.001676364 +23 0.001528031 +24 0.001744872 +25 0.00315754 +26 0.003050019 +27 0.003729239 +28 0.006845694 +29 0.007801738 +30 0.01098984 +31 0.02095792 +32 0.02587521 +33 0.03590063 +34 0.05726246 +35 -0.005786716 +36 -0.1145465 +37 -0.06660994 +38 -0.0083018 +39 -0.006259943 +40 -0.004218086 +41 -0.001148801 +42 -0.0001625492 +43 0.0008237026 +44 7.682854e-05 +45 0.0002667078 +46 0.000456587 +47 0.0002292185 +48 -0.0002208675 +49 -0.0006709534 +50 -0.0001129832 +51 -0.0006260171 +52 -0.001139051 +53 -0.0001237862 +54 -0.0006872716 +55 -0.001250757 +56 -0.0003022504 +57 -0.001264424 +58 -0.002226598 +59 -0.001060775 +Maximum potential change = 0.00303149 +Maximum charge distribution change = 0.02845238 + +Current early stop count is: 1 + +Starting outer iteration number: 39 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998601 +2 4.006468 +3 0 +4 3.999015 +5 4.008991 +6 0 +7 3.999388 +8 4.010909 +9 0 +10 4.000443 +11 4.008986 +12 0 +13 4.000499 +14 4.007833 +15 0 +16 4.000259 +17 4.007606 +18 0 +19 4.000289 +20 4.008278 +21 0 +22 4.000726 +23 4.000802 +24 0 +25 4.000429 +26 3.994412 +27 0 +28 3.999556 +29 3.964627 +30 0 +31 3.997692 +32 3.875148 +33 0 +34 3.999018 +35 3.212277 +36 0 +37 33.50567 +38 15.04319 +39 28.63321 +40 0 +41 13.90717 +42 28.46612 +43 0 +44 13.79469 +45 28.42314 +46 0 +47 13.7983 +48 28.41337 +49 0 +50 13.82784 +51 28.42656 +52 0 +53 13.83252 +54 28.42381 +55 0 +56 13.8411 +57 28.43249 +58 0 +59 13.85281 +60 28.45567 + +Charge difference profile (A^-1): +1 0.0002473182 +2 -0.007669413 +3 0 +4 -0.0001582743 +5 -0.01020656 +6 0 +7 -0.0005397008 +8 -0.01211044 +9 0 +10 -0.001585607 +11 -0.01020128 +12 0 +13 -0.001650956 +14 -0.009034532 +15 0 +16 -0.001401635 +17 -0.008821615 +18 0 +19 -0.001440973 +20 -0.009479283 +21 0 +22 -0.001868905 +23 -0.002017382 +24 0 +25 -0.001581079 +26 0.00438656 +27 0 +28 -0.0006985713 +29 0.03415795 +30 0 +31 0.001156237 +32 0.1236508 +33 0 +34 -0.0001608059 +35 0.7865078 +36 0 +37 -5.083095 +38 -1.226893 +39 -0.2078255 +40 0 +41 -0.09682451 +42 -0.04354857 +43 0 +44 0.02160845 +45 0.002248031 +46 0 +47 0.0120487 +48 0.009203481 +49 0 +50 -0.01154178 +51 -0.00116753 +52 0 +53 -0.02217657 +54 -0.001240307 +55 0 +56 -0.02480194 +57 -0.007096441 +58 0 +59 -0.04246182 +60 -0.03310117 + + +Inner cycle number 1: +Max det_pot = 0.006200756 + +Inner cycle number 2: +Max det_pot = 0.002946244 + +Inner cycle number 3: +Max det_pot = 0.002684345 + +Inner cycle number 4: +Max det_pot = 0.002443044 + +Inner cycle number 5: +Max det_pot = 0.002221202 + +Inner cycle number 6: +Max det_pot = 0.00201764 + +Inner cycle number 7: +Max det_pot = 0.001831182 + +Inner cycle number 8: +Max det_pot = 0.001660666 + +Inner cycle number 9: +Max det_pot = 0.00150496 + +Inner cycle number 10: +Max det_pot = 0.001362969 + +Inner cycle number 11: +Max det_pot = 0.001233647 + +Inner cycle number 12: +Max det_pot = 0.001115994 + +Inner cycle number 13: +Max det_pot = 0.001009067 + +Inner cycle number 14: +Max det_pot = 0.0009119801 + +Inner cycle number 15: +Max det_pot = 0.0008239012 + +Inner cycle number 16: +Max det_pot = 0.0007440563 + +Inner cycle number 17: +Max det_pot = 0.000671726 + +Inner cycle number 18: +Max det_pot = 0.0006062446 + +Inner cycle number 19: +Max det_pot = 0.0005469974 + +Inner cycle number 20: +Max det_pot = 0.0004934187 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -7.890095e-05 +1 -0.0001532877 +2 -9.623485e-05 +3 -9.844578e-05 +4 -0.000184523 +5 -0.0001146621 +6 -0.000117718 +7 -0.000177475 +8 -0.0001033176 +9 -0.000105758 +10 -3.349218e-05 +11 1.672797e-05 +12 1.214518e-05 +13 0.0001497782 +14 0.000167627 +15 0.0001658728 +16 0.0003645637 +17 0.0003722041 +18 0.0004110448 +19 0.0007706584 +20 0.0007733923 +21 0.0008847392 +22 0.001622823 +23 0.001561312 +24 0.001795204 +25 0.00311026 +26 0.003131882 +27 0.003855968 +28 0.006917451 +29 0.008060579 +30 0.01136967 +31 0.02133629 +32 0.02646047 +33 0.03649149 +34 0.05722052 +35 -0.006805071 +36 -0.1172492 +37 -0.06823101 +38 -0.008618558 +39 -0.00648472 +40 -0.004350882 +41 -0.00118572 +42 -0.0001706998 +43 0.0008443198 +44 8.130366e-05 +45 0.0002764689 +46 0.0004716341 +47 0.0002350468 +48 -0.0002230897 +49 -0.0006812261 +50 -0.0001170278 +51 -0.0006392544 +52 -0.001161481 +53 -0.0001294404 +54 -0.0007032831 +55 -0.001277126 +56 -0.0003130332 +57 -0.001293826 +58 -0.002274618 +59 -0.00109106 +Maximum potential change = 0.003005814 +Maximum charge distribution change = 0.0267959 + +Current early stop count is: 0 + +Starting outer iteration number: 40 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99861 +2 4.013854 +3 0 +4 3.999036 +5 4.020761 +6 0 +7 3.999417 +8 4.027499 +9 0 +10 4.00047 +11 4.025828 +12 0 +13 4.00053 +14 4.025753 +15 0 +16 4.0003 +17 4.029158 +18 0 +19 4.000336 +20 4.039029 +21 0 +22 4.000773 +23 4.032896 +24 0 +25 4.000479 +26 4.039849 +27 0 +28 3.999631 +29 4.008849 +30 0 +31 3.997825 +32 3.932383 +33 0 +34 3.999281 +35 3.262522 +36 0 +37 33.50279 +38 15.04055 +39 28.63444 +40 0 +41 13.90784 +42 28.46631 +43 0 +44 13.79463 +45 28.42313 +46 0 +47 13.79805 +48 28.41335 +49 0 +50 13.82773 +51 28.42656 +52 0 +53 13.83242 +54 28.42383 +55 0 +56 13.84109 +57 28.43252 +58 0 +59 13.85274 +60 28.45567 + +Charge difference profile (A^-1): +1 0.0002387617 +2 -0.01505505 +3 0 +4 -0.0001785428 +5 -0.0219757 +6 0 +7 -0.0005685803 +8 -0.02870079 +9 0 +10 -0.00161244 +11 -0.02704303 +12 0 +13 -0.001681179 +14 -0.02695457 +15 0 +16 -0.001442497 +17 -0.03037322 +18 0 +19 -0.001487197 +20 -0.04023062 +21 0 +22 -0.001916126 +23 -0.0341115 +24 0 +25 -0.001630962 +26 -0.04105019 +27 0 +28 -0.0007735532 +29 -0.01006444 +30 0 +31 0.001023096 +32 0.06641529 +33 0 +34 -0.0004237813 +35 0.736263 +36 0 +37 -5.080223 +38 -1.224244 +39 -0.2090464 +40 0 +41 -0.09748855 +42 -0.04374024 +43 0 +44 0.02167139 +45 0.002256855 +46 0 +47 0.01229433 +48 0.00922154 +49 0 +50 -0.01143171 +51 -0.001171153 +52 0 +53 -0.02207421 +54 -0.001258733 +55 0 +56 -0.02478614 +57 -0.007131646 +58 0 +59 -0.04238824 +60 -0.0330999 + + +Inner cycle number 1: +Max det_pot = 0.00562926 + +Inner cycle number 2: +Max det_pot = 0.002935941 + +Inner cycle number 3: +Max det_pot = 0.002674845 + +Inner cycle number 4: +Max det_pot = 0.002434303 + +Inner cycle number 5: +Max det_pot = 0.002213174 + +Inner cycle number 6: +Max det_pot = 0.002010282 + +Inner cycle number 7: +Max det_pot = 0.001824449 + +Inner cycle number 8: +Max det_pot = 0.001654514 + +Inner cycle number 9: +Max det_pot = 0.001499347 + +Inner cycle number 10: +Max det_pot = 0.001357855 + +Inner cycle number 11: +Max det_pot = 0.001228991 + +Inner cycle number 12: +Max det_pot = 0.001111761 + +Inner cycle number 13: +Max det_pot = 0.001005223 + +Inner cycle number 14: +Max det_pot = 0.0009084913 + +Inner cycle number 15: +Max det_pot = 0.0008207376 + +Inner cycle number 16: +Max det_pot = 0.0007411896 + +Inner cycle number 17: +Max det_pot = 0.0006691302 + +Inner cycle number 18: +Max det_pot = 0.0006038954 + +Inner cycle number 19: +Max det_pot = 0.0005448725 + +Inner cycle number 20: +Max det_pot = 0.0004914977 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -9.328645e-05 +1 -0.0002196926 +2 -0.0001105954 +3 -0.0001107008 +4 -0.0002828847 +5 -0.0001341995 +6 -0.0001330939 +7 -0.0003093377 +8 -0.0001267652 +9 -0.0001202089 +10 -0.0001646889 +11 -4.331253e-06 +12 5.95229e-07 +13 1.454404e-05 +14 0.000149645 +15 0.0001573982 +16 0.0002096311 +17 0.000356853 +18 0.0004050408 +19 0.0005606943 +20 0.0007606169 +21 0.0008923611 +22 0.001421966 +23 0.001568976 +24 0.001824724 +25 0.00285414 +26 0.003179587 +27 0.003962206 +28 0.006785959 +29 0.008285115 +30 0.0117235 +31 0.02144265 +32 0.02698288 +33 0.03702622 +34 0.05685878 +35 -0.008022776 +36 -0.1199435 +37 -0.06984991 +38 -0.008940364 +39 -0.006712692 +40 -0.004485021 +41 -0.001223061 +42 -0.0001792964 +43 0.0008644679 +44 8.581015e-05 +45 0.0002862569 +46 0.0004867036 +47 0.000240873 +48 -0.0002252486 +49 -0.0006913703 +50 -0.0001211302 +51 -0.0006523943 +52 -0.001183658 +53 -0.0001351907 +54 -0.0007192541 +55 -0.001303318 +56 -0.0003239398 +57 -0.001323113 +58 -0.002322285 +59 -0.001121443 +Maximum potential change = 0.002994832 +Maximum charge distribution change = 0.06359499 + +Current early stop count is: 0 + +Starting outer iteration number: 41 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998627 +2 4.005175 +3 0 +4 3.999069 +5 4.007151 +6 0 +7 3.999459 +8 4.008538 +9 0 +10 4.000526 +11 4.00664 +12 0 +13 4.00059 +14 4.005324 +15 0 +16 4.00036 +17 4.004638 +18 0 +19 4.000411 +20 4.004345 +21 0 +22 4.000867 +23 3.996785 +24 0 +25 4.000588 +26 3.98903 +27 0 +28 3.999733 +29 3.959363 +30 0 +31 3.997991 +32 3.868776 +33 0 +34 3.9996 +35 3.205885 +36 0 +37 33.49979 +38 15.03597 +39 28.63478 +40 0 +41 13.90873 +42 28.46656 +43 0 +44 13.79445 +45 28.42299 +46 0 +47 13.79807 +48 28.41335 +49 0 +50 13.82779 +51 28.42655 +52 0 +53 13.83261 +54 28.42389 +55 0 +56 13.84131 +57 28.43259 +58 0 +59 13.85292 +60 28.45571 + +Charge difference profile (A^-1): +1 0.0002209158 +2 -0.006376762 +3 0 +4 -0.000211739 +5 -0.008366605 +6 0 +7 -0.0006105725 +8 -0.009739819 +9 0 +10 -0.001669097 +11 -0.007855278 +12 0 +13 -0.001741296 +14 -0.006525274 +15 0 +16 -0.001502643 +17 -0.005852992 +18 0 +19 -0.001562193 +20 -0.005546051 +21 0 +22 -0.002009893 +23 0.001999451 +24 0 +25 -0.00173927 +26 0.009768216 +27 0 +28 -0.0008754922 +29 0.0394223 +30 0 +31 0.000857315 +32 0.1300228 +33 0 +34 -0.0007428097 +35 0.7928998 +36 0 +37 -5.077217 +38 -1.219673 +39 -0.2093895 +40 0 +41 -0.09838495 +42 -0.04399244 +43 0 +44 0.0218557 +45 0.00239924 +46 0 +47 0.01227328 +48 0.009222771 +49 0 +50 -0.01148467 +51 -0.001163536 +52 0 +53 -0.02226056 +54 -0.001317973 +55 0 +56 -0.02501052 +57 -0.007196652 +58 0 +59 -0.0425728 +60 -0.03313643 + + +Inner cycle number 1: +Max det_pot = 0.005363837 + +Inner cycle number 2: +Max det_pot = 0.00292448 + +Inner cycle number 3: +Max det_pot = 0.002664273 + +Inner cycle number 4: +Max det_pot = 0.002424573 + +Inner cycle number 5: +Max det_pot = 0.002204239 + +Inner cycle number 6: +Max det_pot = 0.00200209 + +Inner cycle number 7: +Max det_pot = 0.001816952 + +Inner cycle number 8: +Max det_pot = 0.001647663 + +Inner cycle number 9: +Max det_pot = 0.001493096 + +Inner cycle number 10: +Max det_pot = 0.001352158 + +Inner cycle number 11: +Max det_pot = 0.001223806 + +Inner cycle number 12: +Max det_pot = 0.001107046 + +Inner cycle number 13: +Max det_pot = 0.00100094 + +Inner cycle number 14: +Max det_pot = 0.0009046043 + +Inner cycle number 15: +Max det_pot = 0.0008172127 + +Inner cycle number 16: +Max det_pot = 0.0007379955 + +Inner cycle number 17: +Max det_pot = 0.0006662376 + +Inner cycle number 18: +Max det_pot = 0.0006012775 + +Inner cycle number 19: +Max det_pot = 0.0005425046 + +Inner cycle number 20: +Max det_pot = 0.0004893568 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.00010653 +1 -0.0002350129 +2 -0.0001236028 +3 -0.0001223801 +4 -0.0003010651 +5 -0.0001512919 +6 -0.0001474999 +7 -0.0003296366 +8 -0.0001465055 +9 -0.000133843 +10 -0.0001829779 +11 -2.161978e-05 +12 -1.00639e-05 +13 -4.952612e-07 +14 0.0001356845 +15 0.000150207 +16 0.0001988396 +17 0.0003463371 +18 0.0004011873 +19 0.0005545354 +20 0.0007552143 +21 0.0009019935 +22 0.001433501 +23 0.001584482 +24 0.001857744 +25 0.002897356 +26 0.003240311 +27 0.004072602 +28 0.00694817 +29 0.008525901 +30 0.01208265 +31 0.02192609 +32 0.02751704 +33 0.03753996 +34 0.05688348 +35 -0.008991767 +36 -0.1226266 +37 -0.07146126 +38 -0.009265887 +39 -0.006943177 +40 -0.004620466 +41 -0.001260788 +42 -0.0001880785 +43 0.0008846308 +44 9.04879e-05 +45 0.0002960508 +46 0.0005016136 +47 0.000246702 +48 -0.0002274148 +49 -0.0007015316 +50 -0.0001252714 +51 -0.0006656331 +52 -0.001205995 +53 -0.0001410653 +54 -0.0007353901 +55 -0.001329715 +56 -0.0003349945 +57 -0.001352519 +58 -0.002370043 +59 -0.001151957 +Maximum potential change = 0.002982596 +Maximum charge distribution change = 0.07067502 + +Current early stop count is: 0 + +Starting outer iteration number: 42 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998632 +2 4.00871 +3 0 +4 3.99908 +5 4.012675 +6 0 +7 3.999474 +8 4.016212 +9 0 +10 4.000541 +11 4.014391 +12 0 +13 4.000606 +14 4.013583 +15 0 +16 4.000381 +17 4.01456 +18 0 +19 4.000433 +20 4.018338 +21 0 +22 4.00089 +23 4.011334 +24 0 +25 4.000609 +26 4.009465 +27 0 +28 3.999768 +29 3.9793 +30 0 +31 3.998084 +32 3.894499 +33 0 +34 3.999818 +35 3.228382 +36 0 +37 33.49898 +38 15.03481 +39 28.63661 +40 0 +41 13.90968 +42 28.46687 +43 0 +44 13.79454 +45 28.423 +46 0 +47 13.79803 +48 28.41336 +49 0 +50 13.82777 +51 28.42657 +52 0 +53 13.83259 +54 28.42392 +55 0 +56 13.84134 +57 28.43262 +58 0 +59 13.85287 +60 28.45571 + +Charge difference profile (A^-1): +1 0.0002164597 +2 -0.009911659 +3 0 +4 -0.0002231214 +5 -0.01389053 +6 0 +7 -0.000625922 +8 -0.01741294 +9 0 +10 -0.001683747 +11 -0.01560618 +12 0 +13 -0.001757614 +14 -0.01478421 +15 0 +16 -0.001523691 +17 -0.01577468 +18 0 +19 -0.001584768 +20 -0.01953937 +21 0 +22 -0.002032514 +23 -0.01254928 +24 0 +25 -0.001760745 +26 -0.01066605 +27 0 +28 -0.000910937 +29 0.01948482 +30 0 +31 0.0007640273 +32 0.1042993 +33 0 +34 -0.0009605432 +35 0.7704029 +36 0 +37 -5.076407 +38 -1.218509 +39 -0.2112215 +40 0 +41 -0.09932854 +42 -0.04430331 +43 0 +44 0.02176393 +45 0.002385965 +46 0 +47 0.01232113 +48 0.009214272 +49 0 +50 -0.01147008 +51 -0.001177014 +52 0 +53 -0.02223831 +54 -0.001348781 +55 0 +56 -0.02503522 +57 -0.007235624 +58 0 +59 -0.04252604 +60 -0.03313882 + + +Inner cycle number 1: +Max det_pot = 0.004969666 + +Inner cycle number 2: +Max det_pot = 0.00291503 + +Inner cycle number 3: +Max det_pot = 0.002655559 + +Inner cycle number 4: +Max det_pot = 0.002416556 + +Inner cycle number 5: +Max det_pot = 0.002196877 + +Inner cycle number 6: +Max det_pot = 0.001995343 + +Inner cycle number 7: +Max det_pot = 0.001810778 + +Inner cycle number 8: +Max det_pot = 0.001642023 + +Inner cycle number 9: +Max det_pot = 0.00148795 + +Inner cycle number 10: +Max det_pot = 0.001347469 + +Inner cycle number 11: +Max det_pot = 0.001219539 + +Inner cycle number 12: +Max det_pot = 0.001103167 + +Inner cycle number 13: +Max det_pot = 0.0009974162 + +Inner cycle number 14: +Max det_pot = 0.0009014063 + +Inner cycle number 15: +Max det_pot = 0.000814313 + +Inner cycle number 16: +Max det_pot = 0.000735368 + +Inner cycle number 17: +Max det_pot = 0.0006638584 + +Inner cycle number 18: +Max det_pot = 0.0005991244 + +Inner cycle number 19: +Max det_pot = 0.0005405571 + +Inner cycle number 20: +Max det_pot = 0.0004875962 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0001227143 +1 -0.0002721875 +2 -0.0001395154 +3 -0.0001368271 +4 -0.0003532516 +5 -0.0001725397 +6 -0.0001656557 +7 -0.0003973276 +8 -0.0001715612 +9 -0.0001514448 +10 -0.0002492154 +11 -4.431548e-05 +12 -2.49141e-05 +13 -6.665283e-05 +14 0.0001158694 +15 0.0001381496 +16 0.0001265364 +17 0.0003286437 +18 0.0003908634 +19 0.0004615562 +20 0.000740422 +21 0.000904567 +22 0.001354561 +23 0.00158976 +24 0.001881685 +25 0.002813691 +26 0.003288182 +27 0.004174329 +28 0.006986941 +29 0.008753554 +30 0.01243038 +31 0.02224276 +32 0.02801699 +33 0.03801519 +34 0.05670525 +35 -0.01008597 +36 -0.1253008 +37 -0.07307029 +38 -0.009596323 +39 -0.007176792 +40 -0.004757262 +41 -0.001298945 +42 -0.0001972981 +43 0.000904349 +44 9.520341e-05 +45 0.0003058604 +46 0.0005165174 +47 0.0002525276 +48 -0.0002295249 +49 -0.0007115773 +50 -0.0001294673 +51 -0.0006787902 +52 -0.001228113 +53 -0.0001470369 +54 -0.0007514999 +55 -0.001355963 +56 -0.0003461725 +57 -0.001381828 +58 -0.002417484 +59 -0.00118257 +Maximum potential change = 0.002972523 +Maximum charge distribution change = 0.02858169 + +Current early stop count is: 0 + +Starting outer iteration number: 43 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998636 +2 4.009165 +3 0 +4 3.999093 +5 4.013455 +6 0 +7 3.999492 +8 4.017367 +9 0 +10 4.000562 +11 4.015578 +12 0 +13 4.00063 +14 4.014844 +15 0 +16 4.000408 +17 4.016094 +18 0 +19 4.000465 +20 4.0206 +21 0 +22 4.000927 +23 4.013715 +24 0 +25 4.000649 +26 4.012908 +27 0 +28 3.999819 +29 3.982657 +30 0 +31 3.998196 +32 3.898989 +33 0 +34 4.000054 +35 3.231981 +36 0 +37 33.49724 +38 15.03224 +39 28.63782 +40 0 +41 13.91051 +42 28.46714 +43 0 +44 13.79438 +45 28.42293 +46 0 +47 13.79781 +48 28.41333 +49 0 +50 13.82758 +51 28.42654 +52 0 +53 13.83243 +54 28.42393 +55 0 +56 13.84122 +57 28.43264 +58 0 +59 13.8527 +60 28.45569 + +Charge difference profile (A^-1): +1 0.0002124057 +2 -0.01036594 +3 0 +4 -0.0002361439 +5 -0.01467062 +6 0 +7 -0.0006440577 +8 -0.01856875 +9 0 +10 -0.001705136 +11 -0.0167935 +12 0 +13 -0.001781207 +14 -0.01604582 +15 0 +16 -0.001551009 +17 -0.01730863 +18 0 +19 -0.001616956 +20 -0.02180101 +21 0 +22 -0.002069803 +23 -0.01493012 +24 0 +25 -0.001800915 +26 -0.01410977 +27 0 +28 -0.0009616241 +29 0.01612779 +30 0 +31 0.0006520104 +32 0.09980987 +33 0 +34 -0.001196794 +35 0.766804 +36 0 +37 -5.07467 +38 -1.215942 +39 -0.2124294 +40 0 +41 -0.1001604 +42 -0.04456947 +43 0 +44 0.021922 +45 0.002458354 +46 0 +47 0.01253771 +48 0.009236346 +49 0 +50 -0.01128027 +51 -0.00114886 +52 0 +53 -0.02208587 +54 -0.001355077 +55 0 +56 -0.02492162 +57 -0.007247602 +58 0 +59 -0.04235693 +60 -0.03311979 + + +Inner cycle number 1: +Max det_pot = 0.004598873 + +Inner cycle number 2: +Max det_pot = 0.002905064 + +Inner cycle number 3: +Max det_pot = 0.00264637 + +Inner cycle number 4: +Max det_pot = 0.002408102 + +Inner cycle number 5: +Max det_pot = 0.002189115 + +Inner cycle number 6: +Max det_pot = 0.001988229 + +Inner cycle number 7: +Max det_pot = 0.001804269 + +Inner cycle number 8: +Max det_pot = 0.001636076 + +Inner cycle number 9: +Max det_pot = 0.001482524 + +Inner cycle number 10: +Max det_pot = 0.001342526 + +Inner cycle number 11: +Max det_pot = 0.001215039 + +Inner cycle number 12: +Max det_pot = 0.001099076 + +Inner cycle number 13: +Max det_pot = 0.0009937011 + +Inner cycle number 14: +Max det_pot = 0.000898035 + +Inner cycle number 15: +Max det_pot = 0.000811256 + +Inner cycle number 16: +Max det_pot = 0.0007325981 + +Inner cycle number 17: +Max det_pot = 0.0006613503 + +Inner cycle number 18: +Max det_pot = 0.0005968546 + +Inner cycle number 19: +Max det_pot = 0.0005385042 + +Inner cycle number 20: +Max det_pot = 0.0004857403 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0001408471 +1 -0.0003082445 +2 -0.0001573374 +3 -0.0001533166 +4 -0.0004038506 +5 -0.0001964549 +6 -0.0001865897 +7 -0.0004632836 +8 -0.0001999475 +9 -0.0001720721 +10 -0.0003138525 +11 -7.042597e-05 +12 -4.295211e-05 +13 -0.0001311146 +14 9.233011e-05 +15 0.0001224365 +16 5.607627e-05 +17 0.0003063194 +18 0.0003757231 +19 0.0003707029 +20 0.0007197589 +21 0.0009017579 +22 0.001277579 +23 0.001588535 +24 0.001898884 +25 0.002732703 +26 0.003328612 +27 0.004269718 +28 0.00702914 +29 0.008974274 +30 0.01276954 +31 0.02255736 +32 0.02849322 +33 0.03845575 +34 0.0565048 +35 -0.01119072 +36 -0.1279655 +37 -0.0746745 +38 -0.00993104 +39 -0.007413134 +40 -0.004895227 +41 -0.001337495 +42 -0.0002067138 +43 0.0009240671 +44 0.0001000359 +45 0.0003158543 +46 0.0005316728 +47 0.000258376 +48 -0.0002314326 +49 -0.0007212413 +50 -0.0001336819 +51 -0.0006917623 +52 -0.001249843 +53 -0.0001530864 +54 -0.0007674813 +55 -0.001381876 +56 -0.0003574527 +57 -0.001410954 +58 -0.002464455 +59 -0.001213263 +Maximum potential change = 0.002961901 +Maximum charge distribution change = 0.004988242 + +Current early stop count is: 0 + +Starting outer iteration number: 44 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998636 +2 4.007737 +3 0 +4 3.999102 +5 4.011247 +6 0 +7 3.999505 +8 4.01432 +9 0 +10 4.00058 +11 4.012499 +12 0 +13 4.000649 +14 4.011568 +15 0 +16 4.000429 +17 4.012175 +18 0 +19 4.000491 +20 4.01509 +21 0 +22 4.000959 +23 4.007985 +24 0 +25 4.000685 +26 4.004879 +27 0 +28 3.999861 +29 3.974854 +30 0 +31 3.998301 +32 3.889061 +33 0 +34 4.00028 +35 3.222834 +36 0 +37 33.4952 +38 15.0291 +39 28.63875 +40 0 +41 13.91134 +42 28.4674 +43 0 +44 13.79418 +45 28.42283 +46 0 +47 13.7976 +48 28.41331 +49 0 +50 13.8274 +51 28.4265 +52 0 +53 13.83231 +54 28.42393 +55 0 +56 13.84113 +57 28.43265 +58 0 +59 13.85256 +60 28.45567 + +Charge difference profile (A^-1): +1 0.000212304 +2 -0.008938296 +3 0 +4 -0.0002444705 +5 -0.01246257 +6 0 +7 -0.0006565979 +8 -0.01552173 +9 0 +10 -0.001722518 +11 -0.01371433 +12 0 +13 -0.001800491 +14 -0.01276901 +15 0 +16 -0.001572121 +17 -0.01338968 +18 0 +19 -0.001642979 +20 -0.01629105 +21 0 +22 -0.002102243 +23 -0.009199766 +24 0 +25 -0.001836569 +26 -0.006080208 +27 0 +28 -0.001003766 +29 0.02393089 +30 0 +31 0.0005474705 +32 0.1097373 +33 0 +34 -0.001423155 +35 0.7759504 +36 0 +37 -5.072627 +38 -1.212798 +39 -0.2133629 +40 0 +41 -0.1009939 +42 -0.04482989 +43 0 +44 0.02212615 +45 0.002558104 +46 0 +47 0.01274277 +48 0.009261312 +49 0 +50 -0.0110988 +51 -0.001115927 +52 0 +53 -0.02196277 +54 -0.001364312 +55 0 +56 -0.02483343 +57 -0.007261821 +58 0 +59 -0.04221746 +60 -0.03310435 + + +Inner cycle number 1: +Max det_pot = 0.004286427 + +Inner cycle number 2: +Max det_pot = 0.002894817 + +Inner cycle number 3: +Max det_pot = 0.002636922 + +Inner cycle number 4: +Max det_pot = 0.002399411 + +Inner cycle number 5: +Max det_pot = 0.002181135 + +Inner cycle number 6: +Max det_pot = 0.001980916 + +Inner cycle number 7: +Max det_pot = 0.001797577 + +Inner cycle number 8: +Max det_pot = 0.001629963 + +Inner cycle number 9: +Max det_pot = 0.001476947 + +Inner cycle number 10: +Max det_pot = 0.001337444 + +Inner cycle number 11: +Max det_pot = 0.001210415 + +Inner cycle number 12: +Max det_pot = 0.001094872 + +Inner cycle number 13: +Max det_pot = 0.0009898826 + +Inner cycle number 14: +Max det_pot = 0.0008945699 + +Inner cycle number 15: +Max det_pot = 0.0008081141 + +Inner cycle number 16: +Max det_pot = 0.0007297513 + +Inner cycle number 17: +Max det_pot = 0.0006587725 + +Inner cycle number 18: +Max det_pot = 0.0005945219 + +Inner cycle number 19: +Max det_pot = 0.0005363943 + +Inner cycle number 20: +Max det_pot = 0.0004838329 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0001596531 +1 -0.0003355449 +2 -0.0001758156 +3 -0.0001707806 +4 -0.0004406462 +5 -0.0002211132 +6 -0.0002088176 +7 -0.000510198 +8 -0.0002290661 +9 -0.0001941923 +10 -0.0003592862 +11 -9.731671e-05 +12 -6.255483e-05 +13 -0.0001751627 +14 6.788955e-05 +15 0.0001049889 +16 9.972127e-06 +17 0.0002827795 +18 0.0003584235 +19 0.0003142302 +20 0.0006979352 +21 0.0008963953 +22 0.001236289 +23 0.001585833 +24 0.001913211 +25 0.002702332 +26 0.003368563 +27 0.004362682 +28 0.007121548 +29 0.00919516 +30 0.01310488 +31 0.02293109 +32 0.02895564 +33 0.0388677 +34 0.05634992 +35 -0.012263 +36 -0.1306203 +37 -0.07627328 +38 -0.01026984 +39 -0.007652115 +40 -0.005034387 +41 -0.001376437 +42 -0.0002163093 +43 0.0009438183 +44 0.0001049997 +45 0.0003260163 +46 0.000547033 +47 0.0002642481 +48 -0.00023316 +49 -0.000730568 +50 -0.0001379132 +51 -0.0007045838 +52 -0.001271255 +53 -0.0001592166 +54 -0.0007833687 +55 -0.001407521 +56 -0.0003688371 +57 -0.001439932 +58 -0.002511027 +59 -0.001244038 +Maximum potential change = 0.00295098 +Maximum charge distribution change = 0.01103043 + +Current early stop count is: 0 + +Starting outer iteration number: 45 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998634 +2 4.00952 +3 0 +4 3.999106 +5 4.014188 +6 0 +7 3.999513 +8 4.018564 +9 0 +10 4.000589 +11 4.016836 +12 0 +13 4.00066 +14 4.016177 +15 0 +16 4.000444 +17 4.017742 +18 0 +19 4.000508 +20 4.023166 +21 0 +22 4.000979 +23 4.016454 +24 0 +25 4.000705 +26 4.016999 +27 0 +28 3.999894 +29 3.986647 +30 0 +31 3.998397 +32 3.904499 +33 0 +34 4.000486 +35 3.236047 +36 0 +37 33.49364 +38 15.02674 +39 28.64 +40 0 +41 13.91221 +42 28.46768 +43 0 +44 13.79408 +45 28.42278 +46 0 +47 13.79745 +48 28.41329 +49 0 +50 13.82727 +51 28.42649 +52 0 +53 13.83221 +54 28.42395 +55 0 +56 13.84108 +57 28.43267 +58 0 +59 13.85245 +60 28.45566 + +Charge difference profile (A^-1): +1 0.000214394 +2 -0.01072116 +3 0 +4 -0.0002489954 +5 -0.01540295 +6 0 +7 -0.0006647031 +8 -0.01976565 +9 0 +10 -0.001731815 +11 -0.01805073 +12 0 +13 -0.001811533 +14 -0.0173782 +15 0 +16 -0.001586895 +17 -0.01895745 +18 0 +19 -0.001659995 +20 -0.02436703 +21 0 +22 -0.002121785 +23 -0.01766914 +24 0 +25 -0.001856207 +26 -0.01820085 +27 0 +28 -0.001037359 +29 0.01213774 +30 0 +31 0.0004514575 +32 0.09429928 +33 0 +34 -0.0016289 +35 0.7627382 +36 0 +37 -5.071065 +38 -1.210435 +39 -0.2146136 +40 0 +41 -0.1018622 +42 -0.04510805 +43 0 +44 0.02221681 +45 0.002611974 +46 0 +47 0.01289994 +48 0.009276061 +49 0 +50 -0.01097267 +51 -0.001099504 +52 0 +53 -0.02186556 +54 -0.001378487 +55 0 +56 -0.02477668 +57 -0.007282683 +58 0 +59 -0.04210232 +60 -0.03309285 + + +Inner cycle number 1: +Max det_pot = 0.003926422 + +Inner cycle number 2: +Max det_pot = 0.002885193 + +Inner cycle number 3: +Max det_pot = 0.00262805 + +Inner cycle number 4: +Max det_pot = 0.00239125 + +Inner cycle number 5: +Max det_pot = 0.002173644 + +Inner cycle number 6: +Max det_pot = 0.001974051 + +Inner cycle number 7: +Max det_pot = 0.001791296 + +Inner cycle number 8: +Max det_pot = 0.001624225 + +Inner cycle number 9: +Max det_pot = 0.001471713 + +Inner cycle number 10: +Max det_pot = 0.001332676 + +Inner cycle number 11: +Max det_pot = 0.001206076 + +Inner cycle number 12: +Max det_pot = 0.001090928 + +Inner cycle number 13: +Max det_pot = 0.0009863003 + +Inner cycle number 14: +Max det_pot = 0.0008913194 + +Inner cycle number 15: +Max det_pot = 0.0008051669 + +Inner cycle number 16: +Max det_pot = 0.000727081 + +Inner cycle number 17: +Max det_pot = 0.0006563548 + +Inner cycle number 18: +Max det_pot = 0.000592334 + +Inner cycle number 19: +Max det_pot = 0.0005344155 + +Inner cycle number 20: +Max det_pot = 0.000482044 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0001804007 +1 -0.0003718113 +2 -0.0001962685 +3 -0.0001903189 +4 -0.0004919387 +5 -0.0002486349 +6 -0.0002339396 +7 -0.0005780529 +8 -0.000261887 +9 -0.000219464 +10 -0.0004261841 +11 -0.0001280355 +12 -8.548272e-05 +13 -0.0002420533 +14 3.927129e-05 +15 8.367759e-05 +16 -6.378912e-05 +17 0.0002540173 +18 0.0003359256 +19 0.0002177943 +20 0.0006692816 +21 0.0008852272 +22 0.0011529 +23 0.001575503 +24 0.001920127 +25 0.002612285 +26 0.003399241 +27 0.004448578 +28 0.007156349 +29 0.009406404 +30 0.01343024 +31 0.02322256 +32 0.02938994 +33 0.03924503 +34 0.05608846 +35 -0.01339938 +36 -0.1332659 +37 -0.07786787 +38 -0.01061297 +39 -0.007893884 +40 -0.005174799 +41 -0.001415789 +42 -0.0002261874 +43 0.0009634138 +44 0.0001100563 +45 0.0003362892 +46 0.0005625221 +47 0.0002701362 +48 -0.0002347555 +49 -0.0007396471 +50 -0.0001421732 +51 -0.0007172809 +52 -0.001292389 +53 -0.0001654294 +54 -0.0007991876 +55 -0.001432946 +56 -0.000380329 +57 -0.001468784 +58 -0.002557239 +59 -0.001274897 +Maximum potential change = 0.002940731 +Maximum charge distribution change = 0.01715331 + +Current early stop count is: 0 + +Starting outer iteration number: 46 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998629 +2 4.006279 +3 0 +4 3.999107 +5 4.009089 +6 0 +7 3.999517 +8 4.011434 +9 0 +10 4.000599 +11 4.009601 +12 0 +13 4.000671 +14 4.008485 +15 0 +16 4.000454 +17 4.008522 +18 0 +19 4.000522 +20 4.010069 +21 0 +22 4.001 +23 4.002791 +24 0 +25 4.000728 +26 3.997719 +27 0 +28 3.99992 +29 3.96792 +30 0 +31 3.998487 +32 3.88043 +33 0 +34 4.000689 +35 3.214402 +36 0 +37 33.49116 +38 15.02291 +39 28.6406 +40 0 +41 13.91302 +42 28.46793 +43 0 +44 13.79381 +45 28.42265 +46 0 +47 13.79723 +48 28.41326 +49 0 +50 13.82708 +51 28.42645 +52 0 +53 13.8321 +54 28.42396 +55 0 +56 13.84099 +57 28.43268 +58 0 +59 13.85232 +60 28.45565 + +Charge difference profile (A^-1): +1 0.0002192529 +2 -0.007480269 +3 0 +4 -0.0002502096 +5 -0.01030415 +6 0 +7 -0.0006682991 +8 -0.01263565 +9 0 +10 -0.001741484 +11 -0.01081648 +12 0 +13 -0.00182245 +14 -0.00968658 +15 0 +16 -0.001597031 +17 -0.009737548 +18 0 +19 -0.001674015 +20 -0.01127072 +21 0 +22 -0.002142846 +23 -0.004006016 +24 0 +25 -0.001879839 +26 0.001079455 +27 0 +28 -0.00106318 +29 0.03086522 +30 0 +31 0.0003618057 +32 0.1183688 +33 0 +34 -0.001832186 +35 0.784383 +36 0 +37 -5.06859 +38 -1.206609 +39 -0.2152092 +40 0 +41 -0.1026734 +42 -0.04535539 +43 0 +44 0.022489 +45 0.002743663 +46 0 +47 0.01312077 +48 0.00930854 +49 0 +50 -0.0107759 +51 -0.001057346 +52 0 +53 -0.0217489 +54 -0.001386142 +55 0 +56 -0.02469281 +57 -0.007295029 +58 0 +59 -0.04197412 +60 -0.03307744 + + +Inner cycle number 1: +Max det_pot = 0.003682519 + +Inner cycle number 2: +Max det_pot = 0.002874673 + +Inner cycle number 3: +Max det_pot = 0.002618351 + +Inner cycle number 4: +Max det_pot = 0.002382329 + +Inner cycle number 5: +Max det_pot = 0.002165453 + +Inner cycle number 6: +Max det_pot = 0.001966545 + +Inner cycle number 7: +Max det_pot = 0.00178443 + +Inner cycle number 8: +Max det_pot = 0.001617953 + +Inner cycle number 9: +Max det_pot = 0.001465991 + +Inner cycle number 10: +Max det_pot = 0.001327463 + +Inner cycle number 11: +Max det_pot = 0.001201332 + +Inner cycle number 12: +Max det_pot = 0.001086615 + +Inner cycle number 13: +Max det_pot = 0.0009823835 + +Inner cycle number 14: +Max det_pot = 0.0008877653 + +Inner cycle number 15: +Max det_pot = 0.0008019444 + +Inner cycle number 16: +Max det_pot = 0.0007241613 + +Inner cycle number 17: +Max det_pot = 0.0006537111 + +Inner cycle number 18: +Max det_pot = 0.0005899417 + +Inner cycle number 19: +Max det_pot = 0.0005322518 + +Inner cycle number 20: +Max det_pot = 0.000480088 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0002003707 +1 -0.0003897712 +2 -0.0002159692 +3 -0.0002096016 +4 -0.0005141514 +5 -0.0002747686 +6 -0.0002586571 +7 -0.0006051807 +8 -0.0002925987 +9 -0.0002444729 +10 -0.0004517942 +11 -0.0001566556 +12 -0.0001081202 +13 -0.0002650642 +14 1.283667e-05 +15 6.281595e-05 +16 -8.498458e-05 +17 0.0002277672 +18 0.0003142643 +19 0.0001962459 +20 0.0006445635 +21 0.0008747 +22 0.001147605 +23 0.00156915 +24 0.001928512 +25 0.00263321 +26 0.003436956 +27 0.00453644 +28 0.007300138 +29 0.009625437 +30 0.01375695 +31 0.02365004 +32 0.02982125 +33 0.039601 +34 0.05595827 +35 -0.01444893 +36 -0.1359014 +37 -0.07945606 +38 -0.01095985 +39 -0.008138112 +40 -0.005316371 +41 -0.001455525 +42 -0.0002361819 +43 0.0009831616 +44 0.0001152701 +45 0.0003467594 +46 0.0005782487 +47 0.0002760561 +48 -0.0002361519 +49 -0.00074836 +50 -0.000146439 +51 -0.0007298259 +52 -0.001313213 +53 -0.0001717179 +54 -0.0008149119 +55 -0.001458106 +56 -0.0003919195 +57 -0.001497495 +58 -0.00260307 +59 -0.001305831 +Maximum potential change = 0.002929522 +Maximum charge distribution change = 0.02674389 + +Current early stop count is: 0 + +Starting outer iteration number: 47 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998625 +2 4.010408 +3 0 +4 3.999107 +5 4.015817 +6 0 +7 3.999519 +8 4.021067 +9 0 +10 4.000599 +11 4.019428 +12 0 +13 4.000672 +14 4.01893 +15 0 +16 4.00046 +17 4.021115 +18 0 +19 4.000527 +20 4.02824 +21 0 +22 4.001004 +23 4.021824 +24 0 +25 4.000729 +26 4.024865 +27 0 +28 3.99994 +29 3.994319 +30 0 +31 3.99857 +32 3.914804 +33 0 +34 4.000866 +35 3.244278 +36 0 +37 33.48998 +38 15.02115 +39 28.64207 +40 0 +41 13.9139 +42 28.46822 +43 0 +44 13.79379 +45 28.42262 +46 0 +47 13.79709 +48 28.41325 +49 0 +50 13.82697 +51 28.42644 +52 0 +53 13.832 +54 28.42397 +55 0 +56 13.84094 +57 28.43271 +58 0 +59 13.85221 +60 28.45564 + +Charge difference profile (A^-1): +1 0.0002232705 +2 -0.01160963 +3 0 +4 -0.0002502193 +5 -0.01703228 +6 0 +7 -0.000670465 +8 -0.02226854 +9 0 +10 -0.00174162 +11 -0.02064287 +12 0 +13 -0.001823899 +14 -0.02013164 +15 0 +16 -0.001603022 +17 -0.02232995 +18 0 +19 -0.001679114 +20 -0.02944186 +21 0 +22 -0.002146691 +23 -0.02303943 +24 0 +25 -0.00188038 +26 -0.02606609 +27 0 +28 -0.001083282 +29 0.004465725 +30 0 +31 0.0002786929 +32 0.08399423 +33 0 +34 -0.002008757 +35 0.7545068 +36 0 +37 -5.067408 +38 -1.204848 +39 -0.2166827 +40 0 +41 -0.1035569 +42 -0.04564623 +43 0 +44 0.02250932 +45 0.002766351 +46 0 +47 0.01325988 +48 0.009318696 +49 0 +50 -0.01066982 +51 -0.001048609 +52 0 +53 -0.02165084 +54 -0.00139981 +55 0 +56 -0.02463911 +57 -0.007316473 +58 0 +59 -0.04185975 +60 -0.03306533 + + +Inner cycle number 1: +Max det_pot = 0.003308317 + +Inner cycle number 2: +Max det_pot = 0.002865599 + +Inner cycle number 3: +Max det_pot = 0.002609988 + +Inner cycle number 4: +Max det_pot = 0.002374638 + +Inner cycle number 5: +Max det_pot = 0.002158394 + +Inner cycle number 6: +Max det_pot = 0.001960077 + +Inner cycle number 7: +Max det_pot = 0.001778513 + +Inner cycle number 8: +Max det_pot = 0.001612549 + +Inner cycle number 9: +Max det_pot = 0.001461063 + +Inner cycle number 10: +Max det_pot = 0.001322973 + +Inner cycle number 11: +Max det_pot = 0.001197247 + +Inner cycle number 12: +Max det_pot = 0.001082902 + +Inner cycle number 13: +Max det_pot = 0.0009790117 + +Inner cycle number 14: +Max det_pot = 0.0008847059 + +Inner cycle number 15: +Max det_pot = 0.0007991708 + +Inner cycle number 16: +Max det_pot = 0.0007216485 + +Inner cycle number 17: +Max det_pot = 0.000651436 + +Inner cycle number 18: +Max det_pot = 0.000587883 + +Inner cycle number 19: +Max det_pot = 0.0005303899 + +Inner cycle number 20: +Max det_pot = 0.000478405 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0002229154 +1 -0.0004301508 +2 -0.0002383318 +3 -0.0002314976 +4 -0.0005724578 +5 -0.000304939 +6 -0.0002870878 +7 -0.0006838406 +8 -0.0003287314 +9 -0.0002734757 +10 -0.0005300301 +11 -0.0001908813 +12 -0.000134983 +13 -0.0003440485 +14 -1.968307e-05 +15 3.697203e-05 +16 -0.0001736765 +17 0.0001939586 +18 0.0002857499 +19 7.766693e-05 +20 0.000609611 +21 0.0008566051 +22 0.001040426 +23 0.001551473 +24 0.001926954 +25 0.002509601 +26 0.003459938 +27 0.004614643 +28 0.007303352 +29 0.00982843 +30 0.01406987 +31 0.02388618 +32 0.03021538 +33 0.03991974 +34 0.05560543 +35 -0.0156363 +36 -0.1385283 +37 -0.08104109 +38 -0.0113112 +39 -0.008385214 +40 -0.005459232 +41 -0.001495687 +42 -0.0002465283 +43 0.00100263 +44 0.0001205489 +45 0.0003573097 +46 0.0005940706 +47 0.0002819896 +48 -0.0002374377 +49 -0.0007568651 +50 -0.0001507375 +51 -0.0007422504 +52 -0.001333763 +53 -0.0001780857 +54 -0.0008305712 +55 -0.001483057 +56 -0.0004036149 +57 -0.001526081 +58 -0.002648548 +59 -0.001336843 +Maximum potential change = 0.002919868 +Maximum charge distribution change = 0.03819395 + +Current early stop count is: 0 + +Starting outer iteration number: 48 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998623 +2 4.004593 +3 0 +4 3.999111 +5 4.006608 +6 0 +7 3.999523 +8 4.008126 +9 0 +10 4.000612 +11 4.006279 +12 0 +13 4.000686 +14 4.004954 +15 0 +16 4.000471 +17 4.004345 +18 0 +19 4.000542 +20 4.004334 +21 0 +22 4.001028 +23 3.996856 +24 0 +25 4.000756 +26 3.989546 +27 0 +28 3.999965 +29 3.960017 +30 0 +31 3.99866 +32 3.870568 +33 0 +34 4.001064 +35 3.204816 +36 0 +37 33.48784 +38 15.01728 +39 28.64263 +40 0 +41 13.91469 +42 28.46847 +43 0 +44 13.79336 +45 28.42244 +46 0 +47 13.79671 +48 28.41319 +49 0 +50 13.82657 +51 28.42635 +52 0 +53 13.83168 +54 28.42394 +55 0 +56 13.84065 +57 28.43268 +58 0 +59 13.85189 +60 28.45559 + +Charge difference profile (A^-1): +1 0.0002248755 +2 -0.005794541 +3 0 +4 -0.0002534136 +5 -0.007823375 +6 0 +7 -0.0006748971 +8 -0.009327731 +9 0 +10 -0.001754584 +11 -0.007493661 +12 0 +13 -0.001837728 +14 -0.006155119 +15 0 +16 -0.001613388 +17 -0.005560375 +18 0 +19 -0.001693729 +20 -0.005535253 +21 0 +22 -0.002170651 +23 0.001928863 +24 0 +25 -0.001907921 +26 0.009252936 +27 0 +28 -0.001107648 +29 0.0387679 +30 0 +31 0.0001884504 +32 0.1282305 +33 0 +34 -0.002206411 +35 0.7939687 +36 0 +37 -5.065267 +38 -1.20098 +39 -0.2172429 +40 0 +41 -0.1043431 +42 -0.04590148 +43 0 +44 0.02294186 +45 0.002944136 +46 0 +47 0.01364083 +48 0.009377661 +49 0 +50 -0.01026389 +51 -0.0009629185 +52 0 +53 -0.02133227 +54 -0.001371507 +55 0 +56 -0.02434514 +57 -0.007289658 +58 0 +59 -0.04154116 +60 -0.03301729 + + +Inner cycle number 1: +Max det_pot = 0.003319685 + +Inner cycle number 2: +Max det_pot = 0.002855237 + +Inner cycle number 3: +Max det_pot = 0.002600436 + +Inner cycle number 4: +Max det_pot = 0.002365852 + +Inner cycle number 5: +Max det_pot = 0.002150329 + +Inner cycle number 6: +Max det_pot = 0.001952687 + +Inner cycle number 7: +Max det_pot = 0.001771753 + +Inner cycle number 8: +Max det_pot = 0.001606374 + +Inner cycle number 9: +Max det_pot = 0.00145543 + +Inner cycle number 10: +Max det_pot = 0.001317842 + +Inner cycle number 11: +Max det_pot = 0.001192577 + +Inner cycle number 12: +Max det_pot = 0.001078657 + +Inner cycle number 13: +Max det_pot = 0.0009751568 + +Inner cycle number 14: +Max det_pot = 0.0008812081 + +Inner cycle number 15: +Max det_pot = 0.0007959995 + +Inner cycle number 16: +Max det_pot = 0.0007187752 + +Inner cycle number 17: +Max det_pot = 0.0006488345 + +Inner cycle number 18: +Max det_pot = 0.0005855289 + +Inner cycle number 19: +Max det_pot = 0.0005282608 + +Inner cycle number 20: +Max det_pot = 0.0004764803 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0002431586 +1 -0.0004380021 +2 -0.0002584159 +3 -0.0002518277 +4 -0.0005789595 +5 -0.0003313976 +6 -0.0003132758 +7 -0.0006895586 +8 -0.0003596363 +9 -0.0003003127 +10 -0.0005341685 +11 -0.000219837 +12 -0.0001595452 +13 -0.0003442868 +14 -4.661663e-05 +15 1.395938e-05 +16 -0.0001678892 +17 0.0001667874 +18 0.0002613715 +19 9.40837e-05 +20 0.000584259 +21 0.0008426756 +22 0.001074272 +23 0.00154388 +24 0.001931683 +25 0.002586424 +26 0.00349845 +27 0.0046997 +28 0.007502733 +29 0.01004809 +30 0.01438996 +31 0.02437249 +32 0.03061926 +33 0.04022506 +34 0.05550952 +35 -0.01665732 +36 -0.1411451 +37 -0.08261963 +38 -0.01166619 +39 -0.008634705 +40 -0.005603217 +41 -0.001536241 +42 -0.0002568622 +43 0.001022517 +44 0.0001260237 +45 0.0003682046 +46 0.0006103855 +47 0.000287979 +48 -0.0002383475 +49 -0.000764674 +50 -0.0001550028 +51 -0.0007543464 +52 -0.00135369 +53 -0.0001844962 +54 -0.0008459557 +55 -0.001507415 +56 -0.0004153732 +57 -0.001554362 +58 -0.002693351 +59 -0.001367899 +Maximum potential change = 0.002908831 +Maximum charge distribution change = 0.04915143 + +Current early stop count is: 0 + +Starting outer iteration number: 49 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998618 +2 4.009359 +3 0 +4 3.999106 +5 4.014328 +6 0 +7 3.999519 +8 4.019135 +9 0 +10 4.000603 +11 4.017496 +12 0 +13 4.000678 +14 4.01688 +15 0 +16 4.000466 +17 4.018715 +18 0 +19 4.000534 +20 4.025011 +21 0 +22 4.001015 +23 4.018498 +24 0 +25 4.000737 +26 4.020353 +27 0 +28 3.999967 +29 3.989986 +30 0 +31 3.998725 +32 3.909533 +33 0 +34 4.001209 +35 3.238754 +36 0 +37 33.49224 +38 15.0198 +39 28.64599 +40 0 +41 13.9161 +42 28.46902 +43 0 +44 13.79355 +45 28.42249 +46 0 +47 13.79662 +48 28.41319 +49 0 +50 13.82624 +51 28.4263 +52 0 +53 13.83122 +54 28.42389 +55 0 +56 13.84012 +57 28.43261 +58 0 +59 13.85127 +60 28.45549 + +Charge difference profile (A^-1): +1 0.0002305136 +2 -0.01056032 +3 0 +4 -0.0002488844 +5 -0.01554327 +6 0 +7 -0.0006705327 +8 -0.020336 +9 0 +10 -0.001745999 +11 -0.01871138 +12 0 +13 -0.001829831 +14 -0.0180815 +15 0 +16 -0.001609372 +17 -0.01993012 +18 0 +19 -0.001685833 +20 -0.02621237 +21 0 +22 -0.002158219 +23 -0.01971279 +24 0 +25 -0.001889111 +26 -0.02155389 +27 0 +28 -0.001109485 +29 0.008798534 +30 0 +31 0.0001233205 +32 0.0892652 +33 0 +34 -0.002351736 +35 0.7600306 +36 0 +37 -5.069671 +38 -1.203503 +39 -0.2206042 +40 0 +41 -0.1057572 +42 -0.04644537 +43 0 +44 0.02275171 +45 0.00290318 +46 0 +47 0.01373145 +48 0.009377635 +49 0 +50 -0.009936487 +51 -0.0009140372 +52 0 +53 -0.02087178 +54 -0.001324289 +55 0 +56 -0.02382144 +57 -0.00722535 +58 0 +59 -0.04091847 +60 -0.03292182 + + +Inner cycle number 1: +Max det_pot = 0.003211291 + +Inner cycle number 2: +Max det_pot = 0.002849668 + +Inner cycle number 3: +Max det_pot = 0.002595305 + +Inner cycle number 4: +Max det_pot = 0.002361135 + +Inner cycle number 5: +Max det_pot = 0.002146 + +Inner cycle number 6: +Max det_pot = 0.001948722 + +Inner cycle number 7: +Max det_pot = 0.001768127 + +Inner cycle number 8: +Max det_pot = 0.001603063 + +Inner cycle number 9: +Max det_pot = 0.00145241 + +Inner cycle number 10: +Max det_pot = 0.001315091 + +Inner cycle number 11: +Max det_pot = 0.001190075 + +Inner cycle number 12: +Max det_pot = 0.001076383 + +Inner cycle number 13: +Max det_pot = 0.0009730918 + +Inner cycle number 14: +Max det_pot = 0.0008793347 + +Inner cycle number 15: +Max det_pot = 0.0007943012 + +Inner cycle number 16: +Max det_pot = 0.0007172367 + +Inner cycle number 17: +Max det_pot = 0.0006474416 + +Inner cycle number 18: +Max det_pot = 0.0005842687 + +Inner cycle number 19: +Max det_pot = 0.0005271212 + +Inner cycle number 20: +Max det_pot = 0.0004754502 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0002656002 +1 -0.0004735499 +2 -0.0002808242 +3 -0.0002743777 +4 -0.0006298504 +5 -0.0003614217 +6 -0.0003426389 +7 -0.0007583287 +8 -0.0003953903 +9 -0.0003305492 +10 -0.0006026084 +11 -0.0002538186 +12 -0.0001877147 +13 -0.0004129237 +14 -7.900514e-05 +15 -1.334407e-05 +16 -0.0002444927 +17 0.0001328423 +18 0.0002310518 +19 -7.578973e-06 +20 0.0005496476 +21 0.0008222057 +22 0.0009842691 +23 0.001526053 +24 0.001927784 +25 0.00248781 +26 0.003523459 +27 0.004776447 +28 0.00753125 +29 0.01025247 +30 0.0146975 +31 0.0246277 +32 0.03098707 +33 0.04049604 +34 0.05514926 +35 -0.01784392 +36 -0.1437571 +37 -0.08420126 +38 -0.01202707 +39 -0.008888206 +40 -0.005749344 +41 -0.001577423 +42 -0.0002678308 +43 0.001041761 +44 0.000131509 +45 0.000379099 +46 0.0006266889 +47 0.0002939749 +48 -0.0002389951 +49 -0.000771965 +50 -0.000159267 +51 -0.0007660379 +52 -0.001372809 +53 -0.000190934 +54 -0.0008608975 +55 -0.001530861 +56 -0.0004271642 +57 -0.001582101 +58 -0.002737038 +59 -0.001398957 +Maximum potential change = 0.002902915 +Maximum charge distribution change = 0.04329479 + +Current early stop count is: 0 + +Starting outer iteration number: 50 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998621 +2 4.004315 +3 0 +4 3.999112 +5 4.006313 +6 0 +7 3.999524 +8 4.007841 +9 0 +10 4.000616 +11 4.006008 +12 0 +13 4.000691 +14 4.004674 +15 0 +16 4.000475 +17 4.004068 +18 0 +19 4.000545 +20 4.004083 +21 0 +22 4.001033 +23 3.996623 +24 0 +25 4.000757 +26 3.989365 +27 0 +28 3.999983 +29 3.959913 +30 0 +31 3.998808 +32 3.87072 +33 0 +34 4.001387 +35 3.204088 +36 0 +37 33.48465 +38 15.01262 +39 28.64497 +40 0 +41 13.91659 +42 28.46907 +43 0 +44 13.79351 +45 28.4224 +46 0 +47 13.79683 +48 28.41322 +49 0 +50 13.82677 +51 28.42639 +52 0 +53 13.83196 +54 28.42404 +55 0 +56 13.84098 +57 28.43279 +58 0 +59 13.85208 +60 28.45563 + +Charge difference profile (A^-1): +1 0.000227103 +2 -0.005516479 +3 0 +4 -0.0002547733 +5 -0.007528373 +6 0 +7 -0.0006761029 +8 -0.009042487 +9 0 +10 -0.001758657 +11 -0.007223599 +12 0 +13 -0.00184277 +14 -0.005875537 +15 0 +16 -0.001618121 +17 -0.005283071 +18 0 +19 -0.001696601 +20 -0.005284608 +21 0 +22 -0.002176124 +23 0.002161517 +24 0 +25 -0.001908384 +26 0.009433986 +27 0 +28 -0.001126209 +29 0.03887187 +30 0 +31 4.056244e-05 +32 0.128079 +33 0 +34 -0.002530327 +35 0.794697 +36 0 +37 -5.062084 +38 -1.196322 +39 -0.2195859 +40 0 +41 -0.1062384 +42 -0.04650312 +43 0 +44 0.02279076 +45 0.002990117 +46 0 +47 0.01351701 +48 0.009350006 +49 0 +50 -0.01046859 +51 -0.001001539 +52 0 +53 -0.02161205 +54 -0.001470577 +55 0 +56 -0.02468109 +57 -0.007399662 +58 0 +59 -0.04173223 +60 -0.03305515 + + +Inner cycle number 1: +Max det_pot = 0.003258681 + +Inner cycle number 2: +Max det_pot = 0.00283615 + +Inner cycle number 3: +Max det_pot = 0.002582846 + +Inner cycle number 4: +Max det_pot = 0.002349677 + +Inner cycle number 5: +Max det_pot = 0.002135484 + +Inner cycle number 6: +Max det_pot = 0.001939087 + +Inner cycle number 7: +Max det_pot = 0.001759314 + +Inner cycle number 8: +Max det_pot = 0.001595013 + +Inner cycle number 9: +Max det_pot = 0.001445069 + +Inner cycle number 10: +Max det_pot = 0.001308404 + +Inner cycle number 11: +Max det_pot = 0.00118399 + +Inner cycle number 12: +Max det_pot = 0.001070852 + +Inner cycle number 13: +Max det_pot = 0.000968069 + +Inner cycle number 14: +Max det_pot = 0.0008747774 + +Inner cycle number 15: +Max det_pot = 0.0007901695 + +Inner cycle number 16: +Max det_pot = 0.0007134936 + +Inner cycle number 17: +Max det_pot = 0.0006440526 + +Inner cycle number 18: +Max det_pot = 0.0005812021 + +Inner cycle number 19: +Max det_pot = 0.0005243478 + +Inner cycle number 20: +Max det_pot = 0.0004729432 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0002857905 +1 -0.0004804787 +2 -0.0003010068 +3 -0.0002953335 +4 -0.0006349971 +5 -0.0003878504 +6 -0.0003697099 +7 -0.0007624752 +8 -0.0004261248 +9 -0.0003585389 +10 -0.0006053414 +11 -0.0002827388 +12 -0.0002135062 +13 -0.0004117549 +14 -0.0001060241 +15 -3.774945e-05 +16 -0.0002373118 +17 0.0001052947 +18 0.0002049379 +19 1.079614e-05 +20 0.0005242271 +21 0.0008060236 +22 0.00101974 +23 0.001517933 +24 0.001930282 +25 0.002567915 +26 0.003563303 +27 0.004860186 +28 0.007734561 +29 0.01047244 +30 0.01501196 +31 0.02510515 +32 0.03136311 +33 0.04075478 +34 0.05501716 +35 -0.01888102 +36 -0.1463554 +37 -0.08577099 +38 -0.01239017 +39 -0.0091431 +40 -0.005896031 +41 -0.00161883 +42 -0.0002789987 +43 0.001060832 +44 0.00013712 +45 0.0003898313 +46 0.0006425426 +47 0.0002999569 +48 -0.0002400687 +49 -0.0007800943 +50 -0.0001636389 +51 -0.0007783466 +52 -0.001393054 +53 -0.0001975582 +54 -0.0008765952 +55 -0.001555632 +56 -0.0004391841 +57 -0.001610562 +58 -0.00278194 +59 -0.001430209 +Maximum potential change = 0.002888525 +Maximum charge distribution change = 0.04312647 + +Current early stop count is: 0 + +Starting outer iteration number: 51 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998616 +2 4.008303 +3 0 +4 3.999106 +5 4.012807 +6 0 +7 3.999518 +8 4.017133 +9 0 +10 4.000605 +11 4.015486 +12 0 +13 4.000681 +14 4.014749 +15 0 +16 4.000467 +17 4.016216 +18 0 +19 4.000532 +20 4.021605 +21 0 +22 4.001015 +23 4.014976 +24 0 +25 4.000732 +26 4.015531 +27 0 +28 3.999977 +29 3.98537 +30 0 +31 3.998865 +32 3.903865 +33 0 +34 4.001517 +35 3.232863 +36 0 +37 33.48305 +38 15.01072 +39 28.64631 +40 0 +41 13.91741 +42 28.46935 +43 0 +44 13.7935 +45 28.42238 +46 0 +47 13.7967 +48 28.41321 +49 0 +50 13.8267 +51 28.42639 +52 0 +53 13.83191 +54 28.42406 +55 0 +56 13.84099 +57 28.43282 +58 0 +59 13.85204 +60 28.45562 + +Charge difference profile (A^-1): +1 0.0002322344 +2 -0.009503932 +3 0 +4 -0.0002491054 +5 -0.01402178 +6 0 +7 -0.000669346 +8 -0.01833439 +9 0 +10 -0.001748034 +11 -0.01670152 +12 0 +13 -0.001832305 +14 -0.01595078 +15 0 +16 -0.001609929 +17 -0.01743084 +18 0 +19 -0.001683578 +20 -0.02280655 +21 0 +22 -0.002158359 +23 -0.01619091 +24 0 +25 -0.001883595 +26 -0.01673195 +27 0 +28 -0.001119758 +29 0.0134147 +30 0 +31 -1.691389e-05 +32 0.0949337 +33 0 +34 -0.002659605 +35 0.7659217 +36 0 +37 -5.060484 +38 -1.194415 +39 -0.2209194 +40 0 +41 -0.1070589 +42 -0.04677519 +43 0 +44 0.02280327 +45 0.003006064 +46 0 +47 0.0136478 +48 0.009358949 +49 0 +50 -0.01039671 +51 -0.0009986233 +52 0 +53 -0.02156154 +54 -0.001490438 +55 0 +56 -0.02468924 +57 -0.007430394 +58 0 +59 -0.04168898 +60 -0.03305279 + + +Inner cycle number 1: +Max det_pot = 0.003171551 + +Inner cycle number 2: +Max det_pot = 0.002826982 + +Inner cycle number 3: +Max det_pot = 0.002574399 + +Inner cycle number 4: +Max det_pot = 0.002341911 + +Inner cycle number 5: +Max det_pot = 0.002128358 + +Inner cycle number 6: +Max det_pot = 0.00193256 + +Inner cycle number 7: +Max det_pot = 0.001753345 + +Inner cycle number 8: +Max det_pot = 0.001589563 + +Inner cycle number 9: +Max det_pot = 0.001440098 + +Inner cycle number 10: +Max det_pot = 0.001303877 + +Inner cycle number 11: +Max det_pot = 0.001179871 + +Inner cycle number 12: +Max det_pot = 0.001067109 + +Inner cycle number 13: +Max det_pot = 0.0009646704 + +Inner cycle number 14: +Max det_pot = 0.0008716942 + +Inner cycle number 15: +Max det_pot = 0.0007873745 + +Inner cycle number 16: +Max det_pot = 0.0007109616 + +Inner cycle number 17: +Max det_pot = 0.0006417604 + +Inner cycle number 18: +Max det_pot = 0.0005791281 + +Inner cycle number 19: +Max det_pot = 0.0005224723 + +Inner cycle number 20: +Max det_pot = 0.0004712479 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0003075702 +1 -0.0005109009 +2 -0.0003229221 +3 -0.0003179241 +4 -0.0006779625 +5 -0.0004169683 +6 -0.0003991366 +7 -0.0008204679 +8 -0.0004605666 +9 -0.0003890583 +10 -0.0006630451 +11 -0.0003155198 +12 -0.0002419924 +13 -0.0004690518 +14 -0.0001372375 +15 -6.53831e-05 +16 -0.0003005853 +17 7.252778e-05 +18 0.0001743298 +19 -7.196753e-05 +20 0.0004916194 +21 0.0007848829 +22 0.0009490429 +23 0.001501876 +24 0.001926259 +25 0.002497537 +26 0.003592687 +27 0.004937783 +28 0.007791325 +29 0.01068017 +30 0.01531622 +31 0.02538305 +32 0.03170795 +33 0.04098318 +34 0.0546565 +35 -0.02005976 +36 -0.1489453 +37 -0.08733791 +38 -0.01275763 +39 -0.009400801 +40 -0.006043971 +41 -0.001660669 +42 -0.0002905088 +43 0.001079652 +44 0.0001427908 +45 0.0004006694 +46 0.0006585481 +47 0.0003059573 +48 -0.0002410014 +49 -0.0007879602 +50 -0.0001680347 +51 -0.0007905039 +52 -0.001412973 +53 -0.0002042517 +54 -0.0008922007 +55 -0.00158015 +56 -0.0004512987 +57 -0.001638882 +58 -0.002826465 +59 -0.001461527 +Maximum potential change = 0.002878781 +Maximum charge distribution change = 0.03682813 + +Current early stop count is: 0 + +Starting outer iteration number: 52 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998629 +2 4.00401 +3 0 +4 3.99912 +5 4.00597 +6 0 +7 3.999531 +8 4.007482 +9 0 +10 4.000624 +11 4.005662 +12 0 +13 4.000699 +14 4.004313 +15 0 +16 4.000482 +17 4.003692 +18 0 +19 4.000547 +20 4.003684 +21 0 +22 4.001036 +23 3.996234 +24 0 +25 4.000753 +26 3.988954 +27 0 +28 3.999998 +29 3.959603 +30 0 +31 3.998953 +32 3.870596 +33 0 +34 4.001688 +35 3.203082 +36 0 +37 33.48148 +38 15.00824 +39 28.6474 +40 0 +41 13.91821 +42 28.46962 +43 0 +44 13.79328 +45 28.42229 +46 0 +47 13.79645 +48 28.41318 +49 0 +50 13.82645 +51 28.42634 +52 0 +53 13.83173 +54 28.42406 +55 0 +56 13.84086 +57 28.43282 +58 0 +59 13.85188 +60 28.4556 + +Charge difference profile (A^-1): +1 0.000219528 +2 -0.005211364 +3 0 +4 -0.0002629566 +5 -0.007184646 +6 0 +7 -0.0006821947 +8 -0.008683127 +9 0 +10 -0.001766382 +11 -0.006876672 +12 0 +13 -0.001850831 +14 -0.005514548 +15 0 +16 -0.001624628 +17 -0.004907411 +18 0 +19 -0.001698941 +20 -0.004885352 +21 0 +22 -0.002178927 +23 0.002551129 +24 0 +25 -0.00190427 +26 0.009844231 +27 0 +28 -0.001140496 +29 0.03918229 +30 0 +31 -0.0001048505 +32 0.1282029 +33 0 +34 -0.002831056 +35 0.7957033 +36 0 +37 -5.05891 +38 -1.191936 +39 -0.2220137 +40 0 +41 -0.1078576 +42 -0.0470542 +43 0 +44 0.023019 +45 0.003097884 +46 0 +47 0.0138963 +48 0.009390487 +49 0 +50 -0.01014753 +51 -0.0009505074 +52 0 +53 -0.0213797 +54 -0.001485804 +55 0 +56 -0.02455435 +57 -0.007432238 +58 0 +59 -0.04153158 +60 -0.03303005 + + +Inner cycle number 1: +Max det_pot = 0.003215611 + +Inner cycle number 2: +Max det_pot = 0.0028173 + +Inner cycle number 3: +Max det_pot = 0.002565477 + +Inner cycle number 4: +Max det_pot = 0.002333708 + +Inner cycle number 5: +Max det_pot = 0.00212083 + +Inner cycle number 6: +Max det_pot = 0.001925663 + +Inner cycle number 7: +Max det_pot = 0.001747037 + +Inner cycle number 8: +Max det_pot = 0.001583803 + +Inner cycle number 9: +Max det_pot = 0.001434845 + +Inner cycle number 10: +Max det_pot = 0.001299092 + +Inner cycle number 11: +Max det_pot = 0.001175518 + +Inner cycle number 12: +Max det_pot = 0.001063152 + +Inner cycle number 13: +Max det_pot = 0.0009610776 + +Inner cycle number 14: +Max det_pot = 0.0008684345 + +Inner cycle number 15: +Max det_pot = 0.0007844194 + +Inner cycle number 16: +Max det_pot = 0.0007082846 + +Inner cycle number 17: +Max det_pot = 0.0006393368 + +Inner cycle number 18: +Max det_pot = 0.0005769352 + +Inner cycle number 19: +Max det_pot = 0.000520489 + +Inner cycle number 20: +Max det_pot = 0.0004694552 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0003272713 +1 -0.0005172035 +2 -0.0003427591 +3 -0.000338999 +4 -0.0006822582 +5 -0.0004427508 +6 -0.0004263642 +7 -0.0008236738 +8 -0.0004903858 +9 -0.0004173934 +10 -0.000665003 +11 -0.0003436395 +12 -0.0002681753 +13 -0.0004671424 +14 -0.0001635011 +15 -9.023043e-05 +16 -0.0002927749 +17 4.567868e-05 +18 0.0001477616 +19 -5.264901e-05 +20 0.0004674648 +21 0.000767906 +22 0.000985104 +23 0.001494802 +24 0.001928418 +25 0.002579532 +26 0.003635722 +27 0.005022164 +28 0.007996998 +29 0.01090193 +30 0.01562673 +31 0.02584929 +32 0.0320589 +33 0.04120003 +34 0.05448855 +35 -0.02111309 +36 -0.1515259 +37 -0.08890046 +38 -0.01312906 +39 -0.009661068 +40 -0.006193079 +41 -0.001702932 +42 -0.0003021914 +43 0.001098549 +44 0.0001485865 +45 0.0004117117 +46 0.0006748369 +47 0.0003119925 +48 -0.0002416934 +49 -0.0007953794 +50 -0.0001724242 +51 -0.0008024548 +52 -0.001432485 +53 -0.0002110032 +54 -0.0009076638 +55 -0.001604324 +56 -0.0004634948 +57 -0.001667033 +58 -0.002870571 +59 -0.001492902 +Maximum potential change = 0.002868483 +Maximum charge distribution change = 0.03696576 + +Current early stop count is: 0 + +Starting outer iteration number: 53 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99863 +2 4.007009 +3 0 +4 3.99912 +5 4.01088 +6 0 +7 3.999528 +8 4.014531 +9 0 +10 4.000618 +11 4.012857 +12 0 +13 4.000693 +14 4.011963 +15 0 +16 4.000477 +17 4.012924 +18 0 +19 4.000537 +20 4.017028 +21 0 +22 4.001021 +23 4.010217 +24 0 +25 4.000731 +26 4.008919 +27 0 +28 3.999992 +29 3.979043 +30 0 +31 3.999013 +32 3.895949 +33 0 +34 4.001811 +35 3.224965 +36 0 +37 33.48087 +38 15.00716 +39 28.64908 +40 0 +41 13.91907 +42 28.46993 +43 0 +44 13.79325 +45 28.42228 +46 0 +47 13.79626 +48 28.41316 +49 0 +50 13.82627 +51 28.42632 +52 0 +53 13.83156 +54 28.42406 +55 0 +56 13.84074 +57 28.43283 +58 0 +59 13.85173 +60 28.45558 + +Charge difference profile (A^-1): +1 0.0002180987 +2 -0.008210582 +3 0 +4 -0.0002626842 +5 -0.01209464 +6 0 +7 -0.0006799648 +8 -0.01573275 +9 0 +10 -0.001760702 +11 -0.01407255 +12 0 +13 -0.001845004 +14 -0.01316405 +15 0 +16 -0.001619815 +17 -0.01413946 +18 0 +19 -0.001688828 +20 -0.01822908 +21 0 +22 -0.002164085 +23 -0.0114324 +24 0 +25 -0.001882307 +26 -0.01012058 +27 0 +28 -0.001134925 +29 0.01974216 +30 0 +31 -0.0001642571 +32 0.10285 +33 0 +34 -0.002954152 +35 0.7738197 +36 0 +37 -5.058301 +38 -1.190854 +39 -0.2236905 +40 0 +41 -0.1087229 +42 -0.04736426 +43 0 +44 0.02305134 +45 0.003112649 +46 0 +47 0.01408399 +48 0.009406853 +49 0 +50 -0.009969294 +51 -0.000927489 +52 0 +53 -0.02121199 +54 -0.001485634 +55 0 +56 -0.0244435 +57 -0.007441345 +58 0 +59 -0.04138377 +60 -0.0330102 + + +Inner cycle number 1: +Max det_pot = 0.00315334 + +Inner cycle number 2: +Max det_pot = 0.002808772 + +Inner cycle number 3: +Max det_pot = 0.002557621 + +Inner cycle number 4: +Max det_pot = 0.002326486 + +Inner cycle number 5: +Max det_pot = 0.002114204 + +Inner cycle number 6: +Max det_pot = 0.001919595 + +Inner cycle number 7: +Max det_pot = 0.001741488 + +Inner cycle number 8: +Max det_pot = 0.001578736 + +Inner cycle number 9: +Max det_pot = 0.001430225 + +Inner cycle number 10: +Max det_pot = 0.001294884 + +Inner cycle number 11: +Max det_pot = 0.00117169 + +Inner cycle number 12: +Max det_pot = 0.001059674 + +Inner cycle number 13: +Max det_pot = 0.0009579195 + +Inner cycle number 14: +Max det_pot = 0.0008655697 + +Inner cycle number 15: +Max det_pot = 0.0007818225 + +Inner cycle number 16: +Max det_pot = 0.0007059322 + +Inner cycle number 17: +Max det_pot = 0.0006372072 + +Inner cycle number 18: +Max det_pot = 0.0005750084 + +Inner cycle number 19: +Max det_pot = 0.0005187467 + +Inner cycle number 20: +Max det_pot = 0.0004678804 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0003479199 +1 -0.0005417008 +2 -0.0003636711 +3 -0.0003610894 +4 -0.0007159478 +5 -0.0004702206 +6 -0.0004550563 +7 -0.0008687959 +8 -0.000522575 +9 -0.0004473078 +10 -0.0007097871 +11 -0.0003742491 +12 -0.0002960532 +13 -0.0005107842 +14 -0.0001924775 +15 -0.0001171303 +16 -0.0003398839 +17 1.544293e-05 +18 0.000118334 +19 -0.0001122358 +20 0.0004386107 +21 0.0007477633 +22 0.0009382822 +23 0.001482551 +24 0.001926483 +25 0.002544082 +26 0.003672022 +27 0.005102889 +28 0.008088285 +29 0.01111526 +30 0.01592983 +31 0.02615797 +32 0.03238453 +33 0.04139096 +34 0.05413881 +35 -0.02227855 +36 -0.1540985 +37 -0.09046076 +38 -0.01350489 +39 -0.009924182 +40 -0.006343469 +41 -0.001745643 +42 -0.0003142223 +43 0.001117199 +44 0.0001544399 +45 0.0004228656 +46 0.0006912912 +47 0.0003180495 +48 -0.0002422236 +49 -0.0008024966 +50 -0.0001768289 +51 -0.0008142339 +52 -0.001451639 +53 -0.0002178165 +54 -0.0009230188 +55 -0.001628221 +56 -0.0004757784 +57 -0.001695037 +58 -0.002914296 +59 -0.001524335 +Maximum potential change = 0.002859424 +Maximum charge distribution change = 0.02816988 + +Current early stop count is: 0 + +Starting outer iteration number: 54 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998677 +2 4.003857 +3 0 +4 3.999166 +5 4.005864 +6 0 +7 3.999573 +8 4.007453 +9 0 +10 4.000666 +11 4.005647 +12 0 +13 4.000742 +14 4.004307 +15 0 +16 4.000522 +17 4.003748 +18 0 +19 4.000582 +20 4.003889 +21 0 +22 4.001069 +23 3.996471 +24 0 +25 4.000777 +26 3.989424 +27 0 +28 4.000042 +29 3.960199 +30 0 +31 3.999131 +32 3.871638 +33 0 +34 4.002 +35 3.203044 +36 0 +37 33.48599 +38 15.01142 +39 28.65304 +40 0 +41 13.92117 +42 28.47065 +43 0 +44 13.79477 +45 28.42261 +46 0 +47 13.79769 +48 28.41339 +49 0 +50 13.82739 +51 28.42652 +52 0 +53 13.83242 +54 28.42422 +55 0 +56 13.84125 +57 28.43293 +58 0 +59 13.85188 +60 28.4556 + +Charge difference profile (A^-1): +1 0.0001718223 +2 -0.005058397 +3 0 +4 -0.0003090574 +5 -0.007079063 +6 0 +7 -0.0007248979 +8 -0.008654774 +9 0 +10 -0.001808961 +11 -0.006861787 +12 0 +13 -0.001893477 +14 -0.005508526 +15 0 +16 -0.001665364 +17 -0.004963214 +18 0 +19 -0.001733572 +20 -0.005090304 +21 0 +22 -0.002211659 +23 0.002314351 +24 0 +25 -0.001928451 +26 0.009374852 +27 0 +28 -0.001184979 +29 0.03858555 +30 0 +31 -0.0002823935 +32 0.1271608 +33 0 +34 -0.003143176 +35 0.7957406 +36 0 +37 -5.063418 +38 -1.195118 +39 -0.2276484 +40 0 +41 -0.1108189 +42 -0.04808327 +43 0 +44 0.02153145 +45 0.002777228 +46 0 +47 0.01265704 +48 0.009178611 +49 0 +50 -0.01108829 +51 -0.001130956 +52 0 +53 -0.02206753 +54 -0.001650529 +55 0 +56 -0.02495266 +57 -0.007539266 +58 0 +59 -0.04153151 +60 -0.03303005 + + +Inner cycle number 1: +Max det_pot = 0.003184471 + +Inner cycle number 2: +Max det_pot = 0.002803382 + +Inner cycle number 3: +Max det_pot = 0.002552654 + +Inner cycle number 4: +Max det_pot = 0.00232192 + +Inner cycle number 5: +Max det_pot = 0.002110014 + +Inner cycle number 6: +Max det_pot = 0.001915757 + +Inner cycle number 7: +Max det_pot = 0.001737979 + +Inner cycle number 8: +Max det_pot = 0.001575532 + +Inner cycle number 9: +Max det_pot = 0.001427303 + +Inner cycle number 10: +Max det_pot = 0.001292223 + +Inner cycle number 11: +Max det_pot = 0.001169269 + +Inner cycle number 12: +Max det_pot = 0.001057473 + +Inner cycle number 13: +Max det_pot = 0.0009559216 + +Inner cycle number 14: +Max det_pot = 0.0008637572 + +Inner cycle number 15: +Max det_pot = 0.0007801795 + +Inner cycle number 16: +Max det_pot = 0.0007044438 + +Inner cycle number 17: +Max det_pot = 0.0006358598 + +Inner cycle number 18: +Max det_pot = 0.0005737893 + +Inner cycle number 19: +Max det_pot = 0.0005176442 + +Inner cycle number 20: +Max det_pot = 0.0004668838 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0003670228 +1 -0.0005486626 +2 -0.0003829018 +3 -0.0003820727 +4 -0.0007214953 +5 -0.0004949962 +6 -0.0004820578 +7 -0.0008739765 +8 -0.0005510536 +9 -0.0004755245 +10 -0.0007139069 +11 -0.0004011218 +12 -0.0003221435 +13 -0.0005112604 +14 -0.0002174845 +15 -0.0001418571 +16 -0.0003351945 +17 -1.003121e-05 +18 9.212988e-05 +19 -9.727852e-05 +20 0.0004165341 +21 0.0007309767 +22 0.0009694437 +23 0.001477557 +24 0.001929617 +25 0.002620201 +26 0.003719363 +27 0.005189268 +28 0.008288376 +29 0.01133952 +30 0.01623741 +31 0.02660231 +32 0.03271219 +33 0.04156971 +34 0.05392591 +35 -0.02335561 +36 -0.1566662 +37 -0.09202634 +38 -0.01388686 +39 -0.01019197 +40 -0.006497081 +41 -0.001789132 +42 -0.000327986 +43 0.00113316 +44 0.0001600709 +45 0.0004327109 +46 0.000705351 +47 0.0003239271 +48 -0.0002437177 +49 -0.0008113626 +50 -0.0001814319 +51 -0.000826745 +52 -0.001472058 +53 -0.0002248254 +54 -0.0009388238 +55 -0.001652822 +56 -0.0004882208 +57 -0.001723165 +58 -0.00295811 +59 -0.001555859 +Maximum potential change = 0.002853695 +Maximum charge distribution change = 0.027012 + +Current early stop count is: 0 + +Starting outer iteration number: 55 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998719 +2 4.005648 +3 0 +4 3.999206 +5 4.00884 +6 0 +7 3.999611 +8 4.011763 +9 0 +10 4.000701 +11 4.01005 +12 0 +13 4.000777 +14 4.008991 +15 0 +16 4.000558 +17 4.009419 +18 0 +19 4.000612 +20 4.012124 +21 0 +22 4.001095 +23 4.005109 +24 0 +25 4.000796 +26 4.0018 +27 0 +28 4.000076 +29 3.972303 +30 0 +31 3.999231 +32 3.887489 +33 0 +34 4.002157 +35 3.216503 +36 0 +37 33.48406 +38 15.01063 +39 28.65487 +40 0 +41 13.9214 +42 28.47082 +43 0 +44 13.79422 +45 28.42254 +46 0 +47 13.79686 +48 28.4133 +49 0 +50 13.82674 +51 28.42643 +52 0 +53 13.83192 +54 28.42417 +55 0 +56 13.84106 +57 28.43293 +58 0 +59 13.85182 +60 28.4556 + +Charge difference profile (A^-1): +1 0.0001296942 +2 -0.00684927 +3 0 +4 -0.0003492647 +5 -0.01005494 +6 0 +7 -0.0007628599 +8 -0.01296446 +9 0 +10 -0.00184393 +11 -0.01126537 +12 0 +13 -0.001928396 +14 -0.01019216 +15 0 +16 -0.001700587 +17 -0.01063407 +18 0 +19 -0.0017637 +20 -0.01332543 +21 0 +22 -0.002237426 +23 -0.006324538 +24 0 +25 -0.00194764 +26 -0.0030009 +27 0 +28 -0.001218922 +29 0.02648175 +30 0 +31 -0.0003826105 +32 0.1113095 +33 0 +34 -0.003299899 +35 0.7822823 +36 0 +37 -5.061492 +38 -1.194333 +39 -0.2294844 +40 0 +41 -0.1110531 +42 -0.04824886 +43 0 +44 0.02207946 +45 0.002844715 +46 0 +47 0.01348577 +48 0.009268749 +49 0 +50 -0.0104354 +51 -0.001040001 +52 0 +53 -0.02157691 +54 -0.001603948 +55 0 +56 -0.0247565 +57 -0.007544746 +58 0 +59 -0.04147688 +60 -0.03302813 + + +Inner cycle number 1: +Max det_pot = 0.003145247 + +Inner cycle number 2: +Max det_pot = 0.002794083 + +Inner cycle number 3: +Max det_pot = 0.002544089 + +Inner cycle number 4: +Max det_pot = 0.002314047 + +Inner cycle number 5: +Max det_pot = 0.002102791 + +Inner cycle number 6: +Max det_pot = 0.001909142 + +Inner cycle number 7: +Max det_pot = 0.00173193 + +Inner cycle number 8: +Max det_pot = 0.001570009 + +Inner cycle number 9: +Max det_pot = 0.001422268 + +Inner cycle number 10: +Max det_pot = 0.001287637 + +Inner cycle number 11: +Max det_pot = 0.001165098 + +Inner cycle number 12: +Max det_pot = 0.001053683 + +Inner cycle number 13: +Max det_pot = 0.0009524802 + +Inner cycle number 14: +Max det_pot = 0.0008606353 + +Inner cycle number 15: +Max det_pot = 0.0007773497 + +Inner cycle number 16: +Max det_pot = 0.0007018806 + +Inner cycle number 17: +Max det_pot = 0.0006335394 + +Inner cycle number 18: +Max det_pot = 0.0005716899 + +Inner cycle number 19: +Max det_pot = 0.0005157458 + +Inner cycle number 20: +Max det_pot = 0.000465168 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0003865729 +1 -0.0005671216 +2 -0.0004025567 +3 -0.0004036074 +4 -0.000745763 +5 -0.0005204441 +6 -0.0005097822 +7 -0.000905944 +8 -0.0005805219 +9 -0.0005045186 +10 -0.0007454296 +11 -0.0004290656 +12 -0.0003490773 +13 -0.0005408968 +14 -0.0002436712 +15 -0.0001676041 +16 -0.0003657203 +17 -3.699204e-05 +18 6.457661e-05 +19 -0.0001329847 +20 0.0003923736 +21 0.0007126956 +22 0.0009473245 +23 0.001470287 +24 0.001930993 +25 0.0026209 +26 0.003763946 +27 0.005274364 +28 0.008414901 +29 0.01155946 +30 0.01654033 +31 0.02694251 +32 0.03302082 +33 0.04172685 +34 0.05359037 +35 -0.0245069 +36 -0.1592247 +37 -0.09358906 +38 -0.01427309 +39 -0.01046193 +40 -0.006650775 +41 -0.001832929 +42 -0.0003414687 +43 0.001149991 +44 0.0001658291 +45 0.000443355 +46 0.0007208809 +47 0.0003299027 +48 -0.0002445211 +49 -0.0008189449 +50 -0.0001859778 +51 -0.0008387066 +52 -0.001491435 +53 -0.000231846 +54 -0.0009543762 +55 -0.001676906 +56 -0.0005007395 +57 -0.001751193 +58 -0.003001647 +59 -0.00158745 +Maximum potential change = 0.002843819 +Maximum charge distribution change = 0.01761252 + +Current early stop count is: 0 + +Starting outer iteration number: 56 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998712 +2 4.003669 +3 0 +4 3.9992 +5 4.005721 +6 0 +7 3.999603 +8 4.007385 +9 0 +10 4.000694 +11 4.005601 +12 0 +13 4.00077 +14 4.004265 +15 0 +16 4.00055 +17 4.003747 +18 0 +19 4.000603 +20 4.004045 +21 0 +22 4.001085 +23 3.996678 +24 0 +25 4.000785 +26 3.989875 +27 0 +28 4.000073 +29 3.960698 +30 0 +31 3.999296 +32 3.872576 +33 0 +34 4.002282 +35 3.202927 +36 0 +37 33.48247 +38 15.00838 +39 28.65602 +40 0 +41 13.92207 +42 28.47107 +43 0 +44 13.7939 +45 28.42245 +46 0 +47 13.79644 +48 28.41325 +49 0 +50 13.82637 +51 28.42637 +52 0 +53 13.83165 +54 28.42415 +55 0 +56 13.8409 +57 28.43293 +58 0 +59 13.85169 +60 28.45558 + +Charge difference profile (A^-1): +1 0.0001362977 +2 -0.004870673 +3 0 +4 -0.000342772 +5 -0.006936268 +6 0 +7 -0.0007548981 +8 -0.008586184 +9 0 +10 -0.001836866 +11 -0.006816549 +12 0 +13 -0.001921909 +14 -0.005466473 +15 0 +16 -0.001692975 +17 -0.004962308 +18 0 +19 -0.001754576 +20 -0.005246698 +21 0 +22 -0.002227951 +23 0.002107219 +24 0 +25 -0.001936283 +26 0.008923137 +27 0 +28 -0.001215395 +29 0.03808665 +30 0 +31 -0.0004480225 +32 0.126223 +33 0 +34 -0.003424812 +35 0.7958574 +36 0 +37 -5.059905 +38 -1.192082 +39 -0.2306349 +40 0 +41 -0.111723 +42 -0.04850365 +43 0 +44 0.02240058 +45 0.002937247 +46 0 +47 0.01390526 +48 0.009321235 +49 0 +50 -0.01006506 +51 -0.0009770177 +52 0 +53 -0.02129765 +54 -0.001584298 +55 0 +56 -0.02459605 +57 -0.007545387 +58 0 +59 -0.04134337 +60 -0.03300947 + + +Inner cycle number 1: +Max det_pot = 0.003166058 + +Inner cycle number 2: +Max det_pot = 0.002784792 + +Inner cycle number 3: +Max det_pot = 0.00253553 + +Inner cycle number 4: +Max det_pot = 0.00230618 + +Inner cycle number 5: +Max det_pot = 0.002095574 + +Inner cycle number 6: +Max det_pot = 0.001902532 + +Inner cycle number 7: +Max det_pot = 0.001725886 + +Inner cycle number 8: +Max det_pot = 0.001564491 + +Inner cycle number 9: +Max det_pot = 0.001417236 + +Inner cycle number 10: +Max det_pot = 0.001283055 + +Inner cycle number 11: +Max det_pot = 0.001160929 + +Inner cycle number 12: +Max det_pot = 0.001049894 + +Inner cycle number 13: +Max det_pot = 0.0009490408 + +Inner cycle number 14: +Max det_pot = 0.0008575153 + +Inner cycle number 15: +Max det_pot = 0.0007745215 + +Inner cycle number 16: +Max det_pot = 0.0006993187 + +Inner cycle number 17: +Max det_pot = 0.0006312202 + +Inner cycle number 18: +Max det_pot = 0.0005695917 + +Inner cycle number 19: +Max det_pot = 0.0005138484 + +Inner cycle number 20: +Max det_pot = 0.0004634529 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0004046216 +1 -0.0005748763 +2 -0.0004209176 +3 -0.0004239618 +4 -0.000752933 +5 -0.0005438665 +6 -0.0005358729 +7 -0.0009136621 +8 -0.0006072552 +9 -0.0005318591 +10 -0.0007523301 +11 -0.0004542714 +12 -0.0003743009 +13 -0.0005443883 +14 -0.0002669497 +15 -0.0001913657 +16 -0.0003648037 +17 -6.044994e-05 +18 3.979986e-05 +19 -0.0001235078 +20 0.0003731288 +21 0.0006973154 +22 0.0009723611 +23 0.001468326 +24 0.001936598 +25 0.002689229 +26 0.003816606 +27 0.005364288 +28 0.008607925 +29 0.01178696 +30 0.01684622 +31 0.02736265 +32 0.03332711 +33 0.0418713 +34 0.05333183 +35 -0.02560619 +36 -0.1617743 +37 -0.09514755 +38 -0.01466321 +39 -0.01073438 +40 -0.006805542 +41 -0.001877149 +42 -0.0003550765 +43 0.001166996 +44 0.0001717024 +45 0.0004542809 +46 0.0007368594 +47 0.0003359229 +48 -0.0002450306 +49 -0.000825984 +50 -0.0001905097 +51 -0.0008504194 +52 -0.001510329 +53 -0.0002389142 +54 -0.0009697806 +55 -0.001700647 +56 -0.0005133362 +57 -0.001779076 +58 -0.003044816 +59 -0.001619094 +Maximum potential change = 0.002833949 +Maximum charge distribution change = 0.01657057 + +Current early stop count is: 0 + +Starting outer iteration number: 57 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998646 +2 4.004365 +3 0 +4 3.999131 +5 4.006895 +6 0 +7 3.999531 +8 4.009102 +9 0 +10 4.000621 +11 4.007366 +12 0 +13 4.000696 +14 4.006139 +15 0 +16 4.000474 +17 4.006011 +18 0 +19 4.000522 +20 4.007363 +21 0 +22 4.001001 +23 4.00017 +24 0 +25 4.000695 +26 3.994902 +27 0 +28 3.999994 +29 3.965538 +30 0 +31 3.999285 +32 3.878972 +33 0 +34 4.002322 +35 3.208168 +36 0 +37 33.47791 +38 15.00181 +39 28.65523 +40 0 +41 13.92261 +42 28.47121 +43 0 +44 13.7932 +45 28.4222 +46 0 +47 13.79581 +48 28.41314 +49 0 +50 13.82587 +51 28.42626 +52 0 +53 13.8313 +54 28.42412 +55 0 +56 13.84069 +57 28.43293 +58 0 +59 13.85153 +60 28.45556 + +Charge difference profile (A^-1): +1 0.0002018829 +2 -0.005565922 +3 0 +4 -0.00027393 +5 -0.00810974 +6 0 +7 -0.000682879 +8 -0.01030288 +9 0 +10 -0.001763406 +11 -0.008581108 +12 0 +13 -0.001847697 +14 -0.007340274 +15 0 +16 -0.001617135 +17 -0.007225717 +18 0 +19 -0.001673875 +20 -0.008564168 +21 0 +22 -0.002143599 +23 -0.001385416 +24 0 +25 -0.001846563 +26 0.003897037 +27 0 +28 -0.001136831 +29 0.03324706 +30 0 +31 -0.0004364239 +32 0.1198263 +33 0 +34 -0.003464519 +35 0.7906174 +36 0 +37 -5.055343 +38 -1.18551 +39 -0.2298402 +40 0 +41 -0.1122605 +42 -0.04863891 +43 0 +44 0.02310402 +45 0.003189912 +46 0 +47 0.01453529 +48 0.009430508 +49 0 +50 -0.009566568 +51 -0.000875173 +52 0 +53 -0.02095179 +54 -0.001548337 +55 0 +56 -0.02439138 +57 -0.007537342 +58 0 +59 -0.04118338 +60 -0.0329864 + + +Inner cycle number 1: +Max det_pot = 0.003156255 + +Inner cycle number 2: +Max det_pot = 0.002773891 + +Inner cycle number 3: +Max det_pot = 0.00252549 + +Inner cycle number 4: +Max det_pot = 0.002296952 + +Inner cycle number 5: +Max det_pot = 0.002087109 + +Inner cycle number 6: +Max det_pot = 0.00189478 + +Inner cycle number 7: +Max det_pot = 0.001718799 + +Inner cycle number 8: +Max det_pot = 0.00155802 + +Inner cycle number 9: +Max det_pot = 0.001411337 + +Inner cycle number 10: +Max det_pot = 0.001277683 + +Inner cycle number 11: +Max det_pot = 0.001156043 + +Inner cycle number 12: +Max det_pot = 0.001045454 + +Inner cycle number 13: +Max det_pot = 0.0009450095 + +Inner cycle number 14: +Max det_pot = 0.0008538585 + +Inner cycle number 15: +Max det_pot = 0.0007712069 + +Inner cycle number 16: +Max det_pot = 0.0006963164 + +Inner cycle number 17: +Max det_pot = 0.0006285024 + +Inner cycle number 18: +Max det_pot = 0.0005671328 + +Inner cycle number 19: +Max det_pot = 0.000511625 + +Inner cycle number 20: +Max det_pot = 0.0004614433 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0004219466 +1 -0.0005878884 +2 -0.0004390148 +3 -0.0004436982 +4 -0.0007686503 +5 -0.000566938 +6 -0.0005612596 +7 -0.0009335631 +8 -0.0006336141 +9 -0.000558506 +10 -0.0007717487 +11 -0.000479153 +12 -0.0003988453 +13 -0.0005611961 +14 -0.0002899026 +15 -0.0002144405 +16 -0.0003799158 +17 -8.353617e-05 +18 1.581801e-05 +19 -0.0001370363 +20 0.0003543206 +21 0.0006827252 +22 0.0009731421 +23 0.001466869 +24 0.001943335 +25 0.002723555 +26 0.003870314 +27 0.005455927 +28 0.008768291 +29 0.01201421 +30 0.01715082 +31 0.02773247 +32 0.03362048 +33 0.0419989 +34 0.05300932 +35 -0.02674208 +36 -0.1643132 +37 -0.09669579 +38 -0.01505573 +39 -0.01100842 +40 -0.006961103 +41 -0.001921691 +42 -0.0003684375 +43 0.001184816 +44 0.000177817 +45 0.0004657503 +46 0.0007536837 +47 0.0003420386 +48 -0.0002450988 +49 -0.0008322362 +50 -0.000194992 +51 -0.000861798 +52 -0.001528604 +53 -0.0002460124 +54 -0.0009849923 +55 -0.001723972 +56 -0.0005260023 +57 -0.001806797 +58 -0.003087592 +59 -0.001650786 +Maximum potential change = 0.002822376 +Maximum charge distribution change = 0.007301859 + +Current early stop count is: 0 + +Starting outer iteration number: 58 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998606 +2 4.003479 +3 0 +4 3.999087 +5 4.005501 +6 0 +7 3.999484 +8 4.00715 +9 0 +10 4.000574 +11 4.005382 +12 0 +13 4.000649 +14 4.004033 +15 0 +16 4.000424 +17 4.00349 +18 0 +19 4.000468 +20 4.003773 +21 0 +22 4.000945 +23 3.996419 +24 0 +25 4.000635 +26 3.989599 +27 0 +28 3.999942 +29 3.960394 +30 0 +31 3.999301 +32 3.872397 +33 0 +34 4.002388 +35 3.201948 +36 0 +37 33.47371 +38 14.99651 +39 28.65492 +40 0 +41 13.92363 +42 28.47146 +43 0 +44 13.79343 +45 28.42216 +46 0 +47 13.7962 +48 28.41318 +49 0 +50 13.82627 +51 28.42632 +52 0 +53 13.83166 +54 28.42419 +55 0 +56 13.84085 +57 28.43296 +58 0 +59 13.85145 +60 28.45554 + +Charge difference profile (A^-1): +1 0.00024279 +2 -0.004680135 +3 0 +4 -0.0002298925 +5 -0.006715807 +6 0 +7 -0.0006356696 +8 -0.008351035 +9 0 +10 -0.00171676 +11 -0.006597549 +12 0 +13 -0.001800208 +14 -0.005234333 +15 0 +16 -0.001566559 +17 -0.004704899 +18 0 +19 -0.001619503 +20 -0.004974223 +21 0 +22 -0.002087858 +23 0.002365935 +24 0 +25 -0.001786961 +26 0.009199483 +27 0 +28 -0.001084959 +29 0.03839136 +30 0 +31 -0.0004523268 +32 0.1264017 +33 0 +34 -0.003531196 +35 0.7968368 +36 0 +37 -5.051142 +38 -1.180208 +39 -0.2295276 +40 0 +41 -0.1132871 +42 -0.04889061 +43 0 +44 0.02286637 +45 0.003229867 +46 0 +47 0.01414467 +48 0.009386896 +49 0 +50 -0.009965909 +51 -0.0009297442 +52 0 +53 -0.02130779 +54 -0.001619365 +55 0 +56 -0.02455128 +57 -0.007573873 +58 0 +59 -0.04110678 +60 -0.03296707 + + +Inner cycle number 1: +Max det_pot = 0.003167532 + +Inner cycle number 2: +Max det_pot = 0.002763164 + +Inner cycle number 3: +Max det_pot = 0.00251561 + +Inner cycle number 4: +Max det_pot = 0.002287872 + +Inner cycle number 5: +Max det_pot = 0.00207878 + +Inner cycle number 6: +Max det_pot = 0.001887153 + +Inner cycle number 7: +Max det_pot = 0.001711826 + +Inner cycle number 8: +Max det_pot = 0.001551655 + +Inner cycle number 9: +Max det_pot = 0.001405533 + +Inner cycle number 10: +Max det_pot = 0.001272398 + +Inner cycle number 11: +Max det_pot = 0.001151236 + +Inner cycle number 12: +Max det_pot = 0.001041086 + +Inner cycle number 13: +Max det_pot = 0.0009410441 + +Inner cycle number 14: +Max det_pot = 0.0008502615 + +Inner cycle number 15: +Max det_pot = 0.0007679466 + +Inner cycle number 16: +Max det_pot = 0.0006933632 + +Inner cycle number 17: +Max det_pot = 0.0006258292 + +Inner cycle number 18: +Max det_pot = 0.0005647143 + +Inner cycle number 19: +Max det_pot = 0.0005094381 + +Inner cycle number 20: +Max det_pot = 0.0004594667 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0004381027 +1 -0.0005964754 +2 -0.0004561753 +3 -0.0004624339 +4 -0.0007772686 +5 -0.0005885889 +6 -0.0005852981 +7 -0.0009433288 +8 -0.0006581135 +9 -0.0005837799 +10 -0.0007808815 +11 -0.0005021851 +12 -0.0004219806 +13 -0.0005671014 +14 -0.0003108895 +15 -0.0002359109 +16 -0.0003819401 +17 -0.0001042405 +18 -5.982494e-06 +19 -0.0001315945 +20 0.0003387811 +21 0.0006704326 +22 0.0009937407 +23 0.001469015 +24 0.001953378 +25 0.002786705 +26 0.003929508 +27 0.005551498 +28 0.008956981 +29 0.01224606 +30 0.01745693 +31 0.02813217 +32 0.03390783 +33 0.04211328 +34 0.05271051 +35 -0.02785922 +36 -0.166842 +37 -0.0982363 +38 -0.01545112 +39 -0.01128469 +40 -0.007118255 +41 -0.00196666 +42 -0.0003823872 +43 0.001201886 +44 0.000183989 +45 0.0004768394 +46 0.0007696899 +47 0.000348121 +48 -0.0002455162 +49 -0.0008391534 +50 -0.0001995536 +51 -0.0008734719 +52 -0.00154739 +53 -0.0002532277 +54 -0.001000349 +55 -0.001747471 +56 -0.0005387734 +57 -0.001834445 +58 -0.003130116 +59 -0.001682529 +Maximum potential change = 0.002810988 +Maximum charge distribution change = 0.00730603 + +Current early stop count is: 0 + +Starting outer iteration number: 59 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998588 +2 4.003368 +3 0 +4 3.999066 +5 4.005366 +6 0 +7 3.99946 +8 4.006997 +9 0 +10 4.000549 +11 4.005233 +12 0 +13 4.000623 +14 4.003877 +15 0 +16 4.000395 +17 4.003321 +18 0 +19 4.000435 +20 4.003571 +21 0 +22 4.000909 +23 3.996215 +24 0 +25 4.000594 +26 3.989352 +27 0 +28 3.999911 +29 3.96019 +30 0 +31 3.999337 +32 3.872238 +33 0 +34 4.00247 +35 3.20135 +36 0 +37 33.47103 +38 14.99292 +39 28.6554 +40 0 +41 13.92425 +42 28.47167 +43 0 +44 13.79306 +45 28.42204 +46 0 +47 13.7958 +48 28.41313 +49 0 +50 13.82599 +51 28.42627 +52 0 +53 13.83151 +54 28.42419 +55 0 +56 13.84084 +57 28.43299 +58 0 +59 13.85146 +60 28.45554 + +Charge difference profile (A^-1): +1 0.0002601721 +2 -0.004569394 +3 0 +4 -0.0002089773 +5 -0.006581115 +6 0 +7 -0.0006114035 +8 -0.00819868 +9 0 +10 -0.001691664 +11 -0.006448018 +12 0 +13 -0.001774257 +14 -0.005078154 +15 0 +16 -0.001538106 +17 -0.004536283 +18 0 +19 -0.00158632 +20 -0.004772659 +21 0 +22 -0.002051763 +23 0.002569629 +24 0 +25 -0.001745953 +26 0.009446156 +27 0 +28 -0.001053956 +29 0.03859524 +30 0 +31 -0.0004889633 +32 0.1265611 +33 0 +34 -0.003612739 +35 0.797435 +36 0 +37 -5.04846 +38 -1.176619 +39 -0.2300097 +40 0 +41 -0.1139025 +42 -0.04910427 +43 0 +44 0.0232413 +45 0.003353626 +46 0 +47 0.01454908 +48 0.009444814 +49 0 +50 -0.009688094 +51 -0.0008812836 +52 0 +53 -0.02115917 +54 -0.00161896 +55 0 +56 -0.02454107 +57 -0.007600032 +58 0 +59 -0.04111744 +60 -0.03296923 + + +Inner cycle number 1: +Max det_pot = 0.003169517 + +Inner cycle number 2: +Max det_pot = 0.00275346 + +Inner cycle number 3: +Max det_pot = 0.002506674 + +Inner cycle number 4: +Max det_pot = 0.00227966 + +Inner cycle number 5: +Max det_pot = 0.002071247 + +Inner cycle number 6: +Max det_pot = 0.001880256 + +Inner cycle number 7: +Max det_pot = 0.001705521 + +Inner cycle number 8: +Max det_pot = 0.001545899 + +Inner cycle number 9: +Max det_pot = 0.001400286 + +Inner cycle number 10: +Max det_pot = 0.00126762 + +Inner cycle number 11: +Max det_pot = 0.00114689 + +Inner cycle number 12: +Max det_pot = 0.001037138 + +Inner cycle number 13: +Max det_pot = 0.0009374597 + +Inner cycle number 14: +Max det_pot = 0.0008470103 + +Inner cycle number 15: +Max det_pot = 0.0007649998 + +Inner cycle number 16: +Max det_pot = 0.0006906942 + +Inner cycle number 17: +Max det_pot = 0.0006234132 + +Inner cycle number 18: +Max det_pot = 0.0005625286 + +Inner cycle number 19: +Max det_pot = 0.0005074617 + +Inner cycle number 20: +Max det_pot = 0.0004576805 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0004535022 +1 -0.000605573 +2 -0.0004726814 +3 -0.0004805096 +4 -0.0007868208 +5 -0.0006092743 +6 -0.0006084168 +7 -0.0009544411 +8 -0.0006813955 +9 -0.000608102 +10 -0.0007914345 +11 -0.0005240201 +12 -0.0004441483 +13 -0.0005745477 +14 -0.0003306046 +15 -0.0002562912 +16 -0.0003858779 +17 -0.0001233929 +18 -2.627992e-05 +19 -0.0001288153 +20 0.0003253132 +21 0.0006597506 +22 0.001011492 +23 0.001473507 +24 0.001965798 +25 0.002846316 +26 0.003992289 +27 0.005650053 +28 0.009142267 +29 0.0124803 +30 0.01776321 +31 0.02851996 +32 0.03418636 +33 0.04221352 +34 0.05239069 +35 -0.02898629 +36 -0.1693616 +37 -0.09977143 +38 -0.01584995 +39 -0.01156311 +40 -0.007276271 +41 -0.002012018 +42 -0.0003963408 +43 0.001219337 +44 0.0001903032 +45 0.0004883077 +46 0.0007863123 +47 0.0003542652 +48 -0.0002456239 +49 -0.0008455129 +50 -0.0002040984 +51 -0.0008849353 +52 -0.001565772 +53 -0.0002604935 +54 -0.001015655 +55 -0.001770816 +56 -0.0005516368 +57 -0.001862076 +58 -0.003172514 +59 -0.001714338 +Maximum potential change = 0.002800691 +Maximum charge distribution change = 0.003988512 + +Current early stop count is: 0 + +Starting outer iteration number: 60 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99858 +2 4.002957 +3 0 +4 3.999054 +5 4.004744 +6 0 +7 3.999445 +8 4.006149 +9 0 +10 4.000533 +11 4.004372 +12 0 +13 4.000606 +14 4.002965 +15 0 +16 4.000376 +17 4.002245 +18 0 +19 4.000411 +20 4.002059 +21 0 +22 4.000883 +23 3.994636 +24 0 +25 4.000564 +26 3.987145 +27 0 +28 3.999891 +29 3.958094 +30 0 +31 3.999385 +32 3.869619 +33 0 +34 4.002559 +35 3.198572 +36 0 +37 33.47675 +38 14.99488 +39 28.65829 +40 0 +41 13.92583 +42 28.47226 +43 0 +44 13.79286 +45 28.42193 +46 0 +47 13.79511 +48 28.41301 +49 0 +50 13.82476 +51 28.42603 +52 0 +53 13.83012 +54 28.42399 +55 0 +56 13.83961 +57 28.43281 +58 0 +59 13.85048 +60 28.4554 + +Charge difference profile (A^-1): +1 0.0002688668 +2 -0.004158603 +3 0 +4 -0.0001969038 +5 -0.005959464 +6 0 +7 -0.0005961338 +8 -0.007350313 +9 0 +10 -0.001675644 +11 -0.005586799 +12 0 +13 -0.001757506 +14 -0.004166622 +15 0 +16 -0.001518912 +17 -0.003460034 +18 0 +19 -0.001562708 +20 -0.003259964 +21 0 +22 -0.00202543 +23 0.004148584 +24 0 +25 -0.001715213 +26 0.01165385 +27 0 +28 -0.001033556 +29 0.04069133 +30 0 +31 -0.0005368983 +32 0.1291801 +33 0 +34 -0.003701934 +35 0.8002127 +36 0 +37 -5.054178 +38 -1.178574 +39 -0.2329017 +40 0 +41 -0.1154807 +42 -0.04969149 +43 0 +44 0.02344109 +45 0.00345445 +46 0 +47 0.01523499 +48 0.009561674 +49 0 +50 -0.008457076 +51 -0.0006401992 +52 0 +53 -0.01977117 +54 -0.00142133 +55 0 +56 -0.02330751 +57 -0.007421407 +58 0 +59 -0.04013065 +60 -0.03283207 + + +Inner cycle number 1: +Max det_pot = 0.003175311 + +Inner cycle number 2: +Max det_pot = 0.002748934 + +Inner cycle number 3: +Max det_pot = 0.002502506 + +Inner cycle number 4: +Max det_pot = 0.002275831 + +Inner cycle number 5: +Max det_pot = 0.002067735 + +Inner cycle number 6: +Max det_pot = 0.001877041 + +Inner cycle number 7: +Max det_pot = 0.001702582 + +Inner cycle number 8: +Max det_pot = 0.001543216 + +Inner cycle number 9: +Max det_pot = 0.00139784 + +Inner cycle number 10: +Max det_pot = 0.001265393 + +Inner cycle number 11: +Max det_pot = 0.001144865 + +Inner cycle number 12: +Max det_pot = 0.001035298 + +Inner cycle number 13: +Max det_pot = 0.0009357893 + +Inner cycle number 14: +Max det_pot = 0.0008454953 + +Inner cycle number 15: +Max det_pot = 0.0007636267 + +Inner cycle number 16: +Max det_pot = 0.0006894505 + +Inner cycle number 17: +Max det_pot = 0.0006222875 + +Inner cycle number 18: +Max det_pot = 0.0005615103 + +Inner cycle number 19: +Max det_pot = 0.0005065409 + +Inner cycle number 20: +Max det_pot = 0.0004568483 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.000468059 +1 -0.0006132003 +2 -0.0004884021 +3 -0.0004978318 +4 -0.0007941149 +5 -0.0006287906 +6 -0.0006304637 +7 -0.0009623457 +8 -0.0007031818 +9 -0.0006313037 +10 -0.0007987501 +11 -0.0005443676 +12 -0.0004651701 +13 -0.0005785877 +14 -0.0003487329 +15 -0.0002753651 +16 -0.0003857748 +17 -0.000140598 +18 -4.475483e-05 +19 -0.0001201231 +20 0.0003144629 +21 0.0006510417 +22 0.001035415 +23 0.001480971 +24 0.001981102 +25 0.002915226 +26 0.004059515 +27 0.0057521 +28 0.009336602 +29 0.0127178 +30 0.01807023 +31 0.0289122 +32 0.0344575 +33 0.04230075 +34 0.0520679 +35 -0.03011386 +36 -0.1718774 +37 -0.101309 +38 -0.01625399 +39 -0.01184537 +40 -0.007436744 +41 -0.002058063 +42 -0.0004106382 +43 0.001236786 +44 0.0001967357 +45 0.0005003017 +46 0.0008038677 +47 0.0003605153 +48 -0.0002446994 +49 -0.0008499141 +50 -0.0002084742 +51 -0.0008951707 +52 -0.001581867 +53 -0.0002676502 +54 -0.001029873 +55 -0.001792095 +56 -0.0005644231 +57 -0.00188881 +58 -0.003213196 +59 -0.00174609 +Maximum potential change = 0.002795893 +Maximum charge distribution change = 0.006352592 + +Current early stop count is: 0 + +Starting outer iteration number: 61 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998574 +2 4.002608 +3 0 +4 3.999044 +5 4.004221 +6 0 +7 3.999431 +8 4.005439 +9 0 +10 4.000519 +11 4.00365 +12 0 +13 4.000591 +14 4.002203 +15 0 +16 4.000358 +17 4.001349 +18 0 +19 4.000389 +20 4.000802 +21 0 +22 4.000857 +23 3.993324 +24 0 +25 4.000533 +26 3.985314 +27 0 +28 3.999871 +29 3.956371 +30 0 +31 3.999433 +32 3.867481 +33 0 +34 4.002645 +35 3.196211 +36 0 +37 33.46831 +38 14.98854 +39 28.65752 +40 0 +41 13.926 +42 28.47228 +43 0 +44 13.79298 +45 28.42195 +46 0 +47 13.79555 +48 28.41309 +49 0 +50 13.82573 +51 28.42622 +52 0 +53 13.83128 +54 28.42419 +55 0 +56 13.84066 +57 28.433 +58 0 +59 13.85118 +60 28.45549 + +Charge difference profile (A^-1): +1 0.0002747279 +2 -0.003809539 +3 0 +4 -0.0001873139 +5 -0.005435966 +6 0 +7 -0.0005830729 +8 -0.00664015 +9 0 +10 -0.001661668 +11 -0.004865172 +12 0 +13 -0.001742616 +14 -0.003403944 +15 0 +16 -0.001501285 +17 -0.002564009 +18 0 +19 -0.001540329 +20 -0.002003132 +21 0 +22 -0.001999878 +23 0.005461347 +24 0 +25 -0.001685098 +26 0.01348505 +27 0 +28 -0.001013493 +29 0.04241388 +30 0 +31 -0.0005848845 +32 0.1313179 +33 0 +34 -0.003788116 +35 0.8025741 +36 0 +37 -5.04574 +38 -1.172237 +39 -0.2321353 +40 0 +41 -0.1156538 +42 -0.04970582 +43 0 +44 0.02332548 +45 0.003438137 +46 0 +47 0.01479879 +48 0.009479441 +49 0 +50 -0.00943047 +51 -0.0008294711 +52 0 +53 -0.02093646 +54 -0.001621957 +55 0 +56 -0.02435538 +57 -0.007608802 +58 0 +59 -0.04083474 +60 -0.03292069 + + +Inner cycle number 1: +Max det_pot = 0.003181929 + +Inner cycle number 2: +Max det_pot = 0.002735789 + +Inner cycle number 3: +Max det_pot = 0.002490402 + +Inner cycle number 4: +Max det_pot = 0.002264709 + +Inner cycle number 5: +Max det_pot = 0.002057535 + +Inner cycle number 6: +Max det_pot = 0.001867703 + +Inner cycle number 7: +Max det_pot = 0.001694045 + +Inner cycle number 8: +Max det_pot = 0.001535424 + +Inner cycle number 9: +Max det_pot = 0.001390737 + +Inner cycle number 10: +Max det_pot = 0.001258926 + +Inner cycle number 11: +Max det_pot = 0.001138983 + +Inner cycle number 12: +Max det_pot = 0.001029953 + +Inner cycle number 13: +Max det_pot = 0.0009309382 + +Inner cycle number 14: +Max det_pot = 0.0008410953 + +Inner cycle number 15: +Max det_pot = 0.0007596389 + +Inner cycle number 16: +Max det_pot = 0.0006858387 + +Inner cycle number 17: +Max det_pot = 0.0006190182 + +Inner cycle number 18: +Max det_pot = 0.0005585527 + +Inner cycle number 19: +Max det_pot = 0.0005038666 + +Inner cycle number 20: +Max det_pot = 0.0004544313 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0004817856 +1 -0.0006198674 +2 -0.0005033343 +3 -0.0005143859 +4 -0.0007999867 +5 -0.0006471389 +6 -0.0006514105 +7 -0.0009682328 +8 -0.0007234802 +9 -0.0006533443 +10 -0.0008040329 +11 -0.0005632308 +12 -0.0004850033 +13 -0.0005805023 +14 -0.0003652733 +15 -0.0002930838 +16 -0.0003831733 +17 -0.0001558428 +18 -6.133901e-05 +19 -0.0001077418 +20 0.0003062314 +21 0.0006444016 +22 0.001063203 +23 0.001491441 +24 0.001999409 +25 0.002990125 +26 0.004131172 +27 0.005857756 +28 0.009536704 +29 0.01295848 +30 0.01837801 +31 0.02930456 +32 0.03472136 +33 0.04237549 +34 0.05173802 +35 -0.03124099 +36 -0.1743798 +37 -0.1028362 +38 -0.0166602 +39 -0.01212875 +40 -0.007597295 +41 -0.002104318 +42 -0.0004252782 +43 0.001253762 +44 0.0002031932 +45 0.0005118558 +46 0.0008205184 +47 0.0003667035 +48 -0.00024466 +49 -0.0008560235 +50 -0.0002130429 +51 -0.0009064928 +52 -0.001599943 +53 -0.0002750357 +54 -0.001045087 +55 -0.001815139 +56 -0.0005774436 +57 -0.001916228 +58 -0.003255012 +59 -0.001777982 +Maximum potential change = 0.00278195 +Maximum charge distribution change = 0.009375459 + +Current early stop count is: 0 + +Starting outer iteration number: 62 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998569 +2 4.00227 +3 0 +4 3.999036 +5 4.003713 +6 0 +7 3.99942 +8 4.004749 +9 0 +10 4.000506 +11 4.002947 +12 0 +13 4.000577 +14 4.001461 +15 0 +16 4.000342 +17 4.000479 +18 0 +19 4.000368 +20 3.999578 +21 0 +22 4.000833 +23 3.992044 +24 0 +25 4.000505 +26 3.983526 +27 0 +28 3.999853 +29 3.954699 +30 0 +31 3.999484 +32 3.865404 +33 0 +34 4.00273 +35 3.193896 +36 0 +37 33.4683 +38 14.98753 +39 28.65904 +40 0 +41 13.92732 +42 28.47269 +43 0 +44 13.79331 +45 28.42198 +46 0 +47 13.79565 +48 28.41309 +49 0 +50 13.82547 +51 28.42615 +52 0 +53 13.83081 +54 28.42413 +55 0 +56 13.84006 +57 28.43291 +58 0 +59 13.85055 +60 28.4554 + +Charge difference profile (A^-1): +1 0.0002791314 +2 -0.00347163 +3 0 +4 -0.0001790945 +5 -0.004928207 +6 0 +7 -0.000571416 +8 -0.005950276 +9 0 +10 -0.001648843 +11 -0.004162584 +12 0 +13 -0.001728906 +14 -0.002662133 +15 0 +16 -0.001484971 +17 -0.001694372 +18 0 +19 -0.001519258 +20 -0.0007797798 +21 0 +22 -0.001975385 +23 0.006741367 +24 0 +25 -0.00165619 +26 0.01527287 +27 0 +28 -0.000995456 +29 0.04408608 +30 0 +31 -0.0006352824 +32 0.133395 +33 0 +34 -0.003872783 +35 0.8048888 +36 0 +37 -5.04573 +38 -1.17123 +39 -0.2336531 +40 0 +41 -0.1169761 +42 -0.05011723 +43 0 +44 0.02298939 +45 0.003412999 +46 0 +47 0.0146952 +48 0.009475085 +49 0 +50 -0.009170592 +51 -0.0007621814 +52 0 +53 -0.02046452 +54 -0.001561985 +55 0 +56 -0.02376295 +57 -0.007521694 +58 0 +59 -0.04020425 +60 -0.03282746 + + +Inner cycle number 1: +Max det_pot = 0.003189134 + +Inner cycle number 2: +Max det_pot = 0.002727861 + +Inner cycle number 3: +Max det_pot = 0.002483103 + +Inner cycle number 4: +Max det_pot = 0.002258003 + +Inner cycle number 5: +Max det_pot = 0.002051386 + +Inner cycle number 6: +Max det_pot = 0.001862073 + +Inner cycle number 7: +Max det_pot = 0.001688899 + +Inner cycle number 8: +Max det_pot = 0.001530728 + +Inner cycle number 9: +Max det_pot = 0.001386456 + +Inner cycle number 10: +Max det_pot = 0.001255029 + +Inner cycle number 11: +Max det_pot = 0.001135439 + +Inner cycle number 12: +Max det_pot = 0.001026733 + +Inner cycle number 13: +Max det_pot = 0.000928015 + +Inner cycle number 14: +Max det_pot = 0.000838444 + +Inner cycle number 15: +Max det_pot = 0.000757236 + +Inner cycle number 16: +Max det_pot = 0.0006836625 + +Inner cycle number 17: +Max det_pot = 0.0006170484 + +Inner cycle number 18: +Max det_pot = 0.0005567708 + +Inner cycle number 19: +Max det_pot = 0.0005022555 + +Inner cycle number 20: +Max det_pot = 0.0004529752 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0004946806 +1 -0.0006256109 +2 -0.0005174654 +3 -0.0005301481 +4 -0.0008045025 +5 -0.0006643047 +6 -0.0006712199 +7 -0.0009721936 +8 -0.0007422757 +9 -0.0006741744 +10 -0.0008073652 +11 -0.0005805888 +12 -0.0005035969 +13 -0.0005803803 +14 -0.0003802006 +15 -0.0003093912 +16 -0.0003781813 +17 -0.0001690866 +18 -7.595396e-05 +19 -9.182679e-05 +20 0.0003006631 +21 0.0006399348 +22 0.001094724 +23 0.001504998 +24 0.00202085 +25 0.003070799 +26 0.004207321 +27 0.005967143 +28 0.009742311 +29 0.01320232 +30 0.0186866 +31 0.0296967 +32 0.03497816 +33 0.04243828 +34 0.05140097 +35 -0.03237007 +36 -0.1768751 +37 -0.1043619 +38 -0.01707061 +39 -0.01241529 +40 -0.00775997 +41 -0.002151145 +42 -0.0004405898 +43 0.001269965 +44 0.0002096753 +45 0.0005233277 +46 0.0008369801 +47 0.0003729078 +48 -0.0002443059 +49 -0.0008615196 +50 -0.000217565 +51 -0.0009172725 +52 -0.00161698 +53 -0.0002824077 +54 -0.001059689 +55 -0.00183697 +56 -0.0005904472 +57 -0.00194301 +58 -0.003295572 +59 -0.001809844 +Maximum potential change = 0.002773546 +Maximum charge distribution change = 0.002571895 + +Current early stop count is: 0 + +Starting outer iteration number: 63 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998566 +2 4.001936 +3 0 +4 3.999029 +5 4.003209 +6 0 +7 3.999409 +8 4.004063 +9 0 +10 4.000493 +11 4.002246 +12 0 +13 4.000564 +14 4.000721 +15 0 +16 4.000326 +17 3.999615 +18 0 +19 4.000347 +20 3.998357 +21 0 +22 4.000808 +23 3.990763 +24 0 +25 4.000476 +26 3.981733 +27 0 +28 3.999835 +29 3.953033 +30 0 +31 3.999534 +32 3.86333 +33 0 +34 4.002812 +35 3.191576 +36 0 +37 33.46532 +38 14.98434 +39 28.65967 +40 0 +41 13.92751 +42 28.47283 +43 0 +44 13.79277 +45 28.42187 +46 0 +47 13.79518 +48 28.41305 +49 0 +50 13.82557 +51 28.4262 +52 0 +53 13.83128 +54 28.42423 +55 0 +56 13.84081 +57 28.43307 +58 0 +59 13.85126 +60 28.45549 + +Charge difference profile (A^-1): +1 0.000282856 +2 -0.003137516 +3 0 +4 -0.0001713921 +5 -0.004424317 +6 0 +7 -0.0005602099 +8 -0.005263878 +9 0 +10 -0.001636342 +11 -0.003461465 +12 0 +13 -0.001715452 +14 -0.001922758 +15 0 +16 -0.001468843 +17 -0.0008297952 +18 0 +19 -0.001498301 +20 0.0004414682 +21 0 +22 -0.001950773 +23 0.008022189 +24 0 +25 -0.001627285 +26 0.01706531 +27 0 +28 -0.0009776854 +29 0.04575192 +30 0 +31 -0.0006860236 +32 0.1354689 +33 0 +34 -0.003954537 +35 0.8072087 +36 0 +37 -5.042749 +38 -1.168042 +39 -0.2342777 +40 0 +41 -0.1171639 +42 -0.05026365 +43 0 +44 0.02353437 +45 0.003520631 +46 0 +47 0.01516253 +48 0.009518036 +49 0 +50 -0.009266945 +51 -0.0008113941 +52 0 +53 -0.02093619 +54 -0.001664855 +55 0 +56 -0.02450939 +57 -0.007681542 +58 0 +59 -0.04091151 +60 -0.03292377 + + +Inner cycle number 1: +Max det_pot = 0.003196885 + +Inner cycle number 2: +Max det_pot = 0.002718161 + +Inner cycle number 3: +Max det_pot = 0.002474173 + +Inner cycle number 4: +Max det_pot = 0.002249799 + +Inner cycle number 5: +Max det_pot = 0.002043863 + +Inner cycle number 6: +Max det_pot = 0.001855186 + +Inner cycle number 7: +Max det_pot = 0.001682605 + +Inner cycle number 8: +Max det_pot = 0.001524983 + +Inner cycle number 9: +Max det_pot = 0.00138122 + +Inner cycle number 10: +Max det_pot = 0.001250261 + +Inner cycle number 11: +Max det_pot = 0.001131103 + +Inner cycle number 12: +Max det_pot = 0.001022794 + +Inner cycle number 13: +Max det_pot = 0.0009244397 + +Inner cycle number 14: +Max det_pot = 0.0008352014 + +Inner cycle number 15: +Max det_pot = 0.0007542973 + +Inner cycle number 16: +Max det_pot = 0.000681001 + +Inner cycle number 17: +Max det_pot = 0.0006146395 + +Inner cycle number 18: +Max det_pot = 0.0005545916 + +Inner cycle number 19: +Max det_pot = 0.0005002852 + +Inner cycle number 20: +Max det_pot = 0.0004511945 +... converged at inner iteration number: 20 + +Converged potential from Poisson solver (V): +0 -0.0005067405 +1 -0.0006304526 +2 -0.0005307843 +3 -0.0005450941 +4 -0.0008077034 +5 -0.0006802759 +6 -0.0006898554 +7 -0.0009742846 +8 -0.000759556 +9 -0.0006937463 +10 -0.0008087922 +11 -0.0005964237 +12 -0.0005209012 +13 -0.0005782718 +14 -0.0003934926 +15 -0.0003242319 +16 -0.0003708647 +17 -0.000180294 +18 -8.85243e-05 +19 -7.246995e-05 +20 0.0002977964 +21 0.0006377421 +22 0.001129911 +23 0.001521715 +24 0.002045553 +25 0.003157136 +26 0.004288014 +27 0.006080378 +28 0.009953247 +29 0.01344931 +30 0.01899606 +31 0.03008841 +32 0.03522811 +33 0.04248963 +34 0.05105691 +35 -0.03350013 +36 -0.179361 +37 -0.1058823 +38 -0.01748431 +39 -0.01270355 +40 -0.007922797 +41 -0.002198301 +42 -0.000455731 +43 0.001286839 +44 0.00021629 +45 0.0005351999 +46 0.0008541098 +47 0.0003791611 +48 -0.0002440039 +49 -0.0008671689 +50 -0.0002221537 +51 -0.0009284493 +52 -0.001634745 +53 -0.0002899189 +54 -0.001074951 +55 -0.001859983 +56 -0.0006036547 +57 -0.001970436 +58 -0.003337217 +59 -0.001841848 +Maximum potential change = 0.002763264 +Maximum charge distribution change = 0.003541336 + +Current early stop count is: 0 + +Starting outer iteration number: 64 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998562 +2 4.001614 +3 0 +4 3.999021 +5 4.002722 +6 0 +7 3.999398 +8 4.003399 +9 0 +10 4.000481 +11 4.001565 +12 0 +13 4.000551 +14 4.000005 +15 0 +16 4.00031 +17 3.998781 +18 0 +19 4.000326 +20 3.997174 +21 0 +22 4.000783 +23 3.989518 +24 0 +25 4.000447 +26 3.979988 +27 0 +28 3.999818 +29 3.951429 +30 0 +31 3.999586 +32 3.86133 +33 0 +34 4.002891 +35 3.189312 +36 0 +37 33.4638 +38 14.98239 +39 28.66078 +40 0 +41 13.9283 +42 28.47312 +43 0 +44 13.79276 +45 28.42185 +46 0 +47 13.79509 +48 28.41305 +49 0 +50 13.82556 +51 28.4262 +52 0 +53 13.83132 +54 28.42426 +55 0 +56 13.84086 +57 28.4331 +58 0 +59 13.85123 +60 28.45548 + +Charge difference profile (A^-1): +1 0.0002860085 +2 -0.00281525 +3 0 +4 -0.0001641525 +5 -0.003937507 +6 0 +7 -0.0005494574 +8 -0.004600004 +9 0 +10 -0.001624153 +11 -0.002780587 +12 0 +13 -0.001702277 +14 -0.001206147 +15 0 +16 -0.001452996 +17 3.90017e-06 +18 0 +19 -0.001477614 +20 0.001624407 +21 0 +22 -0.001926238 +23 0.009266897 +24 0 +25 -0.001598627 +26 0.01881014 +27 0 +28 -0.000960632 +29 0.04735611 +30 0 +31 -0.0007376217 +32 0.1374686 +33 0 +34 -0.00403385 +35 0.8094733 +36 0 +37 -5.041226 +38 -1.166093 +39 -0.2353889 +40 0 +41 -0.1179485 +42 -0.05055008 +43 0 +44 0.02354291 +45 0.003536135 +46 0 +47 0.01525323 +48 0.009524101 +49 0 +50 -0.009257396 +51 -0.0008150708 +52 0 +53 -0.02097058 +54 -0.001689453 +55 0 +56 -0.02456059 +57 -0.007709908 +58 0 +59 -0.04088181 +60 -0.03291321 + + +Inner cycle number 1: +Max det_pot = 0.003204751 + +Inner cycle number 2: +Max det_pot = 0.002709406 + +Inner cycle number 3: +Max det_pot = 0.002466115 + +Inner cycle number 4: +Max det_pot = 0.002242396 + +Inner cycle number 5: +Max det_pot = 0.002037075 + +Inner cycle number 6: +Max det_pot = 0.001848972 + +Inner cycle number 7: +Max det_pot = 0.001676926 + +Inner cycle number 8: +Max det_pot = 0.0015198 + +Inner cycle number 9: +Max det_pot = 0.001376496 + +Inner cycle number 10: +Max det_pot = 0.001245961 + +Inner cycle number 11: +Max det_pot = 0.001127193 + +Inner cycle number 12: +Max det_pot = 0.001019242 + +Inner cycle number 13: +Max det_pot = 0.0009212152 + +Inner cycle number 14: +Max det_pot = 0.000832277 + +Inner cycle number 15: +Max det_pot = 0.0007516471 + +Inner cycle number 16: +Max det_pot = 0.0006786008 + +Inner cycle number 17: +Max det_pot = 0.0006124671 + +Inner cycle number 18: +Max det_pot = 0.0005526265 + +Inner cycle number 19: +Max det_pot = 0.0004985084 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005179663 +1 -0.0006343754 +2 -0.0005426905 +3 -0.0005591768 +4 -0.000809648 +5 -0.0006943473 +6 -0.0007072565 +7 -0.0009746377 +8 -0.0007745704 +9 -0.0007119868 +10 -0.0008084487 +11 -0.0006100464 +12 -0.0005368458 +13 -0.0005743882 +14 -0.0004045849 +15 -0.0003375398 +16 -0.0003615727 +17 -0.0001890091 +18 -9.897756e-05 +19 -5.033477e-05 +20 0.0002976604 +21 0.0006378955 +22 0.001167825 +23 0.001540715 +24 0.002073551 +25 0.003247075 +26 0.004369293 +27 0.006197305 +28 0.01016503 +29 0.01368768 +30 0.01930576 +31 0.030472 +32 0.03545929 +33 0.04252938 +34 0.05071166 +35 -0.03461142 +36 -0.1817937 +37 -0.1073725 +38 -0.01789453 +39 -0.01298931 +40 -0.00808409 +41 -0.002245106 +42 -0.0004710031 +43 0.0013031 +44 0.0002228392 +45 0.0005468798 +46 0.0008709203 +47 0.0003853232 +48 -0.0002436635 +49 -0.0008726502 +50 -0.0002266848 +51 -0.0009393858 +52 -0.001652087 +53 -0.0002973644 +54 -0.001089914 +55 -0.001882463 +56 -0.0006167146 +57 -0.001997284 +58 -0.003377853 +59 -0.001873342 +Maximum potential change = 0.00270903 +Maximum charge distribution change = 0.00251618 + +Current early stop count is: 0 + +Starting outer iteration number: 65 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99856 +2 4.001309 +3 0 +4 3.999015 +5 4.002262 +6 0 +7 3.999388 +8 4.00277 +9 0 +10 4.00047 +11 4.000917 +12 0 +13 4.000538 +14 3.999324 +15 0 +16 4.000295 +17 3.997996 +18 0 +19 4.000306 +20 3.996053 +21 0 +22 4.00076 +23 3.988333 +24 0 +25 4.00042 +26 3.978323 +27 0 +28 3.999803 +29 3.949923 +30 0 +31 3.99964 +32 3.85945 +33 0 +34 4.002968 +35 3.187146 +36 0 +37 33.46336 +38 14.98146 +39 28.6622 +40 0 +41 13.92958 +42 28.4735 +43 0 +44 13.79302 +45 28.42186 +46 0 +47 13.79501 +48 28.41302 +49 0 +50 13.82506 +51 28.4261 +52 0 +53 13.83064 +54 28.42417 +55 0 +56 13.84026 +57 28.43303 +58 0 +59 13.85077 +60 28.45542 + +Charge difference profile (A^-1): +1 0.0002882176 +2 -0.002510694 +3 0 +4 -0.0001578005 +5 -0.003476988 +6 0 +7 -0.0005396302 +8 -0.003971623 +9 0 +10 -0.00161278 +11 -0.00213212 +12 0 +13 -0.001689924 +14 -0.0005257492 +15 0 +16 -0.001438055 +17 0.0007887594 +18 0 +19 -0.001457957 +20 0.002745215 +21 0 +22 -0.001902721 +23 0.01045225 +24 0 +25 -0.001571497 +26 0.02047558 +27 0 +28 -0.0009461025 +29 0.0488619 +30 0 +31 -0.0007920982 +32 0.1393481 +33 0 +34 -0.004110538 +35 0.8116385 +36 0 +37 -5.040787 +38 -1.165161 +39 -0.2368136 +40 0 +41 -0.11923 +42 -0.05093497 +43 0 +44 0.0232832 +45 0.003526891 +46 0 +47 0.01533846 +48 0.009547124 +49 0 +50 -0.008761106 +51 -0.0007069573 +52 0 +53 -0.02029429 +54 -0.001604487 +55 0 +56 -0.02396157 +57 -0.007636253 +58 0 +59 -0.0404177 +60 -0.03285395 + + +Inner cycle number 1: +Max det_pot = 0.003204352 + +Inner cycle number 2: +Max det_pot = 0.0027015 + +Inner cycle number 3: +Max det_pot = 0.002458836 + +Inner cycle number 4: +Max det_pot = 0.002235711 + +Inner cycle number 5: +Max det_pot = 0.002030945 + +Inner cycle number 6: +Max det_pot = 0.001843362 + +Inner cycle number 7: +Max det_pot = 0.001671799 + +Inner cycle number 8: +Max det_pot = 0.001515121 + +Inner cycle number 9: +Max det_pot = 0.001372231 + +Inner cycle number 10: +Max det_pot = 0.001242079 + +Inner cycle number 11: +Max det_pot = 0.001123662 + +Inner cycle number 12: +Max det_pot = 0.001016035 + +Inner cycle number 13: +Max det_pot = 0.0009183044 + +Inner cycle number 14: +Max det_pot = 0.0008296372 + +Inner cycle number 15: +Max det_pot = 0.0007492548 + +Inner cycle number 16: +Max det_pot = 0.0006764343 + +Inner cycle number 17: +Max det_pot = 0.0006105063 + +Inner cycle number 18: +Max det_pot = 0.0005508527 + +Inner cycle number 19: +Max det_pot = 0.0004969047 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005283672 +1 -0.0006375509 +2 -0.0005539714 +3 -0.0005724059 +4 -0.0008105265 +5 -0.0007074698 +6 -0.0007234345 +7 -0.0009734735 +8 -0.0007883568 +9 -0.0007289004 +10 -0.0008065253 +11 -0.0006224057 +12 -0.000551436 +13 -0.0005688677 +14 -0.0004142786 +15 -0.0003493242 +16 -0.0003503987 +17 -0.0001959148 +18 -0.0001073256 +19 -2.536811e-05 +20 0.0003000409 +21 0.0006403978 +22 0.001208857 +23 0.001562935 +24 0.00210483 +25 0.003341882 +26 0.004455726 +27 0.006317852 +28 0.01038132 +29 0.01393152 +30 0.0196156 +31 0.03085468 +32 0.03568679 +33 0.04255849 +34 0.05035849 +35 -0.03572669 +36 -0.1842236 +37 -0.1088636 +38 -0.01830925 +39 -0.01327843 +40 -0.008247603 +41 -0.002292513 +42 -0.0004868892 +43 0.001318734 +44 0.0002294321 +45 0.0005586089 +46 0.0008877858 +47 0.0003915288 +48 -0.000242899 +49 -0.0008773268 +50 -0.0002311571 +51 -0.000949729 +52 -0.001668301 +53 -0.0003048001 +54 -0.001104369 +55 -0.001903939 +56 -0.0006298006 +57 -0.002023753 +58 -0.003417705 +59 -0.001904894 +Maximum potential change = 0.0027008 +Maximum charge distribution change = 0.002405823 + +Current early stop count is: 0 + +Starting outer iteration number: 66 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998562 +2 4.001026 +3 0 +4 3.999013 +5 4.001833 +6 0 +7 3.999383 +8 4.002186 +9 0 +10 4.000463 +11 4.000307 +12 0 +13 4.00053 +14 3.998688 +15 0 +16 4.000285 +17 3.997275 +18 0 +19 4.000291 +20 3.995012 +21 0 +22 4.000741 +23 3.987222 +24 0 +25 4.000397 +26 3.976757 +27 0 +28 3.999794 +29 3.948555 +30 0 +31 3.9997 +32 3.857741 +33 0 +34 4.003046 +35 3.185107 +36 0 +37 33.46197 +38 14.98059 +39 28.6637 +40 0 +41 13.93096 +42 28.4739 +43 0 +44 13.79359 +45 28.42195 +46 0 +47 13.79522 +48 28.41304 +49 0 +50 13.82464 +51 28.42599 +52 0 +53 13.82987 +54 28.42407 +55 0 +56 13.83949 +57 28.43292 +58 0 +59 13.85015 +60 28.45534 + +Charge difference profile (A^-1): +1 0.000286289 +2 -0.002227163 +3 0 +4 -0.0001556825 +5 -0.003048485 +6 0 +7 -0.0005341552 +8 -0.003387382 +9 0 +10 -0.001605587 +11 -0.001522548 +12 0 +13 -0.001681803 +14 0.0001101855 +15 0 +16 -0.00142752 +17 0.001510132 +18 0 +19 -0.001442823 +20 0.00378651 +21 0 +22 -0.001883551 +23 0.01156334 +24 0 +25 -0.001549007 +26 0.02204148 +27 0 +28 -0.0009368416 +29 0.05022994 +30 0 +31 -0.0008518321 +32 0.1410576 +33 0 +34 -0.004189306 +35 0.8136779 +36 0 +37 -5.0394 +38 -1.16429 +39 -0.2383116 +40 0 +41 -0.1206096 +42 -0.05132713 +43 0 +44 0.02270678 +45 0.003434141 +46 0 +47 0.01512473 +48 0.00953017 +49 0 +50 -0.008333878 +51 -0.0006046015 +52 0 +53 -0.01952111 +54 -0.001499754 +55 0 +56 -0.0231917 +57 -0.007529362 +58 0 +59 -0.03979953 +60 -0.03276778 + + +Inner cycle number 1: +Max det_pot = 0.003204194 + +Inner cycle number 2: +Max det_pot = 0.002693065 + +Inner cycle number 3: +Max det_pot = 0.002451074 + +Inner cycle number 4: +Max det_pot = 0.00222858 + +Inner cycle number 5: +Max det_pot = 0.002024408 + +Inner cycle number 6: +Max det_pot = 0.001837379 + +Inner cycle number 7: +Max det_pot = 0.001666331 + +Inner cycle number 8: +Max det_pot = 0.001510131 + +Inner cycle number 9: +Max det_pot = 0.001367684 + +Inner cycle number 10: +Max det_pot = 0.00123794 + +Inner cycle number 11: +Max det_pot = 0.001119899 + +Inner cycle number 12: +Max det_pot = 0.001012615 + +Inner cycle number 13: +Max det_pot = 0.0009152011 + +Inner cycle number 14: +Max det_pot = 0.0008268229 + +Inner cycle number 15: +Max det_pot = 0.0007467045 + +Inner cycle number 16: +Max det_pot = 0.0006741247 + +Inner cycle number 17: +Max det_pot = 0.0006084159 + +Inner cycle number 18: +Max det_pot = 0.0005489619 + +Inner cycle number 19: +Max det_pot = 0.0004951951 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005379855 +1 -0.0006400666 +2 -0.0005645489 +3 -0.000584811 +4 -0.0008104895 +5 -0.0007195561 +6 -0.0007384214 +7 -0.0009710104 +8 -0.0008008273 +9 -0.0007445103 +10 -0.0008032165 +11 -0.0006334162 +12 -0.0005646951 +13 -0.0005619346 +14 -0.0004225071 +15 -0.0003596134 +16 -0.0003376593 +17 -0.0002009623 +18 -0.0001135955 +19 1.99346e-06 +20 0.0003049219 +21 0.0006452462 +22 0.001252583 +23 0.00158826 +24 0.002139401 +25 0.003440887 +26 0.004546734 +27 0.006442029 +28 0.01060107 +29 0.0141791 +30 0.0199256 +31 0.03123486 +32 0.03590893 +33 0.04257726 +34 0.04999737 +35 -0.03684408 +36 -0.1866456 +37 -0.1103527 +38 -0.01872778 +39 -0.01357045 +40 -0.008413128 +41 -0.002340444 +42 -0.0005035902 +43 0.001333264 +44 0.0002359911 +45 0.0005701002 +46 0.0009042093 +47 0.0003977343 +48 -0.0002418228 +49 -0.0008813799 +50 -0.0002355725 +51 -0.0009594494 +52 -0.001683326 +53 -0.0003122016 +54 -0.001118209 +55 -0.001924216 +56 -0.0006428675 +57 -0.002049703 +58 -0.003456538 +59 -0.001936425 +Maximum potential change = 0.002692023 +Maximum charge distribution change = 0.002266045 + +Current early stop count is: 0 + +Starting outer iteration number: 67 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998737 +2 4.000779 +3 0 +4 3.999192 +5 4.001457 +6 0 +7 3.999564 +8 4.001675 +9 0 +10 4.000637 +11 3.999753 +12 0 +13 4.000709 +14 3.99812 +15 0 +16 4.00047 +17 3.996673 +18 0 +19 4.000476 +20 3.994106 +21 0 +22 4.000918 +23 3.986228 +24 0 +25 4.000575 +26 3.975348 +27 0 +28 3.999997 +29 3.947613 +30 0 +31 3.999978 +32 3.856587 +33 0 +34 4.003333 +35 3.18333 +36 0 +37 33.47928 +38 15.00027 +39 28.6745 +40 0 +41 13.93237 +42 28.47487 +43 0 +44 13.79519 +45 28.42267 +46 0 +47 13.7961 +48 28.4133 +49 0 +50 13.82555 +51 28.42625 +52 0 +53 13.83066 +54 28.42423 +55 0 +56 13.84013 +57 28.43304 +58 0 +59 13.85043 +60 28.45536 + +Charge difference profile (A^-1): +1 0.0001113284 +2 -0.001980351 +3 0 +4 -0.0003351026 +5 -0.002672414 +6 0 +7 -0.0007153315 +8 -0.002876676 +9 0 +10 -0.001780076 +11 -0.0009682169 +12 0 +13 -0.001860134 +14 0.0006783283 +15 0 +16 -0.001612875 +17 0.002111953 +18 0 +19 -0.001627732 +20 0.00469277 +21 0 +22 -0.002060813 +23 0.01255672 +24 0 +25 -0.001726619 +26 0.02345053 +27 0 +28 -0.001139997 +29 0.05117156 +30 0 +31 -0.001129508 +32 0.1422121 +33 0 +34 -0.004475899 +35 0.8154547 +36 0 +37 -5.056709 +38 -1.183967 +39 -0.2491157 +40 0 +41 -0.122027 +42 -0.05229809 +43 0 +44 0.02111232 +45 0.002722605 +46 0 +47 0.01424289 +48 0.009272614 +49 0 +50 -0.009246276 +51 -0.0008624104 +52 0 +53 -0.02031318 +54 -0.001659834 +55 0 +56 -0.02382548 +57 -0.007650154 +58 0 +59 -0.0400859 +60 -0.03279339 + + +Inner cycle number 1: +Max det_pot = 0.003190806 + +Inner cycle number 2: +Max det_pot = 0.002696206 + +Inner cycle number 3: +Max det_pot = 0.002453965 + +Inner cycle number 4: +Max det_pot = 0.002231237 + +Inner cycle number 5: +Max det_pot = 0.002026844 + +Inner cycle number 6: +Max det_pot = 0.001839609 + +Inner cycle number 7: +Max det_pot = 0.00166837 + +Inner cycle number 8: +Max det_pot = 0.001511992 + +Inner cycle number 9: +Max det_pot = 0.001369381 + +Inner cycle number 10: +Max det_pot = 0.001239484 + +Inner cycle number 11: +Max det_pot = 0.001121303 + +Inner cycle number 12: +Max det_pot = 0.001013892 + +Inner cycle number 13: +Max det_pot = 0.0009163596 + +Inner cycle number 14: +Max det_pot = 0.0008278736 + +Inner cycle number 15: +Max det_pot = 0.0007476568 + +Inner cycle number 16: +Max det_pot = 0.0006749872 + +Inner cycle number 17: +Max det_pot = 0.0006091967 + +Inner cycle number 18: +Max det_pot = 0.0005496682 + +Inner cycle number 19: +Max det_pot = 0.0004958337 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005478317 +1 -0.0006421475 +2 -0.0005745831 +3 -0.000597442 +4 -0.0008098423 +5 -0.0007307835 +6 -0.0007533049 +7 -0.0009676579 +8 -0.0008121707 +9 -0.0007598643 +10 -0.0007988439 +11 -0.0006432568 +12 -0.0005777002 +13 -0.0005539678 +14 -0.0004294691 +15 -0.000369557 +16 -0.0003239711 +17 -0.0002043844 +18 -0.0001189656 +19 3.10444e-05 +20 0.0003120513 +21 0.000651307 +22 0.001298393 +23 0.001616447 +24 0.002176105 +25 0.003543267 +26 0.004641935 +27 0.006568521 +28 0.01082217 +29 0.01442962 +30 0.02023433 +31 0.03160973 +32 0.03612507 +33 0.04258475 +34 0.04962655 +35 -0.03796913 +36 -0.1890717 +37 -0.1118692 +38 -0.01915723 +39 -0.01386898 +40 -0.008580735 +41 -0.00238935 +42 -0.0005221013 +43 0.001345148 +44 0.0002420383 +45 0.0005806155 +46 0.0009191927 +47 0.000403751 +48 -0.0002415738 +49 -0.0008868985 +50 -0.0002402149 +51 -0.0009699246 +52 -0.001699634 +53 -0.000319781 +54 -0.001132652 +55 -0.001945522 +56 -0.0006560977 +57 -0.002075946 +58 -0.003495794 +59 -0.001968027 +Maximum potential change = 0.002695298 +Maximum charge distribution change = 0.02186341 + +Current early stop count is: 1 + +Starting outer iteration number: 68 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998576 +2 4.000524 +3 0 +4 3.999019 +5 4.001087 +6 0 +7 3.999383 +8 4.001179 +9 0 +10 4.000459 +11 3.999216 +12 0 +13 4.000525 +14 3.997573 +15 0 +16 4.000276 +17 3.996088 +18 0 +19 4.000274 +20 3.993238 +21 0 +22 4.000715 +23 3.985271 +24 0 +25 4.000367 +26 3.973986 +27 0 +28 3.999793 +29 3.946406 +30 0 +31 3.999838 +32 3.855047 +33 0 +34 4.003213 +35 3.181532 +36 0 +37 33.46208 +38 14.98046 +39 28.66764 +40 0 +41 13.93214 +42 28.47453 +43 0 +44 13.79378 +45 28.42212 +46 0 +47 13.79521 +48 28.4131 +49 0 +50 13.82531 +51 28.42618 +52 0 +53 13.8307 +54 28.42424 +55 0 +56 13.84024 +57 28.43307 +58 0 +59 13.85044 +60 28.45535 + +Charge difference profile (A^-1): +1 0.000272858 +2 -0.00172561 +3 0 +4 -0.0001620114 +5 -0.002302059 +6 0 +7 -0.0005346256 +8 -0.002379886 +9 0 +10 -0.001601791 +11 -0.0004307704 +12 0 +13 -0.001676712 +14 0.001225704 +15 0 +16 -0.001419053 +17 0.00269726 +18 0 +19 -0.001426079 +20 0.005560659 +21 0 +22 -0.001857988 +23 0.01351433 +24 0 +25 -0.001518217 +26 0.02481247 +27 0 +28 -0.0009356361 +29 0.05237844 +30 0 +31 -0.0009893594 +32 0.143752 +33 0 +34 -0.004355908 +35 0.8172529 +36 0 +37 -5.039512 +38 -1.16416 +39 -0.242256 +40 0 +41 -0.121793 +42 -0.05195939 +43 0 +44 0.022524 +45 0.003264611 +46 0 +47 0.01513461 +48 0.009469418 +49 0 +50 -0.009007789 +51 -0.0007928061 +52 0 +53 -0.02035533 +54 -0.001665561 +55 0 +56 -0.02393643 +57 -0.007684099 +58 0 +59 -0.04009643 +60 -0.03278077 + + +Inner cycle number 1: +Max det_pot = 0.003201546 + +Inner cycle number 2: +Max det_pot = 0.002678163 + +Inner cycle number 3: +Max det_pot = 0.002437359 + +Inner cycle number 4: +Max det_pot = 0.002215984 + +Inner cycle number 5: +Max det_pot = 0.002012861 + +Inner cycle number 6: +Max det_pot = 0.001826811 + +Inner cycle number 7: +Max det_pot = 0.001656674 + +Inner cycle number 8: +Max det_pot = 0.00150132 + +Inner cycle number 9: +Max det_pot = 0.001359654 + +Inner cycle number 10: +Max det_pot = 0.00123063 + +Inner cycle number 11: +Max det_pot = 0.001113252 + +Inner cycle number 12: +Max det_pot = 0.001006578 + +Inner cycle number 13: +Max det_pot = 0.000909722 + +Inner cycle number 14: +Max det_pot = 0.0008218542 + +Inner cycle number 15: +Max det_pot = 0.000742202 + +Inner cycle number 16: +Max det_pot = 0.0006700473 + +Inner cycle number 17: +Max det_pot = 0.0006047258 + +Inner cycle number 18: +Max det_pot = 0.000545624 + +Inner cycle number 19: +Max det_pot = 0.0004921774 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005558326 +1 -0.0006436347 +2 -0.0005838347 +3 -0.000608114 +4 -0.0008084802 +5 -0.0007409225 +6 -0.0007658501 +7 -0.0009633375 +8 -0.0008221758 +9 -0.0007727788 +10 -0.000793361 +11 -0.0006517052 +12 -0.0005882132 +13 -0.0005449238 +14 -0.0004349401 +15 -0.0003768172 +16 -0.0003092132 +17 -0.000205964 +18 -0.0001210622 +19 6.179504e-05 +20 0.0003216153 +21 0.0006609326 +22 0.001346306 +23 0.001647695 +24 0.002217332 +25 0.003648991 +26 0.004741447 +27 0.006699899 +28 0.01104639 +29 0.01468319 +30 0.02054445 +31 0.03198181 +32 0.03633549 +33 0.04258376 +34 0.0492471 +35 -0.03909263 +36 -0.1914787 +37 -0.1133536 +38 -0.01958337 +39 -0.01416559 +40 -0.008747819 +41 -0.002438174 +42 -0.0005394476 +43 0.001359279 +44 0.0002485952 +45 0.0005921141 +46 0.0009356331 +47 0.0004099535 +48 -0.0002409541 +49 -0.0008918617 +50 -0.0002448016 +51 -0.0009802997 +52 -0.001715798 +53 -0.0003273972 +54 -0.001147106 +55 -0.001966815 +56 -0.0006694057 +57 -0.002102153 +58 -0.0035349 +59 -0.001999661 +Maximum potential change = 0.002676521 +Maximum charge distribution change = 0.02200698 + +Current early stop count is: 0 + +Starting outer iteration number: 69 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998548 +2 4.000359 +3 0 +4 3.998986 +5 4.000849 +6 0 +7 3.999346 +8 4.000865 +9 0 +10 4.000421 +11 3.998811 +12 0 +13 4.000485 +14 3.997195 +15 0 +16 4.000232 +17 3.995803 +18 0 +19 4.000226 +20 3.992702 +21 0 +22 4.000663 +23 3.984584 +24 0 +25 4.000311 +26 3.972964 +27 0 +28 3.99975 +29 3.94599 +30 0 +31 3.999863 +32 3.854486 +33 0 +34 4.003251 +35 3.180303 +36 0 +37 33.45899 +38 14.97734 +39 28.66816 +40 0 +41 13.93279 +42 28.47476 +43 0 +44 13.79386 +45 28.42217 +46 0 +47 13.79504 +48 28.41309 +49 0 +50 13.82536 +51 28.42623 +52 0 +53 13.8307 +54 28.42426 +55 0 +56 13.84031 +57 28.43311 +58 0 +59 13.85042 +60 28.45534 + +Charge difference profile (A^-1): +1 0.0003004848 +2 -0.001560019 +3 0 +4 -0.0001288775 +5 -0.002063915 +6 0 +7 -0.0004975056 +8 -0.002066261 +9 0 +10 -0.001563694 +11 -2.622464e-05 +12 0 +13 -0.001636794 +14 0.001603913 +15 0 +16 -0.001375269 +17 0.002982119 +18 0 +19 -0.001377387 +20 0.006096719 +21 0 +22 -0.001805739 +23 0.01420129 +24 0 +25 -0.001462935 +26 0.02583481 +27 0 +28 -0.0008930855 +29 0.05279481 +30 0 +31 -0.001014757 +32 0.1443122 +33 0 +34 -0.004393808 +35 0.818482 +36 0 +37 -5.03642 +38 -1.161037 +39 -0.2427741 +40 0 +41 -0.1224391 +42 -0.05219439 +43 0 +44 0.02243809 +45 0.003214203 +46 0 +47 0.01530845 +48 0.00948004 +49 0 +50 -0.009062642 +51 -0.0008377073 +52 0 +53 -0.02035232 +54 -0.001686052 +55 0 +56 -0.02400675 +57 -0.007724974 +58 0 +59 -0.04007268 +60 -0.03276865 + + +Inner cycle number 1: +Max det_pot = 0.003198931 + +Inner cycle number 2: +Max det_pot = 0.002668853 + +Inner cycle number 3: +Max det_pot = 0.002428791 + +Inner cycle number 4: +Max det_pot = 0.002208116 + +Inner cycle number 5: +Max det_pot = 0.002005648 + +Inner cycle number 6: +Max det_pot = 0.001820211 + +Inner cycle number 7: +Max det_pot = 0.001650643 + +Inner cycle number 8: +Max det_pot = 0.001495817 + +Inner cycle number 9: +Max det_pot = 0.00135464 + +Inner cycle number 10: +Max det_pot = 0.001226066 + +Inner cycle number 11: +Max det_pot = 0.001109103 + +Inner cycle number 12: +Max det_pot = 0.001002809 + +Inner cycle number 13: +Max det_pot = 0.000906301 + +Inner cycle number 14: +Max det_pot = 0.000818752 + +Inner cycle number 15: +Max det_pot = 0.0007393909 + +Inner cycle number 16: +Max det_pot = 0.0006675018 + +Inner cycle number 17: +Max det_pot = 0.000602422 + +Inner cycle number 18: +Max det_pot = 0.0005435402 + +Inner cycle number 19: +Max det_pot = 0.0004902934 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005631088 +1 -0.0006449719 +2 -0.0005924245 +3 -0.0006179795 +4 -0.0008070461 +5 -0.0007501319 +6 -0.0007772633 +7 -0.0009589352 +8 -0.0008310338 +9 -0.0007844134 +10 -0.0007874095 +11 -0.0006589236 +12 -0.0005974299 +13 -0.0005356136 +14 -0.000439118 +15 -0.000382693 +16 -0.0002948243 +17 -0.0002059842 +18 -0.000121231 +19 9.265614e-05 +20 0.000333299 +21 0.0006728317 +22 0.001395039 +23 0.001681726 +24 0.002261751 +25 0.00375642 +26 0.004844845 +27 0.006834622 +28 0.01126966 +29 0.01493893 +30 0.02085428 +31 0.03234594 +32 0.03653941 +33 0.04257303 +34 0.04885565 +35 -0.04022086 +36 -0.1938778 +37 -0.1148356 +38 -0.02001313 +39 -0.01446458 +40 -0.008916024 +41 -0.00248746 +42 -0.00055732 +43 0.00137282 +44 0.0002551063 +45 0.000603611 +46 0.0009521157 +47 0.0004161626 +48 -0.0002403751 +49 -0.0008969128 +50 -0.0002494459 +51 -0.0009906558 +52 -0.001731866 +53 -0.000335073 +54 -0.001161593 +55 -0.001988113 +56 -0.0006828026 +57 -0.002128325 +58 -0.003573847 +59 -0.00203133 +Maximum potential change = 0.002666839 +Maximum charge distribution change = 0.003470779 + +Current early stop count is: 0 + +Starting outer iteration number: 70 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998541 +2 4.000328 +3 0 +4 3.998975 +5 4.000832 +6 0 +7 3.999332 +8 4.000871 +9 0 +10 4.000406 +11 3.998601 +12 0 +13 4.000469 +14 3.997097 +15 0 +16 4.000214 +17 3.996096 +18 0 +19 4.000203 +20 3.992773 +21 0 +22 4.000636 +23 3.98434 +24 0 +25 4.000282 +26 3.972468 +27 0 +28 3.999736 +29 3.946944 +30 0 +31 3.999918 +32 3.855568 +33 0 +34 4.003315 +35 3.180083 +36 0 +37 33.45954 +38 14.97964 +39 28.67109 +40 0 +41 13.93363 +42 28.47517 +43 0 +44 13.79478 +45 28.42258 +46 0 +47 13.79511 +48 28.41317 +49 0 +50 13.82574 +51 28.4264 +52 0 +53 13.83071 +54 28.4243 +55 0 +56 13.84046 +57 28.43319 +58 0 +59 13.85039 +60 28.45533 + +Charge difference profile (A^-1): +1 0.0003068773 +2 -0.001529254 +3 0 +4 -0.0001183119 +5 -0.002047308 +6 0 +7 -0.0004838159 +8 -0.002072445 +9 0 +10 -0.001548406 +11 0.0001841923 +12 0 +13 -0.001620346 +14 0.001701479 +15 0 +16 -0.001356416 +17 0.002688529 +18 0 +19 -0.001354475 +20 0.006025817 +21 0 +22 -0.001778829 +23 0.01444478 +24 0 +25 -0.001433867 +26 0.02633093 +27 0 +28 -0.0008791345 +29 0.05184092 +30 0 +31 -0.001069753 +32 0.1432303 +33 0 +34 -0.004457798 +35 0.8187017 +36 0 +37 -5.036971 +38 -1.163341 +39 -0.2457039 +40 0 +41 -0.1232872 +42 -0.05260336 +43 0 +44 0.02152505 +45 0.002806262 +46 0 +47 0.01523388 +48 0.009401613 +49 0 +50 -0.009438302 +51 -0.00101513 +52 0 +53 -0.02036034 +54 -0.0017286 +55 0 +56 -0.02415481 +57 -0.007803922 +58 0 +59 -0.04004685 +60 -0.0327624 + + +Inner cycle number 1: +Max det_pot = 0.003187012 + +Inner cycle number 2: +Max det_pot = 0.002661869 + +Inner cycle number 3: +Max det_pot = 0.002422365 + +Inner cycle number 4: +Max det_pot = 0.002202216 + +Inner cycle number 5: +Max det_pot = 0.00200024 + +Inner cycle number 6: +Max det_pot = 0.001815262 + +Inner cycle number 7: +Max det_pot = 0.001646122 + +Inner cycle number 8: +Max det_pot = 0.001491692 + +Inner cycle number 9: +Max det_pot = 0.001350881 + +Inner cycle number 10: +Max det_pot = 0.001222645 + +Inner cycle number 11: +Max det_pot = 0.001105992 + +Inner cycle number 12: +Max det_pot = 0.0009999836 + +Inner cycle number 13: +Max det_pot = 0.0009037372 + +Inner cycle number 14: +Max det_pot = 0.0008164272 + +Inner cycle number 15: +Max det_pot = 0.0007372844 + +Inner cycle number 16: +Max det_pot = 0.0006655943 + +Inner cycle number 17: +Max det_pot = 0.0006006957 + +Inner cycle number 18: +Max det_pot = 0.0005419788 + +Inner cycle number 19: +Max det_pot = 0.0004888818 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005698346 +1 -0.0006467411 +2 -0.0006004683 +3 -0.0006271998 +4 -0.0008065043 +5 -0.0007586007 +6 -0.0007877604 +7 -0.0009558528 +8 -0.000838998 +9 -0.0007949362 +10 -0.0007818208 +11 -0.0006650873 +12 -0.0006055462 +13 -0.0005272576 +14 -0.0004422587 +15 -0.0003875121 +16 -0.0002833593 +17 -0.000204905 +18 -0.0001198432 +19 0.0001209504 +20 0.0003466124 +21 0.000686708 +22 0.001442671 +23 0.001718152 +24 0.002309031 +25 0.003863258 +26 0.004951546 +27 0.006972006 +28 0.01148586 +29 0.01519553 +30 0.02116292 +31 0.03269474 +32 0.03673546 +33 0.0425521 +34 0.04844672 +35 -0.04135785 +36 -0.1962707 +37 -0.1163204 +38 -0.02044778 +39 -0.01476666 +40 -0.009085535 +41 -0.002537303 +42 -0.0005762947 +43 0.001384713 +44 0.0002613379 +45 0.00061485 +46 0.0009683622 +47 0.0004223226 +48 -0.0002400924 +49 -0.0009025073 +50 -0.0002542421 +51 -0.001001053 +52 -0.001747864 +53 -0.0003428239 +54 -0.001176184 +55 -0.002009545 +56 -0.000696317 +57 -0.002154478 +58 -0.003612639 +59 -0.002063035 +Maximum potential change = 0.002659581 +Maximum charge distribution change = 0.003255361 + +Current early stop count is: 0 + +Starting outer iteration number: 71 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998538 +2 4.000826 +3 0 +4 3.998969 +5 4.001691 +6 0 +7 3.999323 +8 4.002144 +9 0 +10 4.000395 +11 3.999095 +12 0 +13 4.000457 +14 3.99808 +15 0 +16 4.0002 +17 3.998762 +18 0 +19 4.000186 +20 3.995255 +21 0 +22 4.000615 +23 3.985763 +24 0 +25 4.00026 +26 3.973874 +27 0 +28 3.999731 +29 3.953499 +30 0 +31 3.999983 +32 3.863307 +33 0 +34 4.003386 +35 3.183876 +36 0 +37 33.4665 +38 14.99483 +39 28.67982 +40 0 +41 13.93474 +42 28.47597 +43 0 +44 13.79849 +45 28.42425 +46 0 +47 13.7958 +48 28.41355 +49 0 +50 13.82751 +51 28.42716 +52 0 +53 13.83085 +54 28.42447 +55 0 +56 13.84114 +57 28.43349 +58 0 +59 13.85045 +60 28.45539 + +Charge difference profile (A^-1): +1 0.0003099513 +2 -0.00202786 +3 0 +4 -0.0001116934 +5 -0.002905862 +6 0 +7 -0.0004745355 +8 -0.003345611 +9 0 +10 -0.001537507 +11 -0.0003098379 +12 0 +13 -0.001608513 +14 0.0007183669 +15 0 +16 -0.001342922 +17 2.259557e-05 +18 0 +19 -0.001337631 +20 0.00354346 +21 0 +22 -0.001757961 +23 0.01302138 +24 0 +25 -0.001411529 +26 0.02492483 +27 0 +28 -0.0008737326 +29 0.04528566 +30 0 +31 -0.001134514 +32 0.1354919 +33 0 +34 -0.004528532 +35 0.8149086 +36 0 +37 -5.043933 +38 -1.178531 +39 -0.2544309 +40 0 +41 -0.1243949 +42 -0.05340341 +43 0 +44 0.01781013 +45 0.001141445 +46 0 +47 0.01455003 +48 0.009024711 +49 0 +50 -0.01121359 +51 -0.001770691 +52 0 +53 -0.0205046 +54 -0.001895973 +55 0 +56 -0.02484124 +57 -0.008100145 +58 0 +59 -0.04009902 +60 -0.03281791 + + +Inner cycle number 1: +Max det_pot = 0.003147779 + +Inner cycle number 2: +Max det_pot = 0.002659012 + +Inner cycle number 3: +Max det_pot = 0.002419737 + +Inner cycle number 4: +Max det_pot = 0.002199804 + +Inner cycle number 5: +Max det_pot = 0.00199803 + +Inner cycle number 6: +Max det_pot = 0.00181324 + +Inner cycle number 7: +Max det_pot = 0.001644276 + +Inner cycle number 8: +Max det_pot = 0.001490008 + +Inner cycle number 9: +Max det_pot = 0.001349346 + +Inner cycle number 10: +Max det_pot = 0.001221249 + +Inner cycle number 11: +Max det_pot = 0.001104723 + +Inner cycle number 12: +Max det_pot = 0.0009988312 + +Inner cycle number 13: +Max det_pot = 0.0009026916 + +Inner cycle number 14: +Max det_pot = 0.0008154792 + +Inner cycle number 15: +Max det_pot = 0.0007364255 + +Inner cycle number 16: +Max det_pot = 0.0006648166 + +Inner cycle number 17: +Max det_pot = 0.0005999921 + +Inner cycle number 18: +Max det_pot = 0.0005413424 + +Inner cycle number 19: +Max det_pot = 0.0004883066 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005764256 +1 -0.0006514121 +2 -0.0006083593 +3 -0.0006361527 +4 -0.0008109234 +5 -0.0007669672 +6 -0.0007978936 +7 -0.0009599829 +8 -0.0008469255 +9 -0.0008047149 +10 -0.0007798531 +11 -0.0006707298 +12 -0.0006130369 +13 -0.000524876 +14 -0.0004452057 +15 -0.0003922519 +16 -0.0002858805 +17 -0.0002043778 +18 -0.000117982 +19 0.0001354407 +20 0.0003598914 +21 0.0007017553 +22 0.001481463 +23 0.001755743 +24 0.002358304 +25 0.003960649 +26 0.005059851 +27 0.007109782 +28 0.01166863 +29 0.01544856 +30 0.02146743 +31 0.03299648 +32 0.03691872 +33 0.04251882 +34 0.0479967 +35 -0.04252003 +36 -0.1986614 +37 -0.1178257 +38 -0.02089158 +39 -0.01507416 +40 -0.009256746 +41 -0.002587999 +42 -0.0005986466 +43 0.001390706 +44 0.0002663354 +45 0.0006248945 +46 0.0009834535 +47 0.0004282034 +48 -0.0002412888 +49 -0.0009107809 +50 -0.0002596307 +51 -0.001011819 +52 -0.001764007 +53 -0.0003507456 +54 -0.001191342 +55 -0.002031939 +56 -0.0007101149 +57 -0.002180758 +58 -0.003651401 +59 -0.002094824 +Maximum potential change = 0.002656617 +Maximum charge distribution change = 0.01687848 + +Current early stop count is: 0 + +Starting outer iteration number: 72 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998538 +2 4.001047 +3 0 +4 3.998966 +5 4.002087 +6 0 +7 3.999318 +8 4.002744 +9 0 +10 4.000389 +11 3.999217 +12 0 +13 4.00045 +14 3.99849 +15 0 +16 4.000194 +17 4.00016 +18 0 +19 4.000178 +20 3.996447 +21 0 +22 4.000603 +23 3.986294 +24 0 +25 4.000248 +26 3.974257 +27 0 +28 3.99974 +29 3.957037 +30 0 +31 4.000066 +32 3.867448 +33 0 +34 4.003471 +35 3.185485 +36 0 +37 33.47031 +38 15.00347 +39 28.68557 +40 0 +41 13.93576 +42 28.47664 +43 0 +44 13.80105 +45 28.42536 +46 0 +47 13.79624 +48 28.41388 +49 0 +50 13.829 +51 28.42777 +52 0 +53 13.831 +54 28.4247 +55 0 +56 13.842 +57 28.43384 +58 0 +59 13.85057 +60 28.45556 + +Charge difference profile (A^-1): +1 0.0003103002 +2 -0.002248363 +3 0 +4 -0.000108935 +5 -0.003302179 +6 0 +7 -0.0004700605 +8 -0.003945382 +9 0 +10 -0.001531665 +11 -0.0004320016 +12 0 +13 -0.001602062 +14 0.0003085615 +15 0 +16 -0.001336619 +17 -0.001375341 +18 0 +19 -0.001329637 +20 0.002351587 +21 0 +22 -0.001746066 +23 0.01249038 +24 0 +25 -0.001399215 +26 0.02454196 +27 0 +28 -0.0008830486 +29 0.0417482 +30 0 +31 -0.001217981 +32 0.1313506 +33 0 +34 -0.004613731 +35 0.8133003 +36 0 +37 -5.047743 +38 -1.18717 +39 -0.2601825 +40 0 +41 -0.1254147 +42 -0.05407468 +43 0 +44 0.01524733 +45 2.476641e-05 +46 0 +47 0.01410427 +48 0.008692906 +49 0 +50 -0.01270255 +51 -0.002380871 +52 0 +53 -0.02065697 +54 -0.002125975 +55 0 +56 -0.0257012 +57 -0.008447022 +58 0 +59 -0.04022101 +60 -0.03298742 + + +Inner cycle number 1: +Max det_pot = 0.003099386 + +Inner cycle number 2: +Max det_pot = 0.002654313 + +Inner cycle number 3: +Max det_pot = 0.002415414 + +Inner cycle number 4: +Max det_pot = 0.002195834 + +Inner cycle number 5: +Max det_pot = 0.001994393 + +Inner cycle number 6: +Max det_pot = 0.001809912 + +Inner cycle number 7: +Max det_pot = 0.001641235 + +Inner cycle number 8: +Max det_pot = 0.001487234 + +Inner cycle number 9: +Max det_pot = 0.00134682 + +Inner cycle number 10: +Max det_pot = 0.001218949 + +Inner cycle number 11: +Max det_pot = 0.001102633 + +Inner cycle number 12: +Max det_pot = 0.0009969326 + +Inner cycle number 13: +Max det_pot = 0.0009009687 + +Inner cycle number 14: +Max det_pot = 0.0008139171 + +Inner cycle number 15: +Max det_pot = 0.0007350101 + +Inner cycle number 16: +Max det_pot = 0.0006635351 + +Inner cycle number 17: +Max det_pot = 0.0005988324 + +Inner cycle number 18: +Max det_pot = 0.0005402935 + +Inner cycle number 19: +Max det_pot = 0.0004873583 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005829588 +1 -0.0006571232 +2 -0.0006161567 +3 -0.000644929 +4 -0.0008172022 +5 -0.0007753194 +6 -0.0008077948 +7 -0.0009668163 +8 -0.0008548977 +9 -0.000813873 +10 -0.0007790047 +11 -0.0006759377 +12 -0.0006200231 +13 -0.0005246257 +14 -0.0004481004 +15 -0.0003971111 +16 -0.000293914 +17 -0.0002045668 +18 -0.0001159136 +19 0.0001447523 +20 0.0003729834 +21 0.0007177421 +22 0.001517407 +23 0.001794349 +24 0.002409334 +25 0.004055442 +26 0.005169438 +27 0.007247526 +28 0.01183817 +29 0.01569777 +30 0.02176714 +31 0.0332756 +32 0.03708913 +33 0.04247283 +34 0.04752406 +35 -0.04369485 +36 -0.2010475 +37 -0.1193401 +38 -0.0213418 +39 -0.01538564 +40 -0.009429487 +41 -0.002639427 +42 -0.0006231693 +43 0.001393088 +44 0.0002706099 +45 0.0006342374 +46 0.000997865 +47 0.0004338593 +48 -0.0002435937 +49 -0.0009210467 +50 -0.0002654594 +51 -0.001022874 +52 -0.001780288 +53 -0.0003588778 +54 -0.001207177 +55 -0.002055477 +56 -0.0007242207 +57 -0.002207226 +58 -0.003690231 +59 -0.002126779 +Maximum potential change = 0.002651737 +Maximum charge distribution change = 0.009598555 + +Current early stop count is: 0 + +Starting outer iteration number: 73 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998539 +2 4.000284 +3 0 +4 3.998965 +5 4.000824 +6 0 +7 3.999316 +8 4.000899 +9 0 +10 4.000385 +11 3.99811 +12 0 +13 4.000446 +14 3.996877 +15 0 +16 4.000191 +17 3.996788 +18 0 +19 4.000174 +20 3.992902 +21 0 +22 4.000596 +23 3.983709 +24 0 +25 4.00024 +26 3.971171 +27 0 +28 3.999757 +29 3.949038 +30 0 +31 4.000159 +32 3.857891 +33 0 +34 4.003563 +35 3.179069 +36 0 +37 33.46089 +38 14.98449 +39 28.67892 +40 0 +41 13.93628 +42 28.47643 +43 0 +44 13.79713 +45 28.42361 +46 0 +47 13.79532 +48 28.41345 +49 0 +50 13.82688 +51 28.42693 +52 0 +53 13.83074 +54 28.42451 +55 0 +56 13.84114 +57 28.43352 +58 0 +59 13.85038 +60 28.45544 + +Charge difference profile (A^-1): +1 0.0003096708 +2 -0.001485774 +3 0 +4 -0.0001077189 +5 -0.002038764 +6 0 +7 -0.0004676877 +8 -0.002100161 +9 0 +10 -0.001528087 +11 0.0006744933 +12 0 +13 -0.001597973 +14 0.001921252 +15 0 +16 -0.00133362 +17 0.001996672 +18 0 +19 -0.001325905 +20 0.005896389 +21 0 +22 -0.00173864 +23 0.01507597 +24 0 +25 -0.001392067 +26 0.0276275 +27 0 +28 -0.0009002056 +29 0.04974705 +30 0 +31 -0.001311056 +32 0.1409074 +33 0 +34 -0.004705563 +35 0.8197155 +36 0 +37 -5.038317 +38 -1.168194 +39 -0.253529 +40 0 +41 -0.1259278 +42 -0.05385908 +43 0 +44 0.01917322 +45 0.001777316 +46 0 +47 0.01502588 +48 0.009120709 +49 0 +50 -0.0105836 +51 -0.001538163 +52 0 +53 -0.02039626 +54 -0.001943592 +55 0 +56 -0.02484193 +57 -0.008131485 +58 0 +59 -0.0400302 +60 -0.03286647 + + +Inner cycle number 1: +Max det_pot = 0.00308425 + +Inner cycle number 2: +Max det_pot = 0.002641361 + +Inner cycle number 3: +Max det_pot = 0.002403496 + +Inner cycle number 4: +Max det_pot = 0.002184891 + +Inner cycle number 5: +Max det_pot = 0.001984362 + +Inner cycle number 6: +Max det_pot = 0.001800734 + +Inner cycle number 7: +Max det_pot = 0.001632849 + +Inner cycle number 8: +Max det_pot = 0.001479583 + +Inner cycle number 9: +Max det_pot = 0.001339848 + +Inner cycle number 10: +Max det_pot = 0.001212604 + +Inner cycle number 11: +Max det_pot = 0.001096864 + +Inner cycle number 12: +Max det_pot = 0.0009916928 + +Inner cycle number 13: +Max det_pot = 0.0008962136 + +Inner cycle number 14: +Max det_pot = 0.0008096053 + +Inner cycle number 15: +Max det_pot = 0.0007311031 + +Inner cycle number 16: +Max det_pot = 0.0006599972 + +Inner cycle number 17: +Max det_pot = 0.0005956306 + +Inner cycle number 18: +Max det_pot = 0.0005373975 + +Inner cycle number 19: +Max det_pot = 0.0004847402 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005889401 +1 -0.0006590803 +2 -0.0006233707 +3 -0.0006530908 +4 -0.0008172602 +5 -0.0007828344 +6 -0.0008168124 +7 -0.0009644561 +8 -0.0008617481 +9 -0.0008220696 +10 -0.0007732896 +11 -0.0006801166 +12 -0.0006259795 +13 -0.0005166567 +14 -0.0004499005 +15 -0.0004008133 +16 -0.0002842435 +17 -0.0002030989 +18 -0.0001123256 +19 0.0001719462 +20 0.0003882013 +21 0.0007355475 +22 0.001565711 +23 0.001835511 +24 0.002463036 +25 0.004164569 +26 0.005282205 +27 0.00738832 +28 0.01205093 +29 0.01594954 +30 0.02206597 +31 0.03360003 +32 0.03725432 +33 0.04241736 +34 0.04707854 +35 -0.04484774 +36 -0.2034206 +37 -0.1208251 +38 -0.02178918 +39 -0.01569607 +40 -0.009602957 +41 -0.002690904 +42 -0.0006445142 +43 0.001401876 +44 0.0002763444 +45 0.0006450296 +46 0.001013715 +47 0.000439882 +48 -0.000243905 +49 -0.000927692 +50 -0.0002706113 +51 -0.001033334 +52 -0.001796056 +53 -0.0003668943 +54 -0.001222165 +55 -0.002077436 +56 -0.0007381156 +57 -0.002233373 +58 -0.00372863 +59 -0.002158665 +Maximum potential change = 0.002638272 +Maximum charge distribution change = 0.02108489 + +Current early stop count is: 0 + +Starting outer iteration number: 74 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99854 +2 4.001048 +3 0 +4 3.998963 +5 4.001999 +6 0 +7 3.999313 +8 4.002483 +9 0 +10 4.00038 +11 3.999095 +12 0 +13 4.000441 +14 3.998276 +15 0 +16 4.000185 +17 3.999535 +18 0 +19 4.000166 +20 3.995686 +21 0 +22 4.000584 +23 3.985689 +24 0 +25 4.000229 +26 3.973344 +27 0 +28 3.999766 +29 3.954915 +30 0 +31 4.000239 +32 3.864785 +33 0 +34 4.003642 +35 3.182955 +36 0 +37 33.46581 +38 14.99441 +39 28.68524 +40 0 +41 13.93733 +42 28.47708 +43 0 +44 13.7995 +45 28.42467 +46 0 +47 13.79577 +48 28.41369 +49 0 +50 13.82794 +51 28.42739 +52 0 +53 13.83081 +54 28.42462 +55 0 +56 13.84153 +57 28.4337 +58 0 +59 13.85039 +60 28.45546 + +Charge difference profile (A^-1): +1 0.0003088652 +2 -0.00224987 +3 0 +4 -0.0001061492 +5 -0.003213711 +6 0 +7 -0.0004643619 +8 -0.003684073 +9 0 +10 -0.001523324 +11 -0.000310039 +12 0 +13 -0.001592568 +14 0.0005223925 +15 0 +16 -0.001327566 +17 -0.0007505562 +18 0 +19 -0.001317929 +20 0.0031124 +21 0 +22 -0.001727143 +23 0.01309632 +24 0 +25 -0.00138077 +26 0.02545469 +27 0 +28 -0.0009086762 +29 0.04387025 +30 0 +31 -0.001390802 +32 0.1340132 +33 0 +34 -0.004784477 +35 0.8158301 +36 0 +37 -5.043237 +38 -1.178106 +39 -0.2598463 +40 0 +41 -0.1269803 +42 -0.05450896 +43 0 +44 0.01680068 +45 0.0007141982 +46 0 +47 0.01458037 +48 0.008875778 +49 0 +50 -0.01163915 +51 -0.001997694 +52 0 +53 -0.02046684 +54 -0.002050244 +55 0 +56 -0.02522996 +57 -0.008311416 +58 0 +59 -0.04003792 +60 -0.03289419 + + +Inner cycle number 1: +Max det_pot = 0.00303897 + +Inner cycle number 2: +Max det_pot = 0.002637437 + +Inner cycle number 3: +Max det_pot = 0.002399887 + +Inner cycle number 4: +Max det_pot = 0.002181578 + +Inner cycle number 5: +Max det_pot = 0.001981326 + +Inner cycle number 6: +Max det_pot = 0.001797957 + +Inner cycle number 7: +Max det_pot = 0.001630313 + +Inner cycle number 8: +Max det_pot = 0.00147727 + +Inner cycle number 9: +Max det_pot = 0.00133774 + +Inner cycle number 10: +Max det_pot = 0.001210687 + +Inner cycle number 11: +Max det_pot = 0.001095121 + +Inner cycle number 12: +Max det_pot = 0.0009901098 + +Inner cycle number 13: +Max det_pot = 0.0008947773 + +Inner cycle number 14: +Max det_pot = 0.0008083031 + +Inner cycle number 15: +Max det_pot = 0.0007299233 + +Inner cycle number 16: +Max det_pot = 0.000658929 + +Inner cycle number 17: +Max det_pot = 0.000594664 + +Inner cycle number 18: +Max det_pot = 0.0005365233 + +Inner cycle number 19: +Max det_pot = 0.00048395 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0005950981 +1 -0.0006655352 +2 -0.0006307076 +3 -0.0006612514 +4 -0.000824321 +5 -0.0007906001 +6 -0.0008257985 +7 -0.000971585 +8 -0.0008689145 +9 -0.0008299155 +10 -0.0007738925 +11 -0.0006842591 +12 -0.0006316769 +13 -0.000517287 +14 -0.000452002 +15 -0.0004047656 +16 -0.0002905552 +17 -0.0002024997 +18 -0.0001087692 +19 0.0001823226 +20 0.0004028947 +21 0.0007539568 +22 0.001601566 +23 0.001877141 +24 0.00251804 +25 0.004259479 +26 0.005395431 +27 0.007529098 +28 0.01222939 +29 0.01619727 +30 0.02236004 +31 0.03387665 +32 0.03740689 +33 0.04234938 +34 0.0465887 +35 -0.04602768 +36 -0.2057909 +37 -0.1223261 +38 -0.02224453 +39 -0.01601132 +40 -0.009778101 +41 -0.002743175 +42 -0.0006685227 +43 0.001406129 +44 0.0002811376 +45 0.0006548835 +46 0.001028629 +47 0.0004456879 +48 -0.0002452929 +49 -0.0009362737 +50 -0.0002762058 +51 -0.001044053 +52 -0.0018119 +53 -0.0003750505 +54 -0.001237549 +55 -0.002100048 +56 -0.0007522334 +57 -0.002259597 +58 -0.003766961 +59 -0.002190619 +Maximum potential change = 0.002634201 +Maximum charge distribution change = 0.01101345 + +Current early stop count is: 0 + +Starting outer iteration number: 75 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99854 +2 4.000576 +3 0 +4 3.998962 +5 4.001268 +6 0 +7 3.99931 +8 4.001477 +9 0 +10 4.000377 +11 3.998412 +12 0 +13 4.000437 +14 3.997361 +15 0 +16 4.000181 +17 3.997842 +18 0 +19 4.000162 +20 3.993876 +21 0 +22 4.000577 +23 3.984296 +24 0 +25 4.000223 +26 3.971695 +27 0 +28 3.999782 +29 3.951238 +30 0 +31 4.000329 +32 3.860458 +33 0 +34 4.003727 +35 3.17962 +36 0 +37 33.46134 +38 14.98598 +39 28.68328 +40 0 +41 13.93803 +42 28.47722 +43 0 +44 13.79817 +45 28.42406 +46 0 +47 13.79538 +48 28.41358 +49 0 +50 13.82733 +51 28.42714 +52 0 +53 13.83073 +54 28.42462 +55 0 +56 13.84144 +57 28.43368 +58 0 +59 13.85034 +60 28.45548 + +Charge difference profile (A^-1): +1 0.0003087746 +2 -0.00177726 +3 0 +4 -0.0001047819 +5 -0.002482703 +6 0 +7 -0.0004619889 +8 -0.002678163 +9 0 +10 -0.001519946 +11 0.000372537 +12 0 +13 -0.001588708 +14 0.001437424 +15 0 +16 -0.001324078 +17 0.0009425846 +18 0 +19 -0.001313688 +20 0.004923103 +21 0 +22 -0.001719883 +23 0.01448875 +24 0 +25 -0.001374591 +26 0.02710313 +27 0 +28 -0.0009249967 +29 0.04754688 +30 0 +31 -0.001480252 +32 0.1383404 +33 0 +34 -0.004870369 +35 0.819165 +36 0 +37 -5.03877 +38 -1.169678 +39 -0.2578896 +40 0 +41 -0.1276839 +42 -0.05464623 +43 0 +44 0.01813334 +45 0.001330227 +46 0 +47 0.01496272 +48 0.008989802 +49 0 +50 -0.01102962 +51 -0.001755868 +52 0 +53 -0.02037941 +54 -0.00205212 +55 0 +56 -0.02513917 +57 -0.008289446 +58 0 +59 -0.03998901 +60 -0.03291432 + + +Inner cycle number 1: +Max det_pot = 0.003011834 + +Inner cycle number 2: +Max det_pot = 0.002627696 + +Inner cycle number 3: +Max det_pot = 0.002390926 + +Inner cycle number 4: +Max det_pot = 0.002173351 + +Inner cycle number 5: +Max det_pot = 0.001973787 + +Inner cycle number 6: +Max det_pot = 0.001791059 + +Inner cycle number 7: +Max det_pot = 0.001624011 + +Inner cycle number 8: +Max det_pot = 0.001471521 + +Inner cycle number 9: +Max det_pot = 0.001332503 + +Inner cycle number 10: +Max det_pot = 0.00120592 + +Inner cycle number 11: +Max det_pot = 0.001090787 + +Inner cycle number 12: +Max det_pot = 0.0009861741 + +Inner cycle number 13: +Max det_pot = 0.0008912059 + +Inner cycle number 14: +Max det_pot = 0.0008050648 + +Inner cycle number 15: +Max det_pot = 0.0007269893 + +Inner cycle number 16: +Max det_pot = 0.0006562723 + +Inner cycle number 17: +Max det_pot = 0.0005922599 + +Inner cycle number 18: +Max det_pot = 0.0005343489 + +Inner cycle number 19: +Max det_pot = 0.0004819842 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006009463 +1 -0.0006693091 +2 -0.0006376969 +3 -0.0006690249 +4 -0.0008272857 +5 -0.0007978908 +6 -0.0008342283 +7 -0.000973068 +8 -0.0008754329 +9 -0.00083709 +10 -0.000771084 +11 -0.0006877682 +12 -0.0006366701 +13 -0.0005129931 +14 -0.0004535098 +15 -0.0004080458 +16 -0.0002868161 +17 -0.0002010179 +18 -0.0001042924 +19 0.0002028768 +20 0.0004188222 +21 0.0007736387 +22 0.001644839 +23 0.001920506 +24 0.002575037 +25 0.004362795 +26 0.005510667 +27 0.007671844 +28 0.01243018 +29 0.01644541 +30 0.02265183 +31 0.03417302 +32 0.03755206 +33 0.04227111 +34 0.04610856 +35 -0.04719792 +36 -0.2081516 +37 -0.1238126 +38 -0.02270054 +39 -0.01632741 +40 -0.009954278 +41 -0.002795775 +42 -0.0006915489 +43 0.001412677 +44 0.0002865056 +45 0.0006653182 +46 0.001044131 +47 0.0004516095 +48 -0.0002460335 +49 -0.0009436766 +50 -0.0002815992 +51 -0.001054559 +52 -0.001827519 +53 -0.0003832419 +54 -0.001252803 +55 -0.002122365 +56 -0.0007663791 +57 -0.002285742 +58 -0.003805105 +59 -0.002222622 +Maximum potential change = 0.002624083 +Maximum charge distribution change = 0.009364708 + +Current early stop count is: 0 + +Starting outer iteration number: 76 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998538 +2 3.999768 +3 0 +4 3.998958 +5 4.000009 +6 0 +7 3.999304 +8 3.999743 +9 0 +10 4.00037 +11 3.997295 +12 0 +13 4.00043 +14 3.995812 +15 0 +16 4.000173 +17 3.994852 +18 0 +19 4.000152 +20 3.990751 +21 0 +22 4.000565 +23 3.98198 +24 0 +25 4.000212 +26 3.969023 +27 0 +28 3.999791 +29 3.944698 +30 0 +31 4.000408 +32 3.85277 +33 0 +34 4.003803 +35 3.174199 +36 0 +37 33.45345 +38 14.97112 +39 28.67843 +40 0 +41 13.93858 +42 28.47712 +43 0 +44 13.79534 +45 28.42279 +46 0 +47 13.79466 +48 28.41326 +49 0 +50 13.82581 +51 28.42654 +52 0 +53 13.83052 +54 28.42449 +55 0 +56 13.84084 +57 28.43346 +58 0 +59 13.85018 +60 28.45539 + +Charge difference profile (A^-1): +1 0.0003108666 +2 -0.0009690746 +3 0 +4 -0.0001004028 +5 -0.001224001 +6 0 +7 -0.0004560929 +8 -0.0009444773 +9 0 +10 -0.001513275 +11 0.001490154 +12 0 +13 -0.001581199 +14 0.002986948 +15 0 +16 -0.001315587 +17 0.003932387 +18 0 +19 -0.00130374 +20 0.008047378 +21 0 +22 -0.001707451 +23 0.0168045 +24 0 +25 -0.001363237 +26 0.02977548 +27 0 +28 -0.000933773 +29 0.05408706 +30 0 +31 -0.001559367 +32 0.1460288 +33 0 +34 -0.004945662 +35 0.8245855 +36 0 +37 -5.030877 +38 -1.154822 +39 -0.2530372 +40 0 +41 -0.1282344 +42 -0.05455334 +43 0 +44 0.02096313 +45 0.002598266 +46 0 +47 0.0156863 +48 0.009307769 +49 0 +50 -0.009509341 +51 -0.001156104 +52 0 +53 -0.0201717 +54 -0.001922693 +55 0 +56 -0.02453502 +57 -0.008073951 +58 0 +59 -0.03983014 +60 -0.03282245 + + +Inner cycle number 1: +Max det_pot = 0.003005233 + +Inner cycle number 2: +Max det_pot = 0.002615795 + +Inner cycle number 3: +Max det_pot = 0.002379977 + +Inner cycle number 4: +Max det_pot = 0.002163299 + +Inner cycle number 5: +Max det_pot = 0.001964576 + +Inner cycle number 6: +Max det_pot = 0.001782632 + +Inner cycle number 7: +Max det_pot = 0.001616313 + +Inner cycle number 8: +Max det_pot = 0.001464498 + +Inner cycle number 9: +Max det_pot = 0.001326105 + +Inner cycle number 10: +Max det_pot = 0.001200098 + +Inner cycle number 11: +Max det_pot = 0.001085494 + +Inner cycle number 12: +Max det_pot = 0.000981367 + +Inner cycle number 13: +Max det_pot = 0.0008868439 + +Inner cycle number 14: +Max det_pot = 0.0008011099 + +Inner cycle number 15: +Max det_pot = 0.0007234059 + +Inner cycle number 16: +Max det_pot = 0.0006530277 + +Inner cycle number 17: +Max det_pot = 0.0005893237 + +Inner cycle number 18: +Max det_pot = 0.0005316933 + +Inner cycle number 19: +Max det_pot = 0.0004795836 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006061296 +1 -0.0006695336 +2 -0.0006440014 +3 -0.0006761007 +4 -0.000824781 +5 -0.0008041865 +6 -0.0008416739 +7 -0.0009669933 +8 -0.0008806336 +9 -0.0008433181 +10 -0.0007637556 +11 -0.0006902336 +12 -0.0006405975 +13 -0.0005021208 +14 -0.0004537687 +15 -0.0004098969 +16 -0.000269553 +17 -0.0001973865 +18 -9.80883e-05 +19 0.0002371067 +20 0.000437208 +21 0.0007951734 +22 0.001697963 +23 0.001966458 +24 0.002634597 +25 0.004477198 +26 0.00562898 +27 0.007818176 +28 0.01266112 +29 0.01669684 +30 0.0229434 +31 0.03449848 +32 0.03769328 +33 0.04218446 +34 0.04564565 +35 -0.04835309 +36 -0.2105009 +37 -0.1252782 +38 -0.02315557 +39 -0.01664343 +40 -0.01013129 +41 -0.002848563 +42 -0.0007126471 +43 0.001423268 +44 0.0002928303 +45 0.0006767269 +46 0.001060624 +47 0.0004577821 +48 -0.0002454817 +49 -0.0009487454 +50 -0.0002865642 +51 -0.001064658 +52 -0.001842752 +53 -0.000391373 +54 -0.001267518 +55 -0.002143662 +56 -0.000780416 +57 -0.002311659 +58 -0.003842901 +59 -0.002254586 +Maximum potential change = 0.002611721 +Maximum charge distribution change = 0.01650643 + +Current early stop count is: 0 + +Starting outer iteration number: 77 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998535 +2 3.999695 +3 0 +4 3.998952 +5 3.999878 +6 0 +7 3.999297 +8 3.99954 +9 0 +10 4.000362 +11 3.997182 +12 0 +13 4.00042 +14 3.995638 +15 0 +16 4.000161 +17 3.99446 +18 0 +19 4.000138 +20 3.990336 +21 0 +22 4.000548 +23 3.981681 +24 0 +25 4.000196 +26 3.968659 +27 0 +28 3.999792 +29 3.943729 +30 0 +31 4.000476 +32 3.851636 +33 0 +34 4.003867 +35 3.173034 +36 0 +37 33.45107 +38 14.96698 +39 28.67836 +40 0 +41 13.93934 +42 28.47735 +43 0 +44 13.79475 +45 28.42252 +46 0 +47 13.79444 +48 28.41318 +49 0 +50 13.82539 +51 28.42639 +52 0 +53 13.83043 +54 28.42446 +55 0 +56 13.84064 +57 28.43341 +58 0 +59 13.85009 +60 28.45535 + +Charge difference profile (A^-1): +1 0.0003132431 +2 -0.0008960679 +3 0 +4 -9.504567e-05 +5 -0.00109347 +6 0 +7 -0.0004486748 +8 -0.0007408836 +9 0 +10 -0.001504816 +11 0.001602941 +12 0 +13 -0.001571796 +14 0.003160199 +15 0 +16 -0.001303835 +17 0.004325084 +18 0 +19 -0.001289503 +20 0.008462881 +21 0 +22 -0.001690882 +23 0.01710376 +24 0 +25 -0.0013478 +26 0.03014009 +27 0 +28 -0.0009352407 +29 0.05505625 +30 0 +31 -0.001627267 +32 0.147163 +33 0 +34 -0.005009679 +35 0.8257506 +36 0 +37 -5.028502 +38 -1.150681 +39 -0.2529732 +40 0 +41 -0.1289882 +42 -0.05477602 +43 0 +44 0.0215465 +45 0.002865063 +46 0 +47 0.01590427 +48 0.009388562 +49 0 +50 -0.009088409 +51 -0.00100594 +52 0 +53 -0.02008011 +54 -0.001888855 +55 0 +56 -0.02434079 +57 -0.008021354 +58 0 +59 -0.03973762 +60 -0.03277564 + + +Inner cycle number 1: +Max det_pot = 0.002994053 + +Inner cycle number 2: +Max det_pot = 0.00260736 + +Inner cycle number 3: +Max det_pot = 0.002372219 + +Inner cycle number 4: +Max det_pot = 0.002156178 + +Inner cycle number 5: +Max det_pot = 0.00195805 + +Inner cycle number 6: +Max det_pot = 0.001776662 + +Inner cycle number 7: +Max det_pot = 0.001610861 + +Inner cycle number 8: +Max det_pot = 0.001459525 + +Inner cycle number 9: +Max det_pot = 0.001321574 + +Inner cycle number 10: +Max det_pot = 0.001195975 + +Inner cycle number 11: +Max det_pot = 0.001081747 + +Inner cycle number 12: +Max det_pot = 0.0009779639 + +Inner cycle number 13: +Max det_pot = 0.000883756 + +Inner cycle number 14: +Max det_pot = 0.0007983103 + +Inner cycle number 15: +Max det_pot = 0.0007208695 + +Inner cycle number 16: +Max det_pot = 0.0006507311 + +Inner cycle number 17: +Max det_pot = 0.0005872456 + +Inner cycle number 18: +Max det_pot = 0.0005298138 + +Inner cycle number 19: +Max det_pot = 0.0004778846 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006108704 +1 -0.0006702156 +2 -0.0006498349 +3 -0.0006826471 +4 -0.0008229693 +5 -0.0008098077 +6 -0.0008483591 +7 -0.0009617361 +8 -0.0008849518 +9 -0.0008487743 +10 -0.0007573337 +11 -0.0006919779 +12 -0.0006436793 +13 -0.0004921694 +14 -0.0004531722 +15 -0.0004106527 +16 -0.000253086 +17 -0.0001922853 +18 -9.052057e-05 +19 0.0002701398 +20 0.0004572814 +21 0.0008182504 +22 0.001749957 +23 0.002014342 +24 0.002696318 +25 0.004590154 +26 0.005749571 +27 0.007967385 +28 0.01289112 +29 0.01694971 +30 0.02323394 +31 0.03481601 +32 0.03782862 +33 0.04208897 +34 0.04517067 +35 -0.04951314 +36 -0.2128427 +37 -0.1267392 +38 -0.02361346 +39 -0.01696147 +40 -0.01030949 +41 -0.0029018 +42 -0.0007338424 +43 0.001434115 +44 0.0002992905 +45 0.0006882719 +46 0.001077253 +47 0.000464007 +48 -0.0002446763 +49 -0.0009533597 +50 -0.0002914735 +51 -0.001074637 +52 -0.001857801 +53 -0.0003995267 +54 -0.001282098 +55 -0.002164669 +56 -0.0007944834 +57 -0.002337478 +58 -0.003880472 +59 -0.002286554 +Maximum potential change = 0.002602966 +Maximum charge distribution change = 0.00460091 + +Current early stop count is: 0 + +Starting outer iteration number: 78 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998533 +2 4.000144 +3 0 +4 3.998947 +5 4.000525 +6 0 +7 3.99929 +8 4.000362 +9 0 +10 4.000354 +11 3.997777 +12 0 +13 4.000411 +14 3.996403 +15 0 +16 4.00015 +17 3.995743 +18 0 +19 4.000124 +20 3.991677 +21 0 +22 4.000532 +23 3.98272 +24 0 +25 4.000182 +26 3.969815 +27 0 +28 3.999795 +29 3.946195 +30 0 +31 4.000544 +32 3.854514 +33 0 +34 4.003929 +35 3.174542 +36 0 +37 33.45177 +38 14.96879 +39 28.68095 +40 0 +41 13.9402 +42 28.47775 +43 0 +44 13.79543 +45 28.42282 +46 0 +47 13.79451 +48 28.41324 +49 0 +50 13.8256 +51 28.4265 +52 0 +53 13.83041 +54 28.42449 +55 0 +56 13.8407 +57 28.43346 +58 0 +59 13.85004 +60 28.45533 + +Charge difference profile (A^-1): +1 0.0003155275 +2 -0.001344976 +3 0 +4 -8.997938e-05 +5 -0.001740182 +6 0 +7 -0.0004416692 +8 -0.001563511 +9 0 +10 -0.001496771 +11 0.001007681 +12 0 +13 -0.00156291 +14 0.002395636 +15 0 +16 -0.00129253 +17 0.003041477 +18 0 +19 -0.001275767 +20 0.007121215 +21 0 +22 -0.001675035 +23 0.01606513 +24 0 +25 -0.001333561 +26 0.02898347 +27 0 +28 -0.000937873 +29 0.05258997 +30 0 +31 -0.001695345 +32 0.1442843 +33 0 +34 -0.005072373 +35 0.8242427 +36 0 +37 -5.029199 +38 -1.152486 +39 -0.2555642 +40 0 +41 -0.1298545 +42 -0.05517689 +43 0 +44 0.02087221 +45 0.002570921 +46 0 +47 0.01583681 +48 0.009330972 +49 0 +50 -0.009297024 +51 -0.001112274 +52 0 +53 -0.02005816 +54 -0.001915218 +55 0 +56 -0.0243962 +57 -0.008066967 +58 0 +59 -0.03968923 +60 -0.03276228 + + +Inner cycle number 1: +Max det_pot = 0.002969711 + +Inner cycle number 2: +Max det_pot = 0.002600925 + +Inner cycle number 3: +Max det_pot = 0.002366301 + +Inner cycle number 4: +Max det_pot = 0.002150747 + +Inner cycle number 5: +Max det_pot = 0.001953074 + +Inner cycle number 6: +Max det_pot = 0.001772111 + +Inner cycle number 7: +Max det_pot = 0.001606704 + +Inner cycle number 8: +Max det_pot = 0.001455734 + +Inner cycle number 9: +Max det_pot = 0.00131812 + +Inner cycle number 10: +Max det_pot = 0.001192833 + +Inner cycle number 11: +Max det_pot = 0.001078891 + +Inner cycle number 12: +Max det_pot = 0.0009753701 + +Inner cycle number 13: +Max det_pot = 0.0008814027 + +Inner cycle number 14: +Max det_pot = 0.0007961768 + +Inner cycle number 15: +Max det_pot = 0.0007189366 + +Inner cycle number 16: +Max det_pot = 0.0006489811 + +Inner cycle number 17: +Max det_pot = 0.0005856622 + +Inner cycle number 18: +Max det_pot = 0.0005283818 + +Inner cycle number 19: +Max det_pot = 0.0004765901 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006155288 +1 -0.0006734969 +2 -0.0006555429 +3 -0.000688956 +4 -0.0008250156 +5 -0.0008152582 +6 -0.0008546713 +7 -0.0009614604 +8 -0.0008890345 +9 -0.0008537702 +10 -0.000754677 +11 -0.0006934897 +12 -0.0006462905 +13 -0.0004869363 +14 -0.0004523426 +15 -0.000410901 +16 -0.0002442208 +17 -0.0001867455 +18 -8.224398e-05 +19 0.0002948741 +20 0.000477931 +21 0.0008423132 +22 0.001795446 +23 0.00206323 +24 0.002759545 +25 0.004695574 +26 0.005871316 +27 0.008118274 +28 0.01310615 +29 0.01720173 +30 0.02352201 +31 0.03510909 +32 0.03795557 +33 0.04198357 +34 0.0446701 +35 -0.05068726 +36 -0.2151787 +37 -0.1282027 +38 -0.02407586 +39 -0.01728244 +40 -0.01048902 +41 -0.002955604 +42 -0.0007560042 +43 0.001443595 +44 0.0003055274 +45 0.0006995888 +46 0.00109365 +47 0.0004701948 +48 -0.0002440706 +49 -0.0009583359 +50 -0.0002964905 +51 -0.001084625 +52 -0.00187276 +53 -0.0004077416 +54 -0.001296728 +55 -0.002185714 +56 -0.0008086437 +57 -0.002363262 +58 -0.00391788 +59 -0.002318547 +Maximum potential change = 0.002596291 +Maximum charge distribution change = 0.003198549 + +Current early stop count is: 0 + +Starting outer iteration number: 79 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998532 +2 4.001071 +3 0 +4 3.998944 +5 4.001873 +6 0 +7 3.999286 +8 4.002097 +9 0 +10 4.000349 +11 3.999017 +12 0 +13 4.000406 +14 3.998008 +15 0 +16 4.000143 +17 3.998486 +18 0 +19 4.000116 +20 3.994551 +21 0 +22 4.000522 +23 3.984938 +24 0 +25 4.000174 +26 3.972306 +27 0 +28 3.999806 +29 3.951573 +30 0 +31 4.000621 +32 3.860778 +33 0 +34 4.003999 +35 3.178333 +36 0 +37 33.45499 +38 14.97538 +39 28.68568 +40 0 +41 13.94117 +42 28.4783 +43 0 +44 13.79714 +45 28.42357 +46 0 +47 13.79482 +48 28.41342 +49 0 +50 13.82636 +51 28.42683 +52 0 +53 13.83045 +54 28.42457 +55 0 +56 13.841 +57 28.4336 +58 0 +59 13.85004 +60 28.45536 + +Charge difference profile (A^-1): +1 0.0003164096 +2 -0.002272385 +3 0 +4 -8.728394e-05 +5 -0.003088041 +6 0 +7 -0.0004376607 +8 -0.003298327 +9 0 +10 -0.001491892 +11 -0.000232191 +12 0 +13 -0.001557476 +14 0.0007910794 +15 0 +16 -0.001285537 +17 0.0002985009 +18 0 +19 -0.001267182 +20 0.004247485 +21 0 +22 -0.001664602 +23 0.0138472 +24 0 +25 -0.00132552 +26 0.02649295 +27 0 +28 -0.0009487572 +29 0.04721194 +30 0 +31 -0.00177268 +32 0.1380209 +33 0 +34 -0.005141904 +35 0.8204523 +36 0 +37 -5.032423 +38 -1.159078 +39 -0.2602955 +40 0 +41 -0.130818 +42 -0.05572974 +43 0 +44 0.01916297 +45 0.001816343 +46 0 +47 0.01553146 +48 0.009149056 +49 0 +50 -0.01005716 +51 -0.001441245 +52 0 +53 -0.02010205 +54 -0.002004828 +55 0 +56 -0.02470299 +57 -0.008209919 +58 0 +59 -0.03969049 +60 -0.03279323 + + +Inner cycle number 1: +Max det_pot = 0.002924982 + +Inner cycle number 2: +Max det_pot = 0.00259619 + +Inner cycle number 3: +Max det_pot = 0.002361947 + +Inner cycle number 4: +Max det_pot = 0.00214675 + +Inner cycle number 5: +Max det_pot = 0.001949414 + +Inner cycle number 6: +Max det_pot = 0.001768763 + +Inner cycle number 7: +Max det_pot = 0.001603647 + +Inner cycle number 8: +Max det_pot = 0.001452946 + +Inner cycle number 9: +Max det_pot = 0.001315581 + +Inner cycle number 10: +Max det_pot = 0.001190522 + +Inner cycle number 11: +Max det_pot = 0.001076791 + +Inner cycle number 12: +Max det_pot = 0.0009734633 + +Inner cycle number 13: +Max det_pot = 0.0008796727 + +Inner cycle number 14: +Max det_pot = 0.0007946084 + +Inner cycle number 15: +Max det_pot = 0.0007175158 + +Inner cycle number 16: +Max det_pot = 0.0006476949 + +Inner cycle number 17: +Max det_pot = 0.0005844983 + +Inner cycle number 18: +Max det_pot = 0.0005273293 + +Inner cycle number 19: +Max det_pot = 0.0004756387 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006206164 +1 -0.0006812748 +2 -0.0006616104 +3 -0.0006954589 +4 -0.0008336669 +5 -0.0008212362 +6 -0.0008611797 +7 -0.0009697309 +8 -0.0008937531 +9 -0.0008587679 +10 -0.000758288 +11 -0.0006954323 +12 -0.0006489753 +13 -0.0004896967 +14 -0.0004521486 +15 -0.0004115065 +16 -0.0002486773 +17 -0.000182179 +18 -7.423016e-05 +19 0.0003053358 +20 0.0004976733 +21 0.00086654 +22 0.001829862 +23 0.002111897 +24 0.002823356 +25 0.004788313 +26 0.0059927 +27 0.008269115 +28 0.01329468 +29 0.0174499 +30 0.0238055 +31 0.03536427 +32 0.0380708 +33 0.04186656 +34 0.04413281 +35 -0.05188307 +36 -0.2175105 +37 -0.1296745 +38 -0.02454419 +39 -0.01760711 +40 -0.01067003 +41 -0.003010082 +42 -0.0007798952 +43 0.001450292 +44 0.000311223 +45 0.0007103545 +46 0.001109486 +47 0.0004762571 +48 -0.0002440895 +49 -0.000964436 +50 -0.0003017692 +51 -0.001094747 +52 -0.001887724 +53 -0.000416062 +54 -0.001311607 +55 -0.002207151 +56 -0.0008229648 +57 -0.002389081 +58 -0.003955198 +59 -0.002350594 +Maximum potential change = 0.002591382 +Maximum charge distribution change = 0.007324384 + +Current early stop count is: 0 + +Starting outer iteration number: 80 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998559 +2 4.000414 +3 0 +4 3.998974 +5 4.000913 +6 0 +7 3.999318 +8 4.000851 +9 0 +10 4.000378 +11 3.998113 +12 0 +13 4.000437 +14 3.996848 +15 0 +16 4.000178 +17 3.996522 +18 0 +19 4.000153 +20 3.992463 +21 0 +22 4.000556 +23 3.983299 +24 0 +25 4.000213 +26 3.970433 +27 0 +28 3.999874 +29 3.947745 +30 0 +31 4.00076 +32 3.856362 +33 0 +34 4.004124 +35 3.174761 +36 0 +37 33.45916 +38 14.97587 +39 28.68764 +40 0 +41 13.94241 +42 28.47878 +43 0 +44 13.79657 +45 28.42325 +46 0 +47 13.79485 +48 28.41338 +49 0 +50 13.8259 +51 28.42663 +52 0 +53 13.8304 +54 28.42456 +55 0 +56 13.84086 +57 28.43356 +58 0 +59 13.84999 +60 28.45535 + +Charge difference profile (A^-1): +1 0.0002896835 +2 -0.001615162 +3 0 +4 -0.0001171358 +5 -0.002128065 +6 0 +7 -0.0004695161 +8 -0.00205192 +9 0 +10 -0.00152113 +11 0.0006721463 +12 0 +13 -0.001588543 +14 0.001950154 +15 0 +16 -0.001320961 +17 0.002262632 +18 0 +19 -0.001304423 +20 0.006335241 +21 0 +22 -0.001698561 +23 0.01548627 +24 0 +25 -0.001364931 +26 0.02836593 +27 0 +28 -0.001016456 +29 0.0510401 +30 0 +31 -0.001912107 +32 0.1424364 +33 0 +34 -0.005266758 +35 0.8240237 +36 0 +37 -5.036585 +38 -1.159564 +39 -0.2622529 +40 0 +41 -0.1320614 +42 -0.05621042 +43 0 +44 0.01972777 +45 0.00213437 +46 0 +47 0.01549551 +48 0.009185004 +49 0 +50 -0.009599451 +51 -0.001244955 +52 0 +53 -0.02004819 +54 -0.001992585 +55 0 +56 -0.02456201 +57 -0.00816642 +58 0 +59 -0.03964215 +60 -0.03277963 + + +Inner cycle number 1: +Max det_pot = 0.002895163 + +Inner cycle number 2: +Max det_pot = 0.002592003 + +Inner cycle number 3: +Max det_pot = 0.002358096 + +Inner cycle number 4: +Max det_pot = 0.002143216 + +Inner cycle number 5: +Max det_pot = 0.001946176 + +Inner cycle number 6: +Max det_pot = 0.001765801 + +Inner cycle number 7: +Max det_pot = 0.001600942 + +Inner cycle number 8: +Max det_pot = 0.001450479 + +Inner cycle number 9: +Max det_pot = 0.001313334 + +Inner cycle number 10: +Max det_pot = 0.001188477 + +Inner cycle number 11: +Max det_pot = 0.001074932 + +Inner cycle number 12: +Max det_pot = 0.0009717757 + +Inner cycle number 13: +Max det_pot = 0.0008781416 + +Inner cycle number 14: +Max det_pot = 0.0007932203 + +Inner cycle number 15: +Max det_pot = 0.0007162582 + +Inner cycle number 16: +Max det_pot = 0.0006465563 + +Inner cycle number 17: +Max det_pot = 0.0005834681 + +Inner cycle number 18: +Max det_pot = 0.0005263975 + +Inner cycle number 19: +Max det_pot = 0.0004747964 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006256324 +1 -0.0006852008 +2 -0.0006674262 +3 -0.0007018447 +4 -0.0008367636 +5 -0.0008268509 +6 -0.0008674488 +7 -0.0009708317 +8 -0.0008979814 +9 -0.0008634936 +10 -0.0007568494 +11 -0.0006969897 +12 -0.0006513589 +13 -0.0004858679 +14 -0.0004515007 +15 -0.0004117029 +16 -0.0002416276 +17 -0.0001767562 +18 -6.565913e-05 +19 0.000327734 +20 0.0005184192 +21 0.0008915186 +22 0.00187363 +23 0.002161841 +24 0.002888378 +25 0.004891545 +26 0.00611556 +27 0.008421507 +28 0.01350562 +29 0.01769834 +30 0.02408641 +31 0.03563913 +32 0.03817902 +33 0.04173986 +34 0.04360806 +35 -0.05306953 +36 -0.2198384 +37 -0.1311453 +38 -0.02501616 +39 -0.01793455 +40 -0.01085293 +41 -0.003065169 +42 -0.0008036086 +43 0.001457951 +44 0.0003172404 +45 0.0007212334 +46 0.001125226 +47 0.0004823728 +48 -0.0002436438 +49 -0.0009696604 +50 -0.0003068857 +51 -0.001104707 +52 -0.001902528 +53 -0.0004244032 +54 -0.001326322 +55 -0.00222824 +56 -0.0008372942 +57 -0.002414817 +58 -0.00399234 +59 -0.002382659 +Maximum potential change = 0.002587039 +Maximum charge distribution change = 0.004906118 + +Current early stop count is: 0 + +Starting outer iteration number: 81 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998537 +2 3.999678 +3 0 +4 3.998947 +5 3.999833 +6 0 +7 3.999288 +8 3.999444 +9 0 +10 4.00035 +11 3.997105 +12 0 +13 4.000406 +14 3.995546 +15 0 +16 4.000141 +17 3.994287 +18 0 +19 4.000113 +20 3.990097 +21 0 +22 4.000517 +23 3.981453 +24 0 +25 4.000176 +26 3.968327 +27 0 +28 3.999851 +29 3.943304 +30 0 +31 4.000801 +32 3.851215 +33 0 +34 4.004157 +35 3.170753 +36 0 +37 33.44671 +38 14.95979 +39 28.6822 +40 0 +41 13.94257 +42 28.47857 +43 0 +44 13.79455 +45 28.42238 +46 0 +47 13.79406 +48 28.41313 +49 0 +50 13.82495 +51 28.42628 +52 0 +53 13.83022 +54 28.42449 +55 0 +56 13.84053 +57 28.43345 +58 0 +59 13.84985 +60 28.45529 + +Charge difference profile (A^-1): +1 0.0003118317 +2 -0.0008794769 +3 0 +4 -9.011942e-05 +5 -0.001048455 +6 0 +7 -0.0004393708 +8 -0.0006454522 +9 0 +10 -0.001492518 +11 0.001680043 +12 0 +13 -0.001557426 +14 0.003252175 +15 0 +16 -0.001284351 +17 0.004497817 +18 0 +19 -0.001264889 +20 0.008701716 +21 0 +22 -0.001659587 +23 0.01733196 +24 0 +25 -0.00132724 +26 0.0304717 +27 0 +28 -0.0009938921 +29 0.05548107 +30 0 +31 -0.00195283 +32 0.1475836 +33 0 +34 -0.005299992 +35 0.8280321 +36 0 +37 -5.024141 +38 -1.14349 +39 -0.2568073 +40 0 +41 -0.1322231 +42 -0.05600291 +43 0 +44 0.02175499 +45 0.003005169 +46 0 +47 0.01628817 +48 0.009438898 +49 0 +50 -0.008649415 +51 -0.0008935477 +52 0 +53 -0.01986918 +54 -0.001915435 +55 0 +56 -0.02422726 +57 -0.008059358 +58 0 +59 -0.03950473 +60 -0.03272087 + + +Inner cycle number 1: +Max det_pot = 0.002882698 + +Inner cycle number 2: +Max det_pot = 0.002577546 + +Inner cycle number 3: +Max det_pot = 0.002344801 + +Inner cycle number 4: +Max det_pot = 0.002131015 + +Inner cycle number 5: +Max det_pot = 0.001934997 + +Inner cycle number 6: +Max det_pot = 0.001755577 + +Inner cycle number 7: +Max det_pot = 0.001591604 + +Inner cycle number 8: +Max det_pot = 0.001441962 + +Inner cycle number 9: +Max det_pot = 0.001305576 + +Inner cycle number 10: +Max det_pot = 0.001181419 + +Inner cycle number 11: +Max det_pot = 0.001068516 + +Inner cycle number 12: +Max det_pot = 0.0009659497 + +Inner cycle number 13: +Max det_pot = 0.0008728557 + +Inner cycle number 14: +Max det_pot = 0.0007884281 + +Inner cycle number 15: +Max det_pot = 0.0007119168 + +Inner cycle number 16: +Max det_pot = 0.0006426257 + +Inner cycle number 17: +Max det_pot = 0.0005799115 + +Inner cycle number 18: +Max det_pot = 0.000523181 + +Inner cycle number 19: +Max det_pot = 0.0004718889 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006299973 +1 -0.0006859293 +2 -0.0006726898 +3 -0.0007075377 +4 -0.0008352432 +5 -0.0008316841 +6 -0.0008728056 +7 -0.0009659477 +8 -0.0009012237 +9 -0.0008673755 +10 -0.0007512495 +11 -0.0006977838 +12 -0.0006527994 +13 -0.000476563 +14 -0.0004498822 +15 -0.0004105878 +16 -0.0002248715 +17 -0.0001696642 +18 -5.555745e-05 +19 0.0003601621 +20 0.0005409795 +21 0.0009180864 +22 0.001925251 +23 0.002213692 +24 0.002955471 +25 0.005003591 +26 0.006240672 +27 0.008576864 +28 0.01373581 +29 0.01794855 +30 0.02436645 +31 0.03593011 +32 0.03828211 +33 0.04160523 +34 0.04309302 +35 -0.05424449 +36 -0.2221517 +37 -0.1325922 +38 -0.0254863 +39 -0.01826114 +40 -0.01103598 +41 -0.003120336 +42 -0.0008259161 +43 0.001468504 +44 0.0003239306 +45 0.0007330309 +46 0.001142131 +47 0.0004886984 +48 -0.0002423687 +49 -0.0009734358 +50 -0.0003117572 +51 -0.001114375 +52 -0.001916992 +53 -0.0004327214 +54 -0.001340736 +55 -0.002248751 +56 -0.0008515952 +57 -0.002440386 +58 -0.004029178 +59 -0.002414707 +Maximum potential change = 0.002572042 +Maximum charge distribution change = 0.01786084 + +Current early stop count is: 0 + +Starting outer iteration number: 82 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998533 +2 3.999492 +3 0 +4 3.998941 +5 3.999548 +6 0 +7 3.99928 +8 3.999059 +9 0 +10 4.000341 +11 3.996842 +12 0 +13 4.000397 +14 3.995196 +15 0 +16 4.00013 +17 3.993648 +18 0 +19 4.0001 +20 3.98942 +21 0 +22 4.000502 +23 3.980935 +24 0 +25 4.000164 +26 3.967731 +27 0 +28 3.999858 +29 3.941986 +30 0 +31 4.000871 +32 3.849698 +33 0 +34 4.004216 +35 3.169249 +36 0 +37 33.44354 +38 14.95499 +39 28.68177 +40 0 +41 13.94326 +42 28.47877 +43 0 +44 13.79398 +45 28.42212 +46 0 +47 13.79381 +48 28.41305 +49 0 +50 13.82458 +51 28.42615 +52 0 +53 13.83013 +54 28.42446 +55 0 +56 13.84038 +57 28.43341 +58 0 +59 13.84977 +60 28.45525 + +Charge difference profile (A^-1): +1 0.0003154874 +2 -0.000692914 +3 0 +4 -8.389713e-05 +5 -0.0007632702 +6 0 +7 -0.0004315121 +8 -0.0002605609 +9 0 +10 -0.001484216 +11 0.00194287 +12 0 +13 -0.001548237 +14 0.003602894 +15 0 +16 -0.001272525 +17 0.005136672 +18 0 +19 -0.001251145 +20 0.009378293 +21 0 +22 -0.001644949 +23 0.01784942 +24 0 +25 -0.00131571 +26 0.03106775 +27 0 +28 -0.001000695 +29 0.05679897 +30 0 +31 -0.002022948 +32 0.1491005 +33 0 +34 -0.005358741 +35 0.8295363 +36 0 +37 -5.020969 +38 -1.138693 +39 -0.2563792 +40 0 +41 -0.1329138 +42 -0.05620279 +43 0 +44 0.02232563 +45 0.003267237 +46 0 +47 0.01653349 +48 0.009518898 +49 0 +50 -0.008276879 +51 -0.0007604286 +52 0 +53 -0.01978024 +54 -0.001889336 +55 0 +56 -0.02407772 +57 -0.008021654 +58 0 +59 -0.03941907 +60 -0.0326838 + + +Inner cycle number 1: +Max det_pot = 0.002866857 + +Inner cycle number 2: +Max det_pot = 0.00256886 + +Inner cycle number 3: +Max det_pot = 0.002336815 + +Inner cycle number 4: +Max det_pot = 0.002123686 + +Inner cycle number 5: +Max det_pot = 0.001928284 + +Inner cycle number 6: +Max det_pot = 0.001749437 + +Inner cycle number 7: +Max det_pot = 0.001585997 + +Inner cycle number 8: +Max det_pot = 0.001436849 + +Inner cycle number 9: +Max det_pot = 0.001300918 + +Inner cycle number 10: +Max det_pot = 0.001177181 + +Inner cycle number 11: +Max det_pot = 0.001064665 + +Inner cycle number 12: +Max det_pot = 0.0009624529 + +Inner cycle number 13: +Max det_pot = 0.0008696832 + +Inner cycle number 14: +Max det_pot = 0.0007855522 + +Inner cycle number 15: +Max det_pot = 0.0007093115 + +Inner cycle number 16: +Max det_pot = 0.000640267 + +Inner cycle number 17: +Max det_pot = 0.0005777773 + +Inner cycle number 18: +Max det_pot = 0.000521251 + +Inner cycle number 19: +Max det_pot = 0.0004701443 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006339647 +1 -0.0006864103 +2 -0.0006775183 +3 -0.0007127796 +4 -0.0008333796 +5 -0.0008359013 +6 -0.0008775276 +7 -0.0009605803 +8 -0.0009036992 +9 -0.0008706586 +10 -0.0007454713 +11 -0.0006979824 +12 -0.0006535764 +13 -0.0004668902 +14 -0.0004474849 +15 -0.0004085052 +16 -0.0002070435 +17 -0.0001612242 +18 -4.428922e-05 +19 0.0003935061 +20 0.0005649861 +21 0.0009459055 +22 0.001977593 +23 0.002267124 +24 0.003024232 +25 0.005116357 +26 0.006367655 +27 0.008734626 +28 0.01396812 +29 0.01819969 +30 0.02464501 +31 0.03621712 +32 0.03837931 +33 0.04146234 +34 0.04257081 +35 -0.05542125 +36 -0.2244575 +37 -0.1340339 +38 -0.02595896 +39 -0.01858957 +40 -0.01122018 +41 -0.003175951 +42 -0.000848269 +43 0.001479414 +44 0.0003307822 +45 0.000744993 +46 0.001159204 +47 0.0004950832 +48 -0.0002408352 +49 -0.0009767537 +50 -0.0003165625 +51 -0.001123922 +52 -0.001931281 +53 -0.00044106 +54 -0.001355034 +55 -0.002269007 +56 -0.0008659251 +57 -0.002465867 +58 -0.004065808 +59 -0.002446757 +Maximum potential change = 0.002563037 +Maximum charge distribution change = 0.005330059 + +Current early stop count is: 0 + +Starting outer iteration number: 83 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998531 +2 3.999638 +3 0 +4 3.998937 +5 3.999737 +6 0 +7 3.999274 +8 3.999276 +9 0 +10 4.000335 +11 3.997027 +12 0 +13 4.00039 +14 3.995409 +15 0 +16 4.00012 +17 3.99393 +18 0 +19 4.000088 +20 3.98972 +21 0 +22 4.00049 +23 3.981193 +24 0 +25 4.000155 +26 3.968011 +27 0 +28 3.999868 +29 3.942414 +30 0 +31 4.000944 +32 3.850197 +33 0 +34 4.004276 +35 3.169161 +36 0 +37 33.4424 +38 14.95338 +39 28.68275 +40 0 +41 13.94404 +42 28.47907 +43 0 +44 13.79397 +45 28.42211 +46 0 +47 13.79372 +48 28.41303 +49 0 +50 13.82447 +51 28.42612 +52 0 +53 13.83007 +54 28.42446 +55 0 +56 13.84033 +57 28.43341 +58 0 +59 13.8497 +60 28.45523 + +Charge difference profile (A^-1): +1 0.0003174695 +2 -0.0008398054 +3 0 +4 -7.960663e-05 +5 -0.0009524114 +6 0 +7 -0.0004257666 +8 -0.0004771702 +9 0 +10 -0.001477793 +11 0.001757473 +12 0 +13 -0.001541138 +14 0.003389767 +15 0 +16 -0.001263041 +17 0.00485492 +18 0 +19 -0.001239834 +20 0.009079122 +21 0 +22 -0.001632704 +23 0.01759192 +24 0 +25 -0.001307048 +26 0.03078752 +27 0 +28 -0.001010869 +29 0.05637125 +30 0 +31 -0.002095663 +32 0.1486012 +33 0 +34 -0.005418412 +35 0.8296243 +36 0 +37 -5.019833 +38 -1.137079 +39 -0.2573601 +40 0 +41 -0.1336951 +42 -0.05650408 +43 0 +44 0.02233335 +45 0.003282943 +46 0 +47 0.01662469 +48 0.00953519 +49 0 +50 -0.008166 +51 -0.0007316513 +52 0 +53 -0.01972381 +54 -0.001887772 +55 0 +56 -0.02402518 +57 -0.008021526 +58 0 +59 -0.03935358 +60 -0.03265969 + + +Inner cycle number 1: +Max det_pot = 0.002845386 + +Inner cycle number 2: +Max det_pot = 0.002561498 + +Inner cycle number 3: +Max det_pot = 0.002330046 + +Inner cycle number 4: +Max det_pot = 0.002117475 + +Inner cycle number 5: +Max det_pot = 0.001922595 + +Inner cycle number 6: +Max det_pot = 0.001744235 + +Inner cycle number 7: +Max det_pot = 0.001581247 + +Inner cycle number 8: +Max det_pot = 0.001432517 + +Inner cycle number 9: +Max det_pot = 0.001296973 + +Inner cycle number 10: +Max det_pot = 0.001173592 + +Inner cycle number 11: +Max det_pot = 0.001061403 + +Inner cycle number 12: +Max det_pot = 0.0009594911 + +Inner cycle number 13: +Max det_pot = 0.0008669963 + +Inner cycle number 14: +Max det_pot = 0.0007831165 + +Inner cycle number 15: +Max det_pot = 0.000707105 + +Inner cycle number 16: +Max det_pot = 0.0006382694 + +Inner cycle number 17: +Max det_pot = 0.0005759699 + +Inner cycle number 18: +Max det_pot = 0.0005196166 + +Inner cycle number 19: +Max det_pot = 0.000468667 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006377205 +1 -0.0006880043 +2 -0.0006820929 +3 -0.0007177114 +4 -0.0008330987 +5 -0.0008397574 +6 -0.0008817963 +7 -0.0009571672 +8 -0.000905731 +9 -0.0008734936 +10 -0.0007413192 +11 -0.0006978355 +12 -0.0006538707 +13 -0.0004591268 +14 -0.0004446109 +15 -0.0004057181 +16 -0.0001918813 +17 -0.0001519219 +18 -3.214378e-05 +19 0.0004238255 +20 0.0005899104 +21 0.0009747221 +22 0.002027547 +23 0.002321682 +24 0.003094352 +25 0.005226343 +26 0.006495982 +27 0.008894258 +28 0.01419543 +29 0.0184507 +30 0.02492151 +31 0.03649186 +32 0.03846958 +33 0.04131083 +34 0.04203437 +35 -0.05660454 +36 -0.2267566 +37 -0.1354733 +38 -0.02643481 +39 -0.0189202 +40 -0.01140559 +41 -0.003232063 +42 -0.0008710206 +43 0.001490022 +44 0.0003376513 +45 0.0007569692 +46 0.001176287 +47 0.0005014917 +48 -0.0002392224 +49 -0.0009799364 +50 -0.0003213647 +51 -0.001133398 +52 -0.001945432 +53 -0.0004494332 +54 -0.001369284 +55 -0.002289136 +56 -0.0008803065 +57 -0.002491282 +58 -0.004102257 +59 -0.002478817 +Maximum potential change = 0.002555407 +Maximum charge distribution change = 0.001793153 + +Current early stop count is: 0 + +Starting outer iteration number: 84 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99853 +2 4.000091 +3 0 +4 3.998934 +5 4.000351 +6 0 +7 3.99927 +8 4.000021 +9 0 +10 4.00033 +11 3.997619 +12 0 +13 4.000384 +14 3.996122 +15 0 +16 4.000113 +17 3.994998 +18 0 +19 4.000079 +20 3.990854 +21 0 +22 4.00048 +23 3.982125 +24 0 +25 4.00015 +26 3.96905 +27 0 +28 3.999882 +29 3.944275 +30 0 +31 4.001021 +32 3.852341 +33 0 +34 4.004338 +35 3.170253 +36 0 +37 33.44245 +38 14.95378 +39 28.68462 +40 0 +41 13.94487 +42 28.47944 +43 0 +44 13.79435 +45 28.42226 +46 0 +47 13.79373 +48 28.41306 +49 0 +50 13.82454 +51 28.42617 +52 0 +53 13.83004 +54 28.42447 +55 0 +56 13.84035 +57 28.43344 +58 0 +59 13.84965 +60 28.45522 + +Charge difference profile (A^-1): +1 0.0003187032 +2 -0.00129188 +3 0 +4 -7.656395e-05 +5 -0.001566382 +6 0 +7 -0.0004215849 +8 -0.001222679 +9 0 +10 -0.001472945 +11 0.001166279 +12 0 +13 -0.001535784 +14 0.002676257 +15 0 +16 -0.001255733 +17 0.00378694 +18 0 +19 -0.001231063 +20 0.007944585 +21 0 +22 -0.001623118 +23 0.01666001 +24 0 +25 -0.001301526 +26 0.02974887 +27 0 +28 -0.001025302 +29 0.05451029 +30 0 +31 -0.002172601 +32 0.1464581 +33 0 +34 -0.005480501 +35 0.8285324 +36 0 +37 -5.019878 +38 -1.137483 +39 -0.2592343 +40 0 +41 -0.1345216 +42 -0.05686754 +43 0 +44 0.0219536 +45 0.003126121 +46 0 +47 0.01661902 +48 0.009506955 +49 0 +50 -0.008241372 +51 -0.0007785292 +52 0 +53 -0.01968892 +54 -0.001904643 +55 0 +56 -0.02404422 +57 -0.008049534 +58 0 +59 -0.03930162 +60 -0.03264619 + + +Inner cycle number 1: +Max det_pot = 0.002814868 + +Inner cycle number 2: +Max det_pot = 0.002554948 + +Inner cycle number 3: +Max det_pot = 0.002324024 + +Inner cycle number 4: +Max det_pot = 0.00211195 + +Inner cycle number 5: +Max det_pot = 0.001917534 + +Inner cycle number 6: +Max det_pot = 0.001739607 + +Inner cycle number 7: +Max det_pot = 0.001577022 + +Inner cycle number 8: +Max det_pot = 0.001428664 + +Inner cycle number 9: +Max det_pot = 0.001293464 + +Inner cycle number 10: +Max det_pot = 0.0011704 + +Inner cycle number 11: +Max det_pot = 0.001058503 + +Inner cycle number 12: +Max det_pot = 0.0009568573 + +Inner cycle number 13: +Max det_pot = 0.000864607 + +Inner cycle number 14: +Max det_pot = 0.0007809506 + +Inner cycle number 15: +Max det_pot = 0.0007051431 + +Inner cycle number 16: +Max det_pot = 0.0006364934 + +Inner cycle number 17: +Max det_pot = 0.000574363 + +Inner cycle number 18: +Max det_pot = 0.0005181634 + +Inner cycle number 19: +Max det_pot = 0.0004673535 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.000641555 +1 -0.0006919498 +2 -0.0006866902 +3 -0.0007225643 +4 -0.0008361062 +5 -0.0008436338 +6 -0.0008859058 +7 -0.0009578252 +8 -0.0009077852 +9 -0.000876129 +10 -0.0007404109 +11 -0.0006977132 +12 -0.0006539701 +13 -0.0004552705 +14 -0.0004417175 +15 -0.0004026486 +16 -0.0001825311 +17 -0.0001424619 +18 -1.959132e-05 +19 0.0004477949 +20 0.0006150038 +21 0.001004125 +22 0.002072438 +23 0.002376728 +24 0.003165363 +25 0.00533056 +26 0.006624896 +27 0.009054955 +28 0.01441192 +29 0.01870018 +30 0.02519498 +31 0.03674771 +32 0.03855143 +33 0.04115002 +34 0.0414779 +35 -0.05779829 +36 -0.2290497 +37 -0.136913 +38 -0.0269144 +39 -0.01925334 +40 -0.01159227 +41 -0.003288714 +42 -0.0008944514 +43 0.001499812 +44 0.0003444218 +45 0.0007688373 +46 0.001193253 +47 0.0005078937 +48 -0.000237671 +49 -0.0009832357 +50 -0.000326214 +51 -0.001142845 +52 -0.001959476 +53 -0.0004578529 +54 -0.001383543 +55 -0.002309233 +56 -0.0008947577 +57 -0.002516651 +58 -0.004138544 +59 -0.002510893 +Maximum potential change = 0.002548621 +Maximum charge distribution change = 0.002381232 + +Current early stop count is: 0 + +Starting outer iteration number: 85 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998529 +2 4.000693 +3 0 +4 3.998932 +5 4.001173 +6 0 +7 3.999268 +8 4.001024 +9 0 +10 4.000327 +11 3.998407 +12 0 +13 4.000381 +14 3.997079 +15 0 +16 4.000109 +17 3.996448 +18 0 +19 4.000074 +20 3.992393 +21 0 +22 4.000474 +23 3.983383 +24 0 +25 4.000149 +26 3.970453 +27 0 +28 3.999903 +29 3.946829 +30 0 +31 4.001104 +32 3.855277 +33 0 +34 4.004404 +35 3.171908 +36 0 +37 33.44292 +38 14.95503 +39 28.68687 +40 0 +41 13.94571 +42 28.47983 +43 0 +44 13.79492 +45 28.42251 +46 0 +47 13.79378 +48 28.41312 +49 0 +50 13.82473 +51 28.42626 +52 0 +53 13.83002 +54 28.42451 +55 0 +56 13.84042 +57 28.43349 +58 0 +59 13.84961 +60 28.45521 + +Charge difference profile (A^-1): +1 0.000319074 +2 -0.001894003 +3 0 +4 -7.515016e-05 +5 -0.002387951 +6 0 +7 -0.0004194877 +8 -0.002225691 +9 0 +10 -0.001470337 +11 0.000377548 +12 0 +13 -0.001532844 +14 0.001719405 +15 0 +16 -0.001251461 +17 0.002337216 +18 0 +19 -0.001225922 +20 0.006405717 +21 0 +22 -0.001617372 +23 0.01540213 +24 0 +25 -0.001300357 +26 0.0283452 +27 0 +28 -0.001045668 +29 0.05195585 +30 0 +31 -0.00225597 +32 0.1435219 +33 0 +34 -0.005547115 +35 0.8268765 +36 0 +37 -5.020347 +38 -1.138733 +39 -0.2614774 +40 0 +41 -0.1353616 +42 -0.05725766 +43 0 +44 0.02137975 +45 0.002882786 +46 0 +47 0.01656493 +48 0.009454111 +49 0 +50 -0.008426932 +51 -0.0008681154 +52 0 +53 -0.01967157 +54 -0.001935172 +55 0 +56 -0.02411892 +57 -0.008097779 +58 0 +59 -0.03926652 +60 -0.0326434 + + +Inner cycle number 1: +Max det_pot = 0.002799449 + +Inner cycle number 2: +Max det_pot = 0.002548746 + +Inner cycle number 3: +Max det_pot = 0.002318323 + +Inner cycle number 4: +Max det_pot = 0.002106719 + +Inner cycle number 5: +Max det_pot = 0.001912744 + +Inner cycle number 6: +Max det_pot = 0.001735227 + +Inner cycle number 7: +Max det_pot = 0.001573022 + +Inner cycle number 8: +Max det_pot = 0.001425018 + +Inner cycle number 9: +Max det_pot = 0.001290144 + +Inner cycle number 10: +Max det_pot = 0.001167379 + +Inner cycle number 11: +Max det_pot = 0.001055757 + +Inner cycle number 12: +Max det_pot = 0.000954365 + +Inner cycle number 13: +Max det_pot = 0.0008623461 + +Inner cycle number 14: +Max det_pot = 0.0007789012 + +Inner cycle number 15: +Max det_pot = 0.0007032866 + +Inner cycle number 16: +Max det_pot = 0.0006348128 + +Inner cycle number 17: +Max det_pot = 0.0005728425 + +Inner cycle number 18: +Max det_pot = 0.0005167885 + +Inner cycle number 19: +Max det_pot = 0.0004661107 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006457488 +1 -0.0006986622 +2 -0.0006915753 +3 -0.0007275728 +4 -0.0008429551 +5 -0.000847892 +6 -0.0008901549 +7 -0.0009632369 +8 -0.0009102944 +9 -0.0008788226 +10 -0.0007432594 +11 -0.0006979645 +12 -0.000654167 +13 -0.0004559598 +14 -0.0004392417 +15 -0.0003997234 +16 -0.0001800133 +17 -0.000133505 +18 -7.113328e-06 +19 0.0004643542 +20 0.0006395753 +21 0.001033691 +22 0.002111427 +23 0.002431666 +24 0.003236791 +25 0.005428083 +26 0.006753681 +27 0.009215907 +28 0.01461571 +29 0.01894685 +30 0.02546446 +31 0.03698255 +32 0.03862354 +33 0.04097917 +34 0.0408997 +35 -0.0590037 +36 -0.2313371 +37 -0.1383537 +38 -0.02739794 +39 -0.01958909 +40 -0.01178024 +41 -0.003345923 +42 -0.0009186897 +43 0.001508544 +44 0.0003510377 +45 0.0007805393 +46 0.001210041 +47 0.0005142729 +48 -0.0002362606 +49 -0.0009867941 +50 -0.0003311378 +51 -0.001152288 +52 -0.001973438 +53 -0.0004663277 +54 -0.001397852 +55 -0.002329377 +56 -0.0009092917 +57 -0.002541993 +58 -0.004174694 +59 -0.002542991 +Maximum potential change = 0.002542198 +Maximum charge distribution change = 0.003262398 + +Current early stop count is: 0 + +Starting outer iteration number: 86 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998531 +2 4.000595 +3 0 +4 3.998934 +5 4.001032 +6 0 +7 3.999269 +8 4.000845 +9 0 +10 4.000328 +11 3.998267 +12 0 +13 4.000382 +14 3.996907 +15 0 +16 4.000108 +17 3.996179 +18 0 +19 4.000074 +20 3.992098 +21 0 +22 4.000474 +23 3.983138 +24 0 +25 4.000153 +26 3.970171 +27 0 +28 3.99993 +29 3.946355 +30 0 +31 4.001196 +32 3.854752 +33 0 +34 4.004477 +35 3.171003 +36 0 +37 33.44142 +38 14.95275 +39 28.68751 +40 0 +41 13.94647 +42 28.48012 +43 0 +44 13.79482 +45 28.42245 +46 0 +47 13.79366 +48 28.4131 +49 0 +50 13.82461 +51 28.42622 +52 0 +53 13.82996 +54 28.42451 +55 0 +56 13.84039 +57 28.43349 +58 0 +59 13.84956 +60 28.4552 + +Charge difference profile (A^-1): +1 0.0003174059 +2 -0.00179636 +3 0 +4 -7.649381e-05 +5 -0.002247396 +6 0 +7 -0.0004206058 +8 -0.002045944 +9 0 +10 -0.001471216 +11 0.0005178543 +12 0 +13 -0.001533497 +14 0.001891133 +15 0 +16 -0.001251368 +17 0.002606224 +18 0 +19 -0.001225583 +20 0.006700603 +21 0 +22 -0.001616731 +23 0.01564709 +24 0 +25 -0.001304764 +26 0.02862805 +27 0 +28 -0.001073277 +29 0.05242973 +30 0 +31 -0.002347188 +32 0.1440463 +33 0 +34 -0.005619715 +35 0.8277814 +36 0 +37 -5.018847 +38 -1.136445 +39 -0.262124 +40 0 +41 -0.136126 +42 -0.05754694 +43 0 +44 0.02148372 +45 0.002942771 +46 0 +47 0.01668374 +48 0.009474864 +49 0 +50 -0.008303763 +51 -0.0008318225 +52 0 +53 -0.0196153 +54 -0.001939346 +55 0 +56 -0.0240922 +57 -0.0081056 +58 0 +59 -0.03920853 +60 -0.03263016 + + +Inner cycle number 1: +Max det_pot = 0.002791442 + +Inner cycle number 2: +Max det_pot = 0.002541355 + +Inner cycle number 3: +Max det_pot = 0.002311529 + +Inner cycle number 4: +Max det_pot = 0.002100486 + +Inner cycle number 5: +Max det_pot = 0.001907035 + +Inner cycle number 6: +Max det_pot = 0.001730007 + +Inner cycle number 7: +Max det_pot = 0.001568256 + +Inner cycle number 8: +Max det_pot = 0.001420672 + +Inner cycle number 9: +Max det_pot = 0.001286186 + +Inner cycle number 10: +Max det_pot = 0.001163779 + +Inner cycle number 11: +Max det_pot = 0.001052486 + +Inner cycle number 12: +Max det_pot = 0.0009513946 + +Inner cycle number 13: +Max det_pot = 0.0008596515 + +Inner cycle number 14: +Max det_pot = 0.0007764587 + +Inner cycle number 15: +Max det_pot = 0.0007010741 + +Inner cycle number 16: +Max det_pot = 0.0006328099 + +Inner cycle number 17: +Max det_pot = 0.0005710304 + +Inner cycle number 18: +Max det_pot = 0.0005151498 + +Inner cycle number 19: +Max det_pot = 0.0004646296 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006500809 +1 -0.0007044332 +2 -0.000696526 +3 -0.0007325992 +4 -0.0008485378 +5 -0.0008522277 +6 -0.0008943784 +7 -0.0009671173 +8 -0.00091289 +9 -0.0008814534 +10 -0.0007449257 +11 -0.0006982952 +12 -0.0006543105 +13 -0.0004551928 +14 -0.0004368241 +15 -0.0003967008 +16 -0.000175183 +17 -0.0001245188 +18 5.542546e-06 +19 0.000483278 +20 0.0006641988 +21 0.001063612 +22 0.002152542 +23 0.00248697 +24 0.00330884 +25 0.00552795 +26 0.006882895 +27 0.009377488 +28 0.01482301 +29 0.01919177 +30 0.02573041 +31 0.03721527 +32 0.03868715 +33 0.0407989 +34 0.04031722 +35 -0.06020924 +36 -0.2336174 +37 -0.1397903 +38 -0.02788417 +39 -0.01992677 +40 -0.01196937 +41 -0.003403611 +42 -0.0009431464 +43 0.001517318 +44 0.0003577392 +45 0.0007923356 +46 0.001226932 +47 0.0005206887 +48 -0.0002347103 +49 -0.0009901094 +50 -0.000336035 +51 -0.001161645 +52 -0.001987256 +53 -0.0004748355 +54 -0.001412118 +55 -0.0023494 +56 -0.0009238748 +57 -0.002567274 +58 -0.004210672 +59 -0.002575102 +Maximum potential change = 0.002534543 +Maximum charge distribution change = 0.002542678 + +Current early stop count is: 0 + +Starting outer iteration number: 87 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998533 +2 3.999977 +3 0 +4 3.998935 +5 4.000175 +6 0 +7 3.99927 +8 3.999782 +9 0 +10 4.000329 +11 3.997438 +12 0 +13 4.000382 +14 3.995896 +15 0 +16 4.000108 +17 3.994619 +18 0 +19 4.000073 +20 3.99043 +21 0 +22 4.000473 +23 3.981774 +24 0 +25 4.000158 +26 3.968636 +27 0 +28 3.999958 +29 3.943591 +30 0 +31 4.001286 +32 3.85161 +33 0 +34 4.004548 +35 3.16818 +36 0 +37 33.43837 +38 14.9477 +39 28.68691 +40 0 +41 13.94718 +42 28.48032 +43 0 +44 13.79417 +45 28.42214 +46 0 +47 13.79341 +48 28.41301 +49 0 +50 13.82421 +51 28.42607 +52 0 +53 13.82987 +54 28.42449 +55 0 +56 13.84026 +57 28.43346 +58 0 +59 13.84948 +60 28.45517 + +Charge difference profile (A^-1): +1 0.0003158392 +2 -0.001178233 +3 0 +4 -7.75876e-05 +5 -0.001389887 +6 0 +7 -0.0004214341 +8 -0.000983171 +9 0 +10 -0.001471883 +11 0.001346707 +12 0 +13 -0.001533876 +14 0.002903003 +15 0 +16 -0.001250888 +17 0.004165831 +18 0 +19 -0.001224851 +20 0.008368197 +21 0 +22 -0.001615887 +23 0.01701048 +24 0 +25 -0.001309186 +26 0.03016297 +27 0 +28 -0.00110117 +29 0.05519405 +30 0 +31 -0.002437985 +32 0.1471888 +33 0 +34 -0.005690638 +35 0.8306046 +36 0 +37 -5.015804 +38 -1.1314 +39 -0.2615216 +40 0 +41 -0.1368306 +42 -0.05775387 +43 0 +44 0.02213532 +45 0.003247432 +46 0 +47 0.01693794 +48 0.009560115 +49 0 +50 -0.00791142 +51 -0.000685919 +52 0 +53 -0.01952606 +54 -0.00191502 +55 0 +56 -0.0239586 +57 -0.008071083 +58 0 +59 -0.03912838 +60 -0.03259958 + + +Inner cycle number 1: +Max det_pot = 0.002782396 + +Inner cycle number 2: +Max det_pot = 0.00253301 + +Inner cycle number 3: +Max det_pot = 0.002303858 + +Inner cycle number 4: +Max det_pot = 0.002093448 + +Inner cycle number 5: +Max det_pot = 0.00190059 + +Inner cycle number 6: +Max det_pot = 0.001724114 + +Inner cycle number 7: +Max det_pot = 0.001562876 + +Inner cycle number 8: +Max det_pot = 0.001415766 + +Inner cycle number 9: +Max det_pot = 0.001281718 + +Inner cycle number 10: +Max det_pot = 0.001159715 + +Inner cycle number 11: +Max det_pot = 0.001048792 + +Inner cycle number 12: +Max det_pot = 0.0009480415 + +Inner cycle number 13: +Max det_pot = 0.0008566097 + +Inner cycle number 14: +Max det_pot = 0.0007737015 + +Inner cycle number 15: +Max det_pot = 0.0006985766 + +Inner cycle number 16: +Max det_pot = 0.000630549 + +Inner cycle number 17: +Max det_pot = 0.0005689849 + +Inner cycle number 18: +Max det_pot = 0.0005133001 + +Inner cycle number 19: +Max det_pot = 0.0004629577 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006541725 +1 -0.0007071201 +2 -0.0007011827 +3 -0.0007373656 +4 -0.0008499054 +5 -0.0008561529 +6 -0.0008982363 +7 -0.0009658296 +8 -0.0009149904 +9 -0.0008837461 +10 -0.0007425727 +11 -0.0006982356 +12 -0.0006540792 +13 -0.0004495055 +14 -0.0004338806 +15 -0.0003930932 +16 -0.000162714 +17 -0.0001146444 +18 1.890677e-05 +19 0.0005102443 +20 0.0006897792 +21 0.001094328 +22 0.002200414 +23 0.002543388 +24 0.003381972 +25 0.00563537 +26 0.007013423 +27 0.0095405 +28 0.01504335 +29 0.0194365 +30 0.02599382 +31 0.03745697 +32 0.03874416 +33 0.04061033 +34 0.0397408 +35 -0.06140806 +36 -0.2358898 +37 -0.1412194 +38 -0.02837222 +39 -0.0202659 +40 -0.01215959 +41 -0.003461723 +42 -0.0009674179 +43 0.001526887 +44 0.0003646933 +45 0.0008044023 +46 0.001244111 +47 0.0005271866 +48 -0.000232812 +49 -0.0009928107 +50 -0.0003408293 +51 -0.001170857 +52 -0.002000885 +53 -0.0004833553 +54 -0.001426254 +55 -0.002369153 +56 -0.0009384765 +57 -0.002592462 +58 -0.004246448 +59 -0.002607211 +Maximum potential change = 0.002525901 +Maximum charge distribution change = 0.005604657 + +Current early stop count is: 0 + +Starting outer iteration number: 88 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998558 +2 3.999608 +3 0 +4 3.998965 +5 3.999657 +6 0 +7 3.999303 +8 3.999134 +9 0 +10 4.000359 +11 3.99694 +12 0 +13 4.000415 +14 3.995282 +15 0 +16 4.000148 +17 3.993656 +18 0 +19 4.000116 +20 3.989402 +21 0 +22 4.000513 +23 3.980941 +24 0 +25 4.000207 +26 3.967699 +27 0 +28 4.000043 +29 3.941891 +30 0 +31 4.001439 +32 3.84969 +33 0 +34 4.004671 +35 3.166251 +36 0 +37 33.45995 +38 14.96394 +39 28.69584 +40 0 +41 13.94976 +42 28.48157 +43 0 +44 13.79542 +45 28.42248 +46 0 +47 13.79452 +48 28.4132 +49 0 +50 13.82451 +51 28.42609 +52 0 +53 13.83012 +54 28.42454 +55 0 +56 13.84041 +57 28.43348 +58 0 +59 13.84964 +60 28.45518 + +Charge difference profile (A^-1): +1 0.0002907932 +2 -0.0008091511 +3 0 +4 -0.000107456 +5 -0.0008719798 +6 0 +7 -0.000455045 +8 -0.0003357844 +9 0 +10 -0.001501526 +11 0.001845029 +12 0 +13 -0.001566744 +14 0.003516922 +15 0 +16 -0.001290657 +17 0.005128815 +18 0 +19 -0.001267767 +20 0.009396667 +21 0 +22 -0.001655668 +23 0.0178435 +24 0 +25 -0.00135851 +26 0.03109952 +27 0 +28 -0.001185392 +29 0.05689388 +30 0 +31 -0.002590273 +32 0.1491087 +33 0 +34 -0.005813391 +35 0.8325341 +36 0 +37 -5.037378 +38 -1.147641 +39 -0.2704527 +40 0 +41 -0.1394119 +42 -0.05900485 +43 0 +44 0.02088342 +45 0.002912345 +46 0 +47 0.01582281 +48 0.009372386 +49 0 +50 -0.008212862 +51 -0.0007016975 +52 0 +53 -0.01977054 +54 -0.001965943 +55 0 +56 -0.02410637 +57 -0.008092783 +58 0 +59 -0.03928896 +60 -0.03260772 + + +Inner cycle number 1: +Max det_pot = 0.002789924 + +Inner cycle number 2: +Max det_pot = 0.002539931 + +Inner cycle number 3: +Max det_pot = 0.00231022 + +Inner cycle number 4: +Max det_pot = 0.002099286 + +Inner cycle number 5: +Max det_pot = 0.001905936 + +Inner cycle number 6: +Max det_pot = 0.001729003 + +Inner cycle number 7: +Max det_pot = 0.001567339 + +Inner cycle number 8: +Max det_pot = 0.001419836 + +Inner cycle number 9: +Max det_pot = 0.001285425 + +Inner cycle number 10: +Max det_pot = 0.001163087 + +Inner cycle number 11: +Max det_pot = 0.001051857 + +Inner cycle number 12: +Max det_pot = 0.0009508239 + +Inner cycle number 13: +Max det_pot = 0.0008591339 + +Inner cycle number 14: +Max det_pot = 0.0007759896 + +Inner cycle number 15: +Max det_pot = 0.0007006492 + +Inner cycle number 16: +Max det_pot = 0.0006324253 + +Inner cycle number 17: +Max det_pot = 0.0005706825 + +Inner cycle number 18: +Max det_pot = 0.0005148353 + +Inner cycle number 19: +Max det_pot = 0.0004643453 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006580914 +1 -0.0007084288 +2 -0.0007055123 +3 -0.0007419821 +4 -0.0008493913 +5 -0.0008596191 +6 -0.0009018511 +7 -0.0009622296 +8 -0.0009165389 +9 -0.0008858128 +10 -0.0007384577 +11 -0.0006977424 +12 -0.0006536003 +13 -0.0004416264 +14 -0.0004303498 +15 -0.0003890384 +16 -0.0001467268 +17 -0.0001037949 +18 3.283241e-05 +19 0.0005408569 +20 0.0007164004 +21 0.001125689 +22 0.002251416 +23 0.002600968 +24 0.003455999 +25 0.005746261 +26 0.00714531 +27 0.009704725 +28 0.01526931 +29 0.01968108 +30 0.02625447 +31 0.03769912 +32 0.03879479 +33 0.04041346 +34 0.03916254 +35 -0.06261098 +36 -0.2381703 +37 -0.1426718 +38 -0.02886948 +39 -0.02061165 +40 -0.01235383 +41 -0.003521077 +42 -0.0009934532 +43 0.001534171 +44 0.0003713785 +45 0.000815394 +46 0.001259409 +47 0.0005335442 +48 -0.0002312428 +49 -0.0009960299 +50 -0.0003456561 +51 -0.001180255 +52 -0.002014854 +53 -0.0004919487 +54 -0.001440521 +55 -0.002389094 +56 -0.0009531442 +57 -0.002617773 +58 -0.004282402 +59 -0.002639351 +Maximum potential change = 0.002533073 +Maximum charge distribution change = 0.02397149 + +Current early stop count is: 1 + +Starting outer iteration number: 89 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998534 +2 3.999529 +3 0 +4 3.998934 +5 3.999533 +6 0 +7 3.999268 +8 3.998967 +9 0 +10 4.000326 +11 3.996823 +12 0 +13 4.000379 +14 3.995127 +15 0 +16 4.000103 +17 3.99338 +18 0 +19 4.000067 +20 3.989106 +21 0 +22 4.000466 +23 3.980711 +24 0 +25 4.000162 +26 3.967434 +27 0 +28 4.000009 +29 3.941332 +30 0 +31 4.001459 +32 3.84905 +33 0 +34 4.004677 +35 3.16532 +36 0 +37 33.43674 +38 14.94329 +39 28.68824 +40 0 +41 13.94885 +42 28.48095 +43 0 +44 13.79372 +45 28.4219 +46 0 +47 13.79321 +48 28.41294 +49 0 +50 13.82379 +51 28.42592 +52 0 +53 13.82976 +54 28.42447 +55 0 +56 13.84011 +57 28.43343 +58 0 +59 13.84936 +60 28.45512 + +Charge difference profile (A^-1): +1 0.0003142009 +2 -0.0007305167 +3 0 +4 -7.712934e-05 +5 -0.0007482715 +6 0 +7 -0.0004199462 +8 -0.0001682654 +9 0 +10 -0.001469321 +11 0.001961487 +12 0 +13 -0.001530827 +14 0.00367115 +15 0 +16 -0.001245591 +17 0.005404771 +18 0 +19 -0.001218299 +20 0.009692556 +21 0 +22 -0.001608956 +23 0.01807384 +24 0 +25 -0.001313488 +26 0.03136476 +27 0 +28 -0.001151977 +29 0.05745273 +30 0 +31 -0.002610864 +32 0.1497487 +33 0 +34 -0.005820158 +35 0.8334653 +36 0 +37 -5.014173 +38 -1.126988 +39 -0.2628483 +40 0 +41 -0.1385003 +42 -0.05837697 +43 0 +44 0.02257683 +45 0.003489208 +46 0 +47 0.01714226 +48 0.009631627 +49 0 +50 -0.007492366 +51 -0.0005314524 +52 0 +53 -0.01941674 +54 -0.001896507 +55 0 +56 -0.02381008 +57 -0.00804323 +58 0 +59 -0.03901324 +60 -0.03254909 + + +Inner cycle number 1: +Max det_pot = 0.002767411 + +Inner cycle number 2: +Max det_pot = 0.002519184 + +Inner cycle number 3: +Max det_pot = 0.00229115 + +Inner cycle number 4: +Max det_pot = 0.002081791 + +Inner cycle number 5: +Max det_pot = 0.001889915 + +Inner cycle number 6: +Max det_pot = 0.001714354 + +Inner cycle number 7: +Max det_pot = 0.001553965 + +Inner cycle number 8: +Max det_pot = 0.001407642 + +Inner cycle number 9: +Max det_pot = 0.001274321 + +Inner cycle number 10: +Max det_pot = 0.001152986 + +Inner cycle number 11: +Max det_pot = 0.001042678 + +Inner cycle number 12: +Max det_pot = 0.0009424905 + +Inner cycle number 13: +Max det_pot = 0.0008515745 + +Inner cycle number 14: +Max det_pot = 0.0007691375 + +Inner cycle number 15: +Max det_pot = 0.0006944426 + +Inner cycle number 16: +Max det_pot = 0.0006268068 + +Inner cycle number 17: +Max det_pot = 0.0005655993 + +Inner cycle number 18: +Max det_pot = 0.0005102386 + +Inner cycle number 19: +Max det_pot = 0.0004601907 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006616075 +1 -0.0007097359 +2 -0.000709546 +3 -0.0007461216 +4 -0.0008488666 +5 -0.0008626774 +6 -0.0009048541 +7 -0.0009585963 +8 -0.0009176161 +9 -0.0008873189 +10 -0.000734384 +11 -0.000696865 +12 -0.0006525063 +13 -0.0004337324 +14 -0.0004262842 +15 -0.0003840908 +16 -0.0001304952 +17 -9.208122e-05 +18 4.780605e-05 +19 0.000571637 +20 0.0007439299 +21 0.001158153 +22 0.002302696 +23 0.002659604 +24 0.003531408 +25 0.005857459 +26 0.007278437 +27 0.009870723 +28 0.01549542 +29 0.01992519 +30 0.02651301 +31 0.03793556 +32 0.03883886 +33 0.04020904 +34 0.03857714 +35 -0.06381029 +36 -0.2404286 +37 -0.1440917 +38 -0.02936256 +39 -0.02095445 +40 -0.01254634 +41 -0.003580141 +42 -0.001018019 +43 0.001544104 +44 0.0003785582 +45 0.0008277152 +46 0.001276872 +47 0.0005401366 +48 -0.0002289597 +49 -0.0009980561 +50 -0.0003503546 +51 -0.001189263 +52 -0.002028172 +53 -0.0005005138 +54 -0.001454499 +55 -0.002408484 +56 -0.0009678156 +57 -0.002642816 +58 -0.004317816 +59 -0.002671464 +Maximum potential change = 0.002511588 +Maximum charge distribution change = 0.02578336 + +Current early stop count is: 0 + +Starting outer iteration number: 90 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998531 +2 3.999656 +3 0 +4 3.998929 +5 3.999686 +6 0 +7 3.999262 +8 3.999134 +9 0 +10 4.00032 +11 3.996975 +12 0 +13 4.000372 +14 3.995294 +15 0 +16 4.000093 +17 3.993579 +18 0 +19 4.000056 +20 3.989317 +21 0 +22 4.000456 +23 3.980903 +24 0 +25 4.000157 +26 3.967642 +27 0 +28 4.000026 +29 3.941607 +30 0 +31 4.001535 +32 3.849364 +33 0 +34 4.004731 +35 3.165086 +36 0 +37 33.43348 +38 14.93987 +39 28.68832 +40 0 +41 13.94945 +42 28.48116 +43 0 +44 13.79357 +45 28.42184 +46 0 +47 13.79299 +48 28.4129 +49 0 +50 13.82364 +51 28.42588 +52 0 +53 13.82968 +54 28.42446 +55 0 +56 13.84005 +57 28.43343 +58 0 +59 13.84928 +60 28.45509 + +Charge difference profile (A^-1): +1 0.0003174193 +2 -0.0008571956 +3 0 +4 -7.190442e-05 +5 -0.0009008879 +6 0 +7 -0.0004135438 +8 -0.0003355023 +9 0 +10 -0.001462806 +11 0.001809459 +12 0 +13 -0.001523584 +14 0.003504276 +15 0 +16 -0.001235994 +17 0.005205752 +18 0 +19 -0.001207461 +20 0.009481304 +21 0 +22 -0.001598448 +23 0.01788192 +24 0 +25 -0.001308325 +26 0.0311569 +27 0 +28 -0.001168657 +29 0.05717759 +30 0 +31 -0.002686379 +32 0.1494348 +33 0 +34 -0.005873436 +35 0.8336992 +36 0 +37 -5.010906 +38 -1.123568 +39 -0.2629361 +40 0 +41 -0.1390976 +42 -0.05859091 +43 0 +44 0.02273203 +45 0.00355219 +46 0 +47 0.017355 +48 0.009669891 +49 0 +50 -0.007335149 +51 -0.0004928027 +52 0 +53 -0.01932944 +54 -0.001889335 +55 0 +56 -0.02374451 +57 -0.008041044 +58 0 +59 -0.03892813 +60 -0.03252406 + + +Inner cycle number 1: +Max det_pot = 0.002758348 + +Inner cycle number 2: +Max det_pot = 0.002510825 + +Inner cycle number 3: +Max det_pot = 0.002283468 + +Inner cycle number 4: +Max det_pot = 0.002074745 + +Inner cycle number 5: +Max det_pot = 0.001883463 + +Inner cycle number 6: +Max det_pot = 0.001708456 + +Inner cycle number 7: +Max det_pot = 0.001548581 + +Inner cycle number 8: +Max det_pot = 0.001402734 + +Inner cycle number 9: +Max det_pot = 0.001269851 + +Inner cycle number 10: +Max det_pot = 0.001148921 + +Inner cycle number 11: +Max det_pot = 0.001038984 + +Inner cycle number 12: +Max det_pot = 0.0009391372 + +Inner cycle number 13: +Max det_pot = 0.0008485329 + +Inner cycle number 14: +Max det_pot = 0.0007663807 + +Inner cycle number 15: +Max det_pot = 0.0006919456 + +Inner cycle number 16: +Max det_pot = 0.0006245465 + +Inner cycle number 17: +Max det_pot = 0.0005635544 + +Inner cycle number 18: +Max det_pot = 0.0005083896 + +Inner cycle number 19: +Max det_pot = 0.0004585195 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006650086 +1 -0.0007118925 +2 -0.0007134249 +3 -0.0007500736 +4 -0.0008494727 +5 -0.0008655141 +6 -0.0009075854 +7 -0.000956312 +8 -0.0009184423 +9 -0.000888564 +10 -0.0007314546 +11 -0.0006957858 +12 -0.0006511351 +13 -0.0004271452 +14 -0.0004219006 +15 -0.0003786874 +16 -0.000115984 +17 -7.98196e-05 +18 6.335019e-05 +19 0.0006004959 +20 0.0007720323 +21 0.001191284 +22 0.002352519 +23 0.002718997 +24 0.003607708 +25 0.00596702 +26 0.007412451 +27 0.01003779 +28 0.01571811 +29 0.02016822 +30 0.02676866 +31 0.03816222 +32 0.03887583 +33 0.03999653 +34 0.03798099 +35 -0.06501401 +36 -0.2426804 +37 -0.145509 +38 -0.02985857 +39 -0.0212993 +40 -0.01274004 +41 -0.003639708 +42 -0.001042959 +43 0.001553791 +44 0.000385764 +45 0.0008400654 +46 0.001294367 +47 0.0005467579 +48 -0.0002265907 +49 -0.0009999393 +50 -0.0003550405 +51 -0.001198198 +52 -0.002041356 +53 -0.0005091075 +54 -0.001468433 +55 -0.002427759 +56 -0.0009825321 +57 -0.002667796 +58 -0.004353059 +59 -0.00270358 +Maximum potential change = 0.002502938 +Maximum charge distribution change = 0.003800037 + +Current early stop count is: 0 + +Starting outer iteration number: 91 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998531 +2 3.999926 +3 0 +4 3.998928 +5 4.000029 +6 0 +7 3.999261 +8 3.99953 +9 0 +10 4.000318 +11 3.997312 +12 0 +13 4.00037 +14 3.995681 +15 0 +16 4.00009 +17 3.994098 +18 0 +19 4.000052 +20 3.98987 +21 0 +22 4.000452 +23 3.98138 +24 0 +25 4.000159 +26 3.968167 +27 0 +28 4.000053 +29 3.942424 +30 0 +31 4.001621 +32 3.85029 +33 0 +34 4.004792 +35 3.165311 +36 0 +37 33.43397 +38 14.93981 +39 28.68991 +40 0 +41 13.9503 +42 28.48153 +43 0 +44 13.79372 +45 28.42189 +46 0 +47 13.79295 +48 28.4129 +49 0 +50 13.82357 +51 28.42587 +52 0 +53 13.82959 +54 28.42446 +55 0 +56 13.83998 +57 28.43343 +58 0 +59 13.84917 +60 28.45507 + +Charge difference profile (A^-1): +1 0.0003172753 +2 -0.001126887 +3 0 +4 -7.110068e-05 +5 -0.001243774 +6 0 +7 -0.0004123002 +8 -0.0007311949 +9 0 +10 -0.001461012 +11 0.001472443 +12 0 +13 -0.001521602 +14 0.003117725 +15 0 +16 -0.001232966 +17 0.004686692 +18 0 +19 -0.001203896 +20 0.008928974 +21 0 +22 -0.001594932 +23 0.01740507 +24 0 +25 -0.001310993 +26 0.03063206 +27 0 +28 -0.001195505 +29 0.05636088 +30 0 +31 -0.002772647 +32 0.1485084 +33 0 +34 -0.005934915 +35 0.8334741 +36 0 +37 -5.011403 +38 -1.123509 +39 -0.2645238 +40 0 +41 -0.1399545 +42 -0.05896266 +43 0 +44 0.02257888 +45 0.003500809 +46 0 +47 0.01740142 +48 0.009666236 +49 0 +50 -0.007264344 +51 -0.0004847467 +52 0 +53 -0.01924521 +54 -0.001888799 +55 0 +56 -0.02367889 +57 -0.008043094 +58 0 +59 -0.03882124 +60 -0.03249867 + + +Inner cycle number 1: +Max det_pot = 0.002751882 + +Inner cycle number 2: +Max det_pot = 0.002504858 + +Inner cycle number 3: +Max det_pot = 0.002277985 + +Inner cycle number 4: +Max det_pot = 0.002069715 + +Inner cycle number 5: +Max det_pot = 0.001878858 + +Inner cycle number 6: +Max det_pot = 0.001704246 + +Inner cycle number 7: +Max det_pot = 0.001544739 + +Inner cycle number 8: +Max det_pot = 0.001399231 + +Inner cycle number 9: +Max det_pot = 0.001266662 + +Inner cycle number 10: +Max det_pot = 0.00114602 + +Inner cycle number 11: +Max det_pot = 0.001036349 + +Inner cycle number 12: +Max det_pot = 0.0009367446 + +Inner cycle number 13: +Max det_pot = 0.0008463627 + +Inner cycle number 14: +Max det_pot = 0.0007644138 + +Inner cycle number 15: +Max det_pot = 0.0006901641 + +Inner cycle number 16: +Max det_pot = 0.000622934 + +Inner cycle number 17: +Max det_pot = 0.0005620956 + +Inner cycle number 18: +Max det_pot = 0.0005070706 + +Inner cycle number 19: +Max det_pot = 0.0004573273 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006684641 +1 -0.0007154286 +2 -0.0007173068 +3 -0.0007539717 +4 -0.0008519056 +5 -0.0008683369 +6 -0.0009102088 +7 -0.0009562101 +8 -0.0009192619 +9 -0.0008896912 +10 -0.0007303407 +11 -0.000694707 +12 -0.0006496479 +13 -0.000422663 +14 -0.0004174421 +15 -0.0003730517 +16 -0.000104362 +17 -6.736159e-05 +18 7.921678e-05 +19 0.0006261979 +20 0.0008003381 +21 0.00122486 +22 0.002399855 +23 0.002778822 +24 0.003684649 +25 0.006073807 +26 0.007546967 +27 0.01020552 +28 0.01593538 +29 0.02040952 +30 0.02702096 +31 0.0383769 +32 0.0389051 +33 0.03977567 +34 0.03737212 +35 -0.06622383 +36 -0.2449268 +37 -0.1469263 +38 -0.03035802 +39 -0.02164655 +40 -0.01293508 +41 -0.003699838 +42 -0.001068423 +43 0.001562992 +44 0.000392946 +45 0.0008523756 +46 0.001311805 +47 0.0005533927 +48 -0.0002241676 +49 -0.001001728 +50 -0.0003597268 +51 -0.001207048 +52 -0.00205437 +53 -0.0005177293 +54 -0.001482306 +55 -0.002446884 +56 -0.0009972925 +57 -0.002692681 +58 -0.004388069 +59 -0.002735696 +Maximum potential change = 0.002496766 +Maximum charge distribution change = 0.001764106 + +Current early stop count is: 0 + +Starting outer iteration number: 92 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99853 +2 4.000217 +3 0 +4 3.998927 +5 4.000401 +6 0 +7 3.999258 +8 3.999962 +9 0 +10 4.000316 +11 3.997677 +12 0 +13 4.000367 +14 3.996102 +15 0 +16 4.000086 +17 3.994673 +18 0 +19 4.000048 +20 3.99048 +21 0 +22 4.000448 +23 3.981902 +24 0 +25 4.000161 +26 3.968742 +27 0 +28 4.000079 +29 3.943342 +30 0 +31 4.001706 +32 3.851331 +33 0 +34 4.004851 +35 3.165614 +36 0 +37 33.43197 +38 14.93793 +39 28.69065 +40 0 +41 13.95099 +42 28.48181 +43 0 +44 13.79382 +45 28.42192 +46 0 +47 13.79287 +48 28.4129 +49 0 +50 13.82356 +51 28.42588 +52 0 +53 13.82958 +54 28.42447 +55 0 +56 13.84001 +57 28.43345 +58 0 +59 13.84916 +60 28.45506 + +Charge difference profile (A^-1): +1 0.0003179857 +2 -0.001417989 +3 0 +4 -6.944355e-05 +5 -0.001616199 +6 0 +7 -0.0004101001 +8 -0.001163646 +9 0 +10 -0.001458617 +11 0.00110786 +12 0 +13 -0.001518831 +14 0.00269681 +15 0 +16 -0.00122883 +17 0.004112358 +18 0 +19 -0.001199224 +20 0.008318749 +21 0 +22 -0.001590663 +23 0.01688238 +24 0 +25 -0.001312889 +26 0.03005633 +27 0 +28 -0.00122148 +29 0.05544278 +30 0 +31 -0.002857339 +32 0.1474679 +33 0 +34 -0.005994191 +35 0.8331706 +36 0 +37 -5.009396 +38 -1.12163 +39 -0.2652662 +40 0 +41 -0.140639 +42 -0.05923676 +43 0 +44 0.02248469 +45 0.003467455 +46 0 +47 0.01747928 +48 0.009672361 +49 0 +50 -0.007254108 +51 -0.0004871137 +52 0 +53 -0.01923005 +54 -0.001899772 +55 0 +56 -0.02371118 +57 -0.008063712 +58 0 +59 -0.03881506 +60 -0.03248896 + + +Inner cycle number 1: +Max det_pot = 0.002743791 + +Inner cycle number 2: +Max det_pot = 0.002497396 + +Inner cycle number 3: +Max det_pot = 0.002271127 + +Inner cycle number 4: +Max det_pot = 0.002063426 + +Inner cycle number 5: +Max det_pot = 0.0018731 + +Inner cycle number 6: +Max det_pot = 0.001698983 + +Inner cycle number 7: +Max det_pot = 0.001539934 + +Inner cycle number 8: +Max det_pot = 0.001394851 + +Inner cycle number 9: +Max det_pot = 0.001262674 + +Inner cycle number 10: +Max det_pot = 0.001142393 + +Inner cycle number 11: +Max det_pot = 0.001033053 + +Inner cycle number 12: +Max det_pot = 0.0009337534 + +Inner cycle number 13: +Max det_pot = 0.0008436496 + +Inner cycle number 14: +Max det_pot = 0.0007619548 + +Inner cycle number 15: +Max det_pot = 0.0006879369 + +Inner cycle number 16: +Max det_pot = 0.0006209181 + +Inner cycle number 17: +Max det_pot = 0.0005602719 + +Inner cycle number 18: +Max det_pot = 0.0005054216 + +Inner cycle number 19: +Max det_pot = 0.000455837 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006720893 +1 -0.0007202764 +2 -0.0007213083 +3 -0.0007579069 +4 -0.0008560716 +5 -0.0008712988 +6 -0.0009128384 +7 -0.0009581838 +8 -0.0009202529 +9 -0.0008908025 +10 -0.0007309404 +11 -0.0006937763 +12 -0.0006481567 +13 -0.0004201747 +14 -0.0004130889 +15 -0.0003673409 +16 -9.550104e-05 +17 -5.496785e-05 +18 9.522828e-05 +19 0.000648894 +20 0.0008285778 +21 0.001258721 +22 0.002444848 +23 0.002838841 +24 0.003762056 +25 0.006177985 +26 0.007681695 +27 0.01037359 +28 0.01614736 +29 0.02064859 +30 0.02726956 +31 0.03857984 +32 0.03892622 +33 0.03954626 +34 0.03675093 +35 -0.06743885 +36 -0.2471662 +37 -0.1483403 +38 -0.03086016 +39 -0.02199566 +40 -0.01313117 +41 -0.003760444 +42 -0.001094298 +43 0.001571849 +44 0.0004001259 +45 0.0008646949 +46 0.001329264 +47 0.0005600517 +48 -0.0002217261 +49 -0.001003504 +50 -0.000364419 +51 -0.001215871 +52 -0.002067323 +53 -0.0005263874 +54 -0.0014962 +55 -0.002466012 +56 -0.00101211 +57 -0.00271756 +58 -0.00442301 +59 -0.002767822 +Maximum potential change = 0.002489047 +Maximum charge distribution change = 0.002230202 + +Current early stop count is: 0 + +Starting outer iteration number: 93 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998531 +2 4.000296 +3 0 +4 3.998927 +5 4.000498 +6 0 +7 3.999259 +8 4.000071 +9 0 +10 4.000316 +11 3.99777 +12 0 +13 4.000367 +14 3.996207 +15 0 +16 4.000085 +17 3.994811 +18 0 +19 4.000047 +20 3.990623 +21 0 +22 4.000447 +23 3.982025 +24 0 +25 4.000168 +26 3.968876 +27 0 +28 4.00011 +29 3.943571 +30 0 +31 4.001796 +32 3.851598 +33 0 +34 4.004915 +35 3.165303 +36 0 +37 33.43086 +38 14.93643 +39 28.69156 +40 0 +41 13.95173 +42 28.48211 +43 0 +44 13.79384 +45 28.42192 +46 0 +47 13.79277 +48 28.41288 +49 0 +50 13.82347 +51 28.42586 +52 0 +53 13.82951 +54 28.42447 +55 0 +56 13.83997 +57 28.43346 +58 0 +59 13.84909 +60 28.45504 + +Charge difference profile (A^-1): +1 0.0003169198 +2 -0.001497172 +3 0 +4 -7.015044e-05 +5 -0.001713044 +6 0 +7 -0.0004106413 +8 -0.001272112 +9 0 +10 -0.001458939 +11 0.001014848 +12 0 +13 -0.001518964 +14 0.002591186 +15 0 +16 -0.001228182 +17 0.003974346 +18 0 +19 -0.00119846 +20 0.00817576 +21 0 +22 -0.001590357 +23 0.01675963 +24 0 +25 -0.001319195 +26 0.02992311 +27 0 +28 -0.001253206 +29 0.05521351 +30 0 +31 -0.002947904 +32 0.1472005 +33 0 +34 -0.006057635 +35 0.8334817 +36 0 +37 -5.008288 +38 -1.120125 +39 -0.2661755 +40 0 +41 -0.1413832 +42 -0.05954223 +43 0 +44 0.02245943 +45 0.003465555 +46 0 +47 0.0175824 +48 0.009685222 +49 0 +50 -0.00716472 +51 -0.0004677625 +52 0 +53 -0.01916135 +54 -0.001899844 +55 0 +56 -0.02367273 +57 -0.008069182 +58 0 +59 -0.03874313 +60 -0.03246888 + + +Inner cycle number 1: +Max det_pot = 0.002736352 + +Inner cycle number 2: +Max det_pot = 0.002490534 + +Inner cycle number 3: +Max det_pot = 0.002264822 + +Inner cycle number 4: +Max det_pot = 0.002057644 + +Inner cycle number 5: +Max det_pot = 0.001867806 + +Inner cycle number 6: +Max det_pot = 0.001694144 + +Inner cycle number 7: +Max det_pot = 0.001535517 + +Inner cycle number 8: +Max det_pot = 0.001390825 + +Inner cycle number 9: +Max det_pot = 0.001259008 + +Inner cycle number 10: +Max det_pot = 0.00113906 + +Inner cycle number 11: +Max det_pot = 0.001030024 + +Inner cycle number 12: +Max det_pot = 0.0009310039 + +Inner cycle number 13: +Max det_pot = 0.0008411558 + +Inner cycle number 14: +Max det_pot = 0.0007596946 + +Inner cycle number 15: +Max det_pot = 0.0006858899 + +Inner cycle number 16: +Max det_pot = 0.0006190652 + +Inner cycle number 17: +Max det_pot = 0.0005585957 + +Inner cycle number 18: +Max det_pot = 0.000503906 + +Inner cycle number 19: +Max det_pot = 0.0004544673 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006758625 +1 -0.0007252927 +2 -0.0007253998 +3 -0.0007618835 +4 -0.0008604742 +5 -0.0008743623 +6 -0.0009154841 +7 -0.0009604686 +8 -0.0009213705 +9 -0.0008919108 +10 -0.0007317777 +11 -0.0006929545 +12 -0.0006466723 +13 -0.0004179625 +14 -0.0004088006 +15 -0.0003615694 +16 -8.701357e-05 +17 -4.259111e-05 +18 0.0001113627 +19 0.0006711487 +20 0.0008568107 +21 0.001292842 +22 0.00248969 +23 0.0028991 +24 0.003839895 +25 0.006281992 +26 0.007816677 +27 0.01054194 +28 0.01635785 +29 0.02088549 +30 0.02751438 +31 0.03877543 +32 0.03893937 +33 0.03930841 +34 0.03612188 +35 -0.06865652 +36 -0.2493993 +37 -0.149752 +38 -0.03136516 +39 -0.02234679 +40 -0.01332841 +41 -0.00382156 +42 -0.001120548 +43 0.001580463 +44 0.0004073259 +45 0.0008770516 +46 0.001346777 +47 0.0005667396 +48 -0.000219197 +49 -0.001005134 +50 -0.0003690989 +51 -0.00122461 +52 -0.002080121 +53 -0.0005350715 +54 -0.001510045 +55 -0.002485019 +56 -0.001026972 +57 -0.002742367 +58 -0.004457763 +59 -0.002799948 +Maximum potential change = 0.002481951 +Maximum charge distribution change = 0.00167273 + +Current early stop count is: 0 + +Starting outer iteration number: 94 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998533 +2 4.000073 +3 0 +4 3.998929 +5 4.000201 +6 0 +7 3.99926 +8 3.999715 +9 0 +10 4.000317 +11 3.997477 +12 0 +13 4.000368 +14 3.995863 +15 0 +16 4.000085 +17 3.99432 +18 0 +19 4.000047 +20 3.990094 +21 0 +22 4.000448 +23 3.981576 +24 0 +25 4.000175 +26 3.968377 +27 0 +28 4.000144 +29 3.942796 +30 0 +31 4.001888 +32 3.850737 +33 0 +34 4.004978 +35 3.164107 +36 0 +37 33.42938 +38 14.93418 +39 28.69212 +40 0 +41 13.95249 +42 28.4824 +43 0 +44 13.79376 +45 28.42187 +46 0 +47 13.79269 +48 28.41286 +49 0 +50 13.82337 +51 28.42582 +52 0 +53 13.8295 +54 28.42447 +55 0 +56 13.83998 +57 28.43347 +58 0 +59 13.84909 +60 28.45503 + +Charge difference profile (A^-1): +1 0.0003153491 +2 -0.001274322 +3 0 +4 -7.144823e-05 +5 -0.001416265 +6 0 +7 -0.0004118478 +8 -0.0009166749 +9 0 +10 -0.001459991 +11 0.001308064 +12 0 +13 -0.001519829 +14 0.002935784 +15 0 +16 -0.001228369 +17 0.004465251 +18 0 +19 -0.001198654 +20 0.008704459 +21 0 +22 -0.001591146 +23 0.01720856 +24 0 +25 -0.001326822 +26 0.03042152 +27 0 +28 -0.001286814 +29 0.05598905 +30 0 +31 -0.003039923 +32 0.1480615 +33 0 +34 -0.006121327 +35 0.8346774 +36 0 +37 -5.006808 +38 -1.117877 +39 -0.2667351 +40 0 +41 -0.1421413 +42 -0.05983374 +43 0 +44 0.02253784 +45 0.003521775 +46 0 +47 0.01766215 +48 0.009707965 +49 0 +50 -0.007069812 +51 -0.0004299749 +52 0 +53 -0.01914839 +54 -0.001903671 +55 0 +56 -0.02368056 +57 -0.008076949 +58 0 +59 -0.03873785 +60 -0.03245651 + + +Inner cycle number 1: +Max det_pot = 0.002728692 + +Inner cycle number 2: +Max det_pot = 0.002483469 + +Inner cycle number 3: +Max det_pot = 0.002258331 + +Inner cycle number 4: +Max det_pot = 0.002051691 + +Inner cycle number 5: +Max det_pot = 0.001862357 + +Inner cycle number 6: +Max det_pot = 0.001689163 + +Inner cycle number 7: +Max det_pot = 0.001530971 + +Inner cycle number 8: +Max det_pot = 0.001386681 + +Inner cycle number 9: +Max det_pot = 0.001255235 + +Inner cycle number 10: +Max det_pot = 0.001135628 + +Inner cycle number 11: +Max det_pot = 0.001026907 + +Inner cycle number 12: +Max det_pot = 0.0009281739 + +Inner cycle number 13: +Max det_pot = 0.0008385892 + +Inner cycle number 14: +Max det_pot = 0.0007573685 + +Inner cycle number 15: +Max det_pot = 0.0006837831 + +Inner cycle number 16: +Max det_pot = 0.0006171583 + +Inner cycle number 17: +Max det_pot = 0.0005568706 + +Inner cycle number 18: +Max det_pot = 0.0005023462 + +Inner cycle number 19: +Max det_pot = 0.0004530576 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.000679612 +1 -0.0007290892 +2 -0.0007294178 +3 -0.0007657885 +4 -0.0008633014 +5 -0.0008773173 +6 -0.0009180151 +7 -0.0009609252 +8 -0.0009223722 +9 -0.0008929056 +10 -0.0007310727 +11 -0.000692033 +12 -0.000645068 +13 -0.0004139487 +14 -0.0004043348 +15 -0.0003555648 +16 -7.599038e-05 +17 -2.990697e-05 +18 0.0001278043 +19 0.0006960771 +20 0.0008853865 +21 0.00132738 +22 0.002537033 +23 0.002959902 +24 0.003918332 +25 0.006388768 +26 0.007952246 +27 0.01071079 +28 0.01657152 +29 0.02112075 +30 0.0277557 +31 0.03896909 +32 0.03894523 +33 0.03906258 +34 0.03549033 +35 -0.06987336 +36 -0.2516257 +37 -0.1511601 +38 -0.03187271 +39 -0.02269977 +40 -0.01352684 +41 -0.003883173 +42 -0.001147093 +43 0.001588986 +44 0.0004145878 +45 0.0008894463 +46 0.001364305 +47 0.0005734637 +48 -0.0002165794 +49 -0.001006622 +50 -0.0003737537 +51 -0.001233307 +52 -0.002092861 +53 -0.0005437852 +54 -0.001523888 +55 -0.00250399 +56 -0.00104188 +57 -0.002767162 +58 -0.004492444 +59 -0.002832082 +Maximum potential change = 0.002474647 +Maximum charge distribution change = 0.002496733 + +Current early stop count is: 0 + +Starting outer iteration number: 95 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998534 +2 3.999758 +3 0 +4 3.998929 +5 3.999784 +6 0 +7 3.999261 +8 3.999217 +9 0 +10 4.000317 +11 3.997066 +12 0 +13 4.000368 +14 3.99538 +15 0 +16 4.000085 +17 3.993633 +18 0 +19 4.000046 +20 3.989357 +21 0 +22 4.000448 +23 3.980952 +24 0 +25 4.000182 +26 3.967686 +27 0 +28 4.000177 +29 3.941702 +30 0 +31 4.001979 +32 3.849518 +33 0 +34 4.005039 +35 3.162637 +36 0 +37 33.42758 +38 14.93149 +39 28.69248 +40 0 +41 13.95318 +42 28.48267 +43 0 +44 13.79353 +45 28.42176 +46 0 +47 13.79248 +48 28.41282 +49 0 +50 13.82313 +51 28.42575 +52 0 +53 13.82936 +54 28.42445 +55 0 +56 13.83986 +57 28.43345 +58 0 +59 13.84896 +60 28.45499 + +Charge difference profile (A^-1): +1 0.0003142769 +2 -0.0009594324 +3 0 +4 -7.197265e-05 +5 -0.0009988213 +6 0 +7 -0.0004121601 +8 -0.000418407 +9 0 +10 -0.001460145 +11 0.001718672 +12 0 +13 -0.001519737 +14 0.003418349 +15 0 +16 -0.001227454 +17 0.00515215 +18 0 +19 -0.001197653 +20 0.009441458 +21 0 +22 -0.001590834 +23 0.01783277 +24 0 +25 -0.001333482 +26 0.03111281 +27 0 +28 -0.001319533 +29 0.05708262 +30 0 +31 -0.003130208 +32 0.1492811 +33 0 +34 -0.006182319 +35 0.8361484 +36 0 +37 -5.005012 +38 -1.11519 +39 -0.267096 +40 0 +41 -0.1428352 +42 -0.06010124 +43 0 +44 0.02276782 +45 0.003624918 +46 0 +47 0.01787196 +48 0.0097535 +49 0 +50 -0.006830057 +51 -0.0003611441 +52 0 +53 -0.01901737 +54 -0.001884878 +55 0 +56 -0.02355741 +57 -0.008059455 +58 0 +59 -0.03861074 +60 -0.03242308 + + +Inner cycle number 1: +Max det_pot = 0.002720848 + +Inner cycle number 2: +Max det_pot = 0.002476235 + +Inner cycle number 3: +Max det_pot = 0.002251684 + +Inner cycle number 4: +Max det_pot = 0.002045596 + +Inner cycle number 5: +Max det_pot = 0.001856777 + +Inner cycle number 6: +Max det_pot = 0.001684063 + +Inner cycle number 7: +Max det_pot = 0.001526317 + +Inner cycle number 8: +Max det_pot = 0.001382438 + +Inner cycle number 9: +Max det_pot = 0.001251373 + +Inner cycle number 10: +Max det_pot = 0.001132116 + +Inner cycle number 11: +Max det_pot = 0.001023716 + +Inner cycle number 12: +Max det_pot = 0.0009252774 + +Inner cycle number 13: +Max det_pot = 0.0008359622 + +Inner cycle number 14: +Max det_pot = 0.0007549876 + +Inner cycle number 15: +Max det_pot = 0.0006816269 + +Inner cycle number 16: +Max det_pot = 0.0006152066 + +Inner cycle number 17: +Max det_pot = 0.0005551051 + +Inner cycle number 18: +Max det_pot = 0.0005007499 + +Inner cycle number 19: +Max det_pot = 0.0004516149 +... converged at inner iteration number: 19 + +Converged potential from Poisson solver (V): +0 -0.0006831895 +1 -0.0007314491 +2 -0.0007332275 +3 -0.0007695145 +4 -0.000864269 +5 -0.0008799915 +6 -0.0009203073 +7 -0.0009592125 +8 -0.0009230614 +9 -0.0008936784 +10 -0.000728549 +11 -0.0006908417 +12 -0.0006432223 +13 -0.0004078038 +14 -0.0003994915 +15 -0.0003491644 +16 -6.195284e-05 +17 -1.665048e-05 +18 0.0001447295 +19 0.0007241918 +20 0.0009145862 +21 0.001362489 +22 0.002587303 +23 0.003021487 +24 0.003997525 +25 0.006498783 +26 0.008088664 +27 0.01088035 +28 0.01678914 +29 0.02135473 +30 0.02799379 +31 0.03916178 +32 0.03894435 +33 0.03880918 +34 0.03485735 +35 -0.07108862 +36 -0.2538454 +37 -0.1525642 +38 -0.03238267 +39 -0.0230545 +40 -0.01372633 +41 -0.003945267 +42 -0.001173814 +43 0.00159764 +44 0.0004219437 +45 0.0009019989 +46 0.001382054 +47 0.0005802417 +48 -0.0002137518 +49 -0.001007745 +50 -0.0003783596 +51 -0.001241855 +52 -0.00210535 +53 -0.0005525095 +54 -0.001537611 +55 -0.002522713 +56 -0.001056813 +57 -0.002791834 +58 -0.004526855 +59 -0.002864203 +Maximum potential change = 0.002467169 +Maximum charge distribution change = 0.00298636 + +Current early stop count is: 0 + +Starting outer iteration number: 96 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998535 +2 3.999534 +3 0 +4 3.998929 +5 3.999483 +6 0 +7 3.99926 +8 3.998856 +9 0 +10 4.000316 +11 3.996771 +12 0 +13 4.000367 +14 3.995031 +15 0 +16 4.000083 +17 3.993128 +18 0 +19 4.000044 +20 3.988816 +21 0 +22 4.000446 +23 3.980497 +24 0 +25 4.000188 +26 3.967182 +27 0 +28 4.000209 +29 3.940895 +30 0 +31 4.002067 +32 3.848616 +33 0 +34 4.005098 +35 3.161421 +36 0 +37 33.42659 +38 14.9296 +39 28.69317 +40 0 +41 13.95405 +42 28.483 +43 0 +44 13.79361 +45 28.42174 +46 0 +47 13.79259 +48 28.41282 +49 0 +50 13.82323 +51 28.42574 +52 0 +53 13.82955 +54 28.42449 +55 0 +56 13.84006 +57 28.43349 +58 0 +59 13.84914 +60 28.45501 + +Charge difference profile (A^-1): +1 0.0003137669 +2 -0.0007352937 +3 0 +4 -7.166669e-05 +5 -0.0006983534 +6 0 +7 -0.0004115479 +8 -5.69977e-05 +9 0 +10 -0.001459271 +11 0.002013492 +12 0 +13 -0.001518615 +14 0.003767398 +15 0 +16 -0.001225453 +17 0.005656615 +18 0 +19 -0.001195475 +20 0.009982776 +21 0 +22 -0.00158937 +23 0.01828811 +24 0 +25 -0.001339172 +26 0.03161689 +27 0 +28 -0.001351457 +29 0.05789037 +30 0 +31 -0.00321886 +32 0.1501822 +33 0 +34 -0.00624061 +35 0.8373635 +36 0 +37 -5.004016 +38 -1.113303 +39 -0.2677803 +40 0 +41 -0.1437004 +42 -0.06042791 +43 0 +44 0.02269146 +45 0.003649328 +46 0 +47 0.01775623 +48 0.009750234 +49 0 +50 -0.006925618 +51 -0.0003541821 +52 0 +53 -0.01920132 +54 -0.001920208 +55 0 +56 -0.02375848 +57 -0.008098847 +58 0 +59 -0.03879614 +60 -0.03244022 + + +Inner cycle number 1: +Max det_pot = 0.002776176 + +Inner cycle number 2: +Max det_pot = 0.002469531 + +Inner cycle number 3: +Max det_pot = 0.002245525 + +Inner cycle number 4: +Max det_pot = 0.002039948 + +Inner cycle number 5: +Max det_pot = 0.001851607 + +Inner cycle number 6: +Max det_pot = 0.001679338 + +Inner cycle number 7: +Max det_pot = 0.001522004 + +Inner cycle number 8: +Max det_pot = 0.001378508 + +Inner cycle number 9: +Max det_pot = 0.001247795 + +Inner cycle number 10: +Max det_pot = 0.001128862 + +Inner cycle number 11: +Max det_pot = 0.001020759 + +Inner cycle number 12: +Max det_pot = 0.000922594 + +Inner cycle number 13: +Max det_pot = 0.0008335285 + +Inner cycle number 14: +Max det_pot = 0.0007527821 + +Inner cycle number 15: +Max det_pot = 0.0006796294 + +Inner cycle number 16: +Max det_pot = 0.0006133987 + +Inner cycle number 17: +Max det_pot = 0.0005534697 + +Inner cycle number 18: +Max det_pot = 0.0004992712 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.000686541 +1 -0.0007329258 +2 -0.0007366039 +3 -0.0007730087 +4 -0.0008641368 +5 -0.0008822101 +6 -0.0009223048 +7 -0.0009562767 +8 -0.000923362 +9 -0.0008941829 +10 -0.0007250252 +11 -0.0006893999 +12 -0.0006410904 +13 -0.0004005404 +14 -0.0003944672 +15 -0.0003423198 +16 -4.641059e-05 +17 -3.433153e-06 +18 0.0001621689 +19 0.0007536127 +20 0.0009429997 +21 0.001398148 +22 0.002638329 +23 0.003080817 +24 0.004077358 +25 0.006608504 +26 0.008219161 +27 0.0110503 +28 0.0170043 +29 0.02157582 +30 0.02822816 +31 0.03934779 +32 0.03893664 +33 0.03854846 +34 0.03423313 +35 -0.07227955 +36 -0.2560139 +37 -0.1539375 +38 -0.03288528 +39 -0.02340428 +40 -0.01392329 +41 -0.004006684 +42 -0.001200463 +43 0.001605758 +44 0.000429185 +45 0.000914171 +46 0.001399157 +47 0.0005869018 +48 -0.0002110627 +49 -0.001009027 +50 -0.000382879 +51 -0.001250368 +52 -0.002117857 +53 -0.00056112 +54 -0.001551236 +55 -0.002541352 +56 -0.001071528 +57 -0.002816182 +58 -0.004560835 +59 -0.002895735 +Maximum potential change = 0.002415213 +Maximum charge distribution change = 0.002096104 + +Current early stop count is: 0 + +Starting outer iteration number: 97 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998534 +2 3.999437 +3 0 +4 3.998928 +5 3.999348 +6 0 +7 3.999258 +8 3.998688 +9 0 +10 4.000314 +11 3.996639 +12 0 +13 4.000365 +14 3.99487 +15 0 +16 4.000079 +17 3.992883 +18 0 +19 4.00004 +20 3.988552 +21 0 +22 4.000444 +23 3.980279 +24 0 +25 4.000193 +26 3.96694 +27 0 +28 4.00024 +29 3.940494 +30 0 +31 4.002154 +32 3.848171 +33 0 +34 4.00515 +35 3.160577 +36 0 +37 33.4248 +38 14.92722 +39 28.69363 +40 0 +41 13.95462 +42 28.48324 +43 0 +44 13.7933 +45 28.42164 +46 0 +47 13.79219 +48 28.41275 +49 0 +50 13.82282 +51 28.42565 +52 0 +53 13.82922 +54 28.42444 +55 0 +56 13.83976 +57 28.43344 +58 0 +59 13.84885 +60 28.45495 + +Charge difference profile (A^-1): +1 0.0003139209 +2 -0.0006388597 +3 0 +4 -7.043835e-05 +5 -0.0005628762 +6 0 +7 -0.0004098866 +8 0.0001110309 +9 0 +10 -0.001457368 +11 0.002145842 +12 0 +13 -0.001516432 +14 0.003928354 +15 0 +16 -0.001222266 +17 0.005901801 +18 0 +19 -0.001192095 +20 0.01024699 +21 0 +22 -0.001586946 +23 0.01850609 +24 0 +25 -0.00134427 +26 0.03185912 +27 0 +28 -0.001382987 +29 0.05829053 +30 0 +31 -0.003305583 +32 0.1506274 +33 0 +34 -0.006293085 +35 0.8382076 +36 0 +37 -5.002231 +38 -1.110918 +39 -0.2682419 +40 0 +41 -0.1442727 +42 -0.06067355 +43 0 +44 0.0230009 +45 0.003745885 +46 0 +47 0.01815465 +48 0.009815947 +49 0 +50 -0.006515261 +51 -0.0002656067 +52 0 +53 -0.01887134 +54 -0.001869885 +55 0 +56 -0.02345739 +57 -0.008053456 +58 0 +59 -0.03850243 +60 -0.03238021 + + +Inner cycle number 1: +Max det_pot = 0.002844265 + +Inner cycle number 2: +Max det_pot = 0.002462489 + +Inner cycle number 3: +Max det_pot = 0.002239056 + +Inner cycle number 4: +Max det_pot = 0.002034017 + +Inner cycle number 5: +Max det_pot = 0.001846178 + +Inner cycle number 6: +Max det_pot = 0.001674376 + +Inner cycle number 7: +Max det_pot = 0.001517476 + +Inner cycle number 8: +Max det_pot = 0.00137438 + +Inner cycle number 9: +Max det_pot = 0.001244037 + +Inner cycle number 10: +Max det_pot = 0.001125445 + +Inner cycle number 11: +Max det_pot = 0.001017655 + +Inner cycle number 12: +Max det_pot = 0.0009197766 + +Inner cycle number 13: +Max det_pot = 0.0008309734 + +Inner cycle number 14: +Max det_pot = 0.0007504666 + +Inner cycle number 15: +Max det_pot = 0.0006775324 + +Inner cycle number 16: +Max det_pot = 0.0006115007 + +Inner cycle number 17: +Max det_pot = 0.0005517528 + +Inner cycle number 18: +Max det_pot = 0.0004977189 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0006896788 +1 -0.0007341892 +2 -0.0007398037 +3 -0.0007762795 +4 -0.0008637256 +5 -0.0008841686 +6 -0.0009240202 +7 -0.0009530165 +8 -0.0009233537 +9 -0.0008944277 +10 -0.0007212304 +11 -0.000687665 +12 -0.0006386842 +13 -0.0003929325 +14 -0.0003890012 +15 -0.000335052 +16 -3.031112e-05 +17 1.049777e-05 +18 0.0001800964 +19 0.0007836227 +20 0.0009723495 +21 0.001434329 +22 0.00269008 +23 0.003141581 +24 0.004157775 +25 0.006719112 +26 0.008351952 +27 0.01122054 +28 0.01721983 +29 0.02179819 +30 0.02845884 +31 0.03952917 +32 0.03892263 +33 0.03828115 +34 0.03360226 +35 -0.07347397 +36 -0.2581805 +37 -0.1553102 +38 -0.03339124 +39 -0.02375636 +40 -0.01412148 +41 -0.004068671 +42 -0.00122725 +43 0.001614171 +44 0.0004365297 +45 0.0009266827 +46 0.001416836 +47 0.0005936463 +48 -0.0002080078 +49 -0.001009662 +50 -0.00038734 +51 -0.001258573 +52 -0.002129806 +53 -0.0005697291 +54 -0.001564606 +55 -0.002559482 +56 -0.001086272 +57 -0.002840302 +58 -0.004594333 +59 -0.002927293 +Maximum potential change = 0.002408077 +Maximum charge distribution change = 0.002649836 + +Current early stop count is: 0 + +Starting outer iteration number: 98 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998534 +2 3.99944 +3 0 +4 3.998926 +5 3.99934 +6 0 +7 3.999257 +8 3.998669 +9 0 +10 4.000313 +11 3.996632 +12 0 +13 4.000363 +14 3.994855 +15 0 +16 4.000076 +17 3.992838 +18 0 +19 4.000037 +20 3.988501 +21 0 +22 4.000442 +23 3.980244 +24 0 +25 4.000198 +26 3.9669 +27 0 +28 4.000272 +29 3.940411 +30 0 +31 4.002241 +32 3.848079 +33 0 +34 4.005202 +35 3.160013 +36 0 +37 33.42374 +38 14.92568 +39 28.69442 +40 0 +41 13.95545 +42 28.48357 +43 0 +44 13.7935 +45 28.42167 +46 0 +47 13.79237 +48 28.41277 +49 0 +50 13.82301 +51 28.42568 +52 0 +53 13.82946 +54 28.42449 +55 0 +56 13.84001 +57 28.43349 +58 0 +59 13.84905 +60 28.45497 + +Charge difference profile (A^-1): +1 0.0003140408 +2 -0.0006416004 +3 0 +4 -6.926803e-05 +5 -0.0005552327 +6 0 +7 -0.0004083265 +8 0.000129435 +9 0 +10 -0.001455513 +11 0.002152496 +12 0 +13 -0.001514341 +14 0.003943817 +15 0 +16 -0.001219283 +17 0.005946492 +18 0 +19 -0.001188972 +20 0.01029719 +21 0 +22 -0.001584818 +23 0.01854067 +24 0 +25 -0.001349862 +26 0.03189906 +27 0 +28 -0.001415361 +29 0.05837434 +30 0 +31 -0.003392403 +32 0.15072 +33 0 +34 -0.006344738 +35 0.8387723 +36 0 +37 -5.001169 +38 -1.109378 +39 -0.2690272 +40 0 +41 -0.145107 +42 -0.06099645 +43 0 +44 0.0228022 +45 0.003719387 +46 0 +47 0.01798224 +48 0.009795095 +49 0 +50 -0.006710222 +51 -0.0002888881 +52 0 +53 -0.01911532 +54 -0.001918423 +55 0 +56 -0.02370977 +57 -0.008104852 +58 0 +59 -0.03870501 +60 -0.03240209 + + +Inner cycle number 1: +Max det_pot = 0.002912327 + +Inner cycle number 2: +Max det_pot = 0.002455937 + +Inner cycle number 3: +Max det_pot = 0.002233037 + +Inner cycle number 4: +Max det_pot = 0.002028498 + +Inner cycle number 5: +Max det_pot = 0.001841127 + +Inner cycle number 6: +Max det_pot = 0.00166976 + +Inner cycle number 7: +Max det_pot = 0.001513264 + +Inner cycle number 8: +Max det_pot = 0.001370541 + +Inner cycle number 9: +Max det_pot = 0.001240543 + +Inner cycle number 10: +Max det_pot = 0.001122267 + +Inner cycle number 11: +Max det_pot = 0.001014769 + +Inner cycle number 12: +Max det_pot = 0.0009171566 + +Inner cycle number 13: +Max det_pot = 0.0008285973 + +Inner cycle number 14: +Max det_pot = 0.0007483133 + +Inner cycle number 15: +Max det_pot = 0.0006755824 + +Inner cycle number 16: +Max det_pot = 0.0006097358 + +Inner cycle number 17: +Max det_pot = 0.0005501563 + +Inner cycle number 18: +Max det_pot = 0.0004962755 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0006926575 +1 -0.000735654 +2 -0.0007428501 +3 -0.0007793644 +4 -0.0008635738 +5 -0.0008859127 +6 -0.0009254981 +7 -0.0009500665 +8 -0.0009231073 +9 -0.0008944502 +10 -0.0007176976 +11 -0.0006857069 +12 -0.0006360451 +13 -0.0003856035 +14 -0.0003831987 +15 -0.0003274175 +16 -1.452653e-05 +17 2.494924e-05 +18 0.0001984547 +19 0.0008132718 +20 0.001002329 +21 0.001470991 +22 0.002741694 +23 0.003203261 +24 0.004238741 +25 0.006829559 +26 0.008485989 +27 0.011391 +28 0.01743394 +29 0.02202005 +30 0.02868581 +31 0.03970403 +32 0.0389022 +33 0.03800716 +34 0.03296462 +35 -0.07467051 +36 -0.2603411 +37 -0.1566805 +38 -0.0338998 +39 -0.02411039 +40 -0.01432097 +41 -0.004131176 +42 -0.001254579 +43 0.001622017 +44 0.0004438621 +45 0.000938978 +46 0.001434094 +47 0.0006003886 +48 -0.0002051356 +49 -0.00101066 +50 -0.000391827 +51 -0.001266984 +52 -0.00214214 +53 -0.0005784037 +54 -0.001578201 +55 -0.002577998 +56 -0.001101095 +57 -0.002864608 +58 -0.00462812 +59 -0.002958884 +Maximum potential change = 0.002401439 +Maximum charge distribution change = 0.001711232 + +Current early stop count is: 0 + +Starting outer iteration number: 99 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998535 +2 3.999503 +3 0 +4 3.998927 +5 3.99941 +6 0 +7 3.999257 +8 3.998741 +9 0 +10 4.000312 +11 3.996701 +12 0 +13 4.000362 +14 3.994927 +15 0 +16 4.000076 +17 3.992916 +18 0 +19 4.000037 +20 3.988582 +21 0 +22 4.000443 +23 3.980321 +24 0 +25 4.000207 +26 3.966982 +27 0 +28 4.00031 +29 3.940522 +30 0 +31 4.002333 +32 3.848204 +33 0 +34 4.005257 +35 3.159618 +36 0 +37 33.4324 +38 14.92998 +39 28.69793 +40 0 +41 13.9569 +42 28.48424 +43 0 +44 13.79353 +45 28.42168 +46 0 +47 13.79195 +48 28.41271 +49 0 +50 13.82206 +51 28.42549 +52 0 +53 13.82831 +54 28.4243 +55 0 +56 13.83878 +57 28.43328 +58 0 +59 13.84785 +60 28.45477 + +Charge difference profile (A^-1): +1 0.0003132213 +2 -0.0007040756 +3 0 +4 -6.947874e-05 +5 -0.0006248444 +6 0 +7 -0.0004085556 +8 5.715159e-05 +9 0 +10 -0.001455188 +11 0.002083421 +12 0 +13 -0.001514069 +14 0.003871289 +15 0 +16 -0.00121884 +17 0.005868873 +18 0 +19 -0.00118875 +20 0.01021703 +21 0 +22 -0.001585561 +23 0.01846404 +24 0 +25 -0.001358783 +26 0.03181632 +27 0 +28 -0.001452647 +29 0.05826273 +30 0 +31 -0.003484246 +32 0.1505949 +33 0 +34 -0.006399736 +35 0.8391672 +36 0 +37 -5.009833 +38 -1.113684 +39 -0.272546 +40 0 +41 -0.1465533 +42 -0.06167374 +43 0 +44 0.02277273 +45 0.003707571 +46 0 +47 0.0183977 +48 0.009856494 +49 0 +50 -0.005759495 +51 -0.0001037073 +52 0 +53 -0.01796111 +54 -0.001734426 +55 0 +56 -0.02247764 +57 -0.007895904 +58 0 +59 -0.03750355 +60 -0.03219777 + + +Inner cycle number 1: +Max det_pot = 0.002980997 + +Inner cycle number 2: +Max det_pot = 0.002455459 + +Inner cycle number 3: +Max det_pot = 0.002232598 + +Inner cycle number 4: +Max det_pot = 0.002028097 + +Inner cycle number 5: +Max det_pot = 0.00184076 + +Inner cycle number 6: +Max det_pot = 0.001669424 + +Inner cycle number 7: +Max det_pot = 0.001512957 + +Inner cycle number 8: +Max det_pot = 0.001370262 + +Inner cycle number 9: +Max det_pot = 0.001240289 + +Inner cycle number 10: +Max det_pot = 0.001122037 + +Inner cycle number 11: +Max det_pot = 0.001014559 + +Inner cycle number 12: +Max det_pot = 0.0009169665 + +Inner cycle number 13: +Max det_pot = 0.000828425 + +Inner cycle number 14: +Max det_pot = 0.0007481572 + +Inner cycle number 15: +Max det_pot = 0.000675441 + +Inner cycle number 16: +Max det_pot = 0.0006096079 + +Inner cycle number 17: +Max det_pot = 0.0005500407 + +Inner cycle number 18: +Max det_pot = 0.0004961709 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0006955454 +1 -0.0007375351 +2 -0.0007457985 +3 -0.0007823169 +4 -0.0008639579 +5 -0.0008875164 +6 -0.0009268034 +7 -0.0009477512 +8 -0.0009227097 +9 -0.0008943062 +10 -0.0007146955 +11 -0.0006836004 +12 -0.000633235 +13 -0.0003788658 +14 -0.0003771509 +15 -0.0003195007 +16 5.055773e-07 +17 3.978826e-05 +18 0.000217153 +19 0.0008420996 +20 0.001032786 +21 0.001508057 +22 0.002792783 +23 0.003265691 +24 0.004320182 +25 0.006939423 +26 0.008621012 +27 0.01156157 +28 0.01764592 +29 0.02224097 +30 0.02890899 +31 0.03987158 +32 0.03887522 +33 0.03772643 +34 0.03231942 +35 -0.07587189 +36 -0.2625019 +37 -0.1580567 +38 -0.03441298 +39 -0.02446782 +40 -0.01452266 +41 -0.004194462 +42 -0.001282413 +43 0.001629636 +44 0.0004512036 +45 0.0009515657 +46 0.001451928 +47 0.0006072025 +48 -0.0002014812 +49 -0.001010165 +50 -0.0003961654 +51 -0.001274393 +52 -0.00215262 +53 -0.0005869505 +54 -0.001590743 +55 -0.002594536 +56 -0.001115785 +57 -0.002887876 +58 -0.004659967 +59 -0.002990319 +Maximum potential change = 0.002400958 +Maximum charge distribution change = 0.00962664 + +Current early stop count is: 0 + +Starting outer iteration number: 100 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998535 +2 3.999577 +3 0 +4 3.998925 +5 3.999495 +6 0 +7 3.999255 +8 3.998834 +9 0 +10 4.000311 +11 3.996786 +12 0 +13 4.00036 +14 3.995019 +15 0 +16 4.000073 +17 3.993024 +18 0 +19 4.000034 +20 3.988694 +21 0 +22 4.00044 +23 3.980423 +24 0 +25 4.000213 +26 3.967094 +27 0 +28 4.000342 +29 3.940689 +30 0 +31 4.002417 +32 3.84839 +33 0 +34 4.005306 +35 3.159267 +36 0 +37 33.42363 +38 14.92371 +39 28.69655 +40 0 +41 13.95684 +42 28.4842 +43 0 +44 13.7932 +45 28.4216 +46 0 +47 13.79174 +48 28.41268 +49 0 +50 13.82239 +51 28.42555 +52 0 +53 13.82897 +54 28.42442 +55 0 +56 13.8397 +57 28.43346 +58 0 +59 13.84881 +60 28.45491 + +Charge difference profile (A^-1): +1 0.0003133455 +2 -0.000777894 +3 0 +4 -6.826648e-05 +5 -0.0007105532 +6 0 +7 -0.0004068051 +8 -3.528611e-05 +9 0 +10 -0.001453386 +11 0.001999036 +12 0 +13 -0.001511867 +14 0.003779726 +15 0 +16 -0.001215448 +17 0.005761048 +18 0 +19 -0.001185158 +20 0.01010478 +21 0 +22 -0.001583165 +23 0.01836162 +24 0 +25 -0.00136417 +26 0.03170455 +27 0 +28 -0.001484431 +29 0.05809633 +30 0 +31 -0.003568681 +32 0.1504089 +33 0 +34 -0.006448809 +35 0.839518 +36 0 +37 -5.001055 +38 -1.107408 +39 -0.2711581 +40 0 +41 -0.146493 +42 -0.06163436 +43 0 +44 0.02309888 +45 0.003791218 +46 0 +47 0.01860507 +48 0.009887276 +49 0 +50 -0.006091359 +51 -0.0001659113 +52 0 +53 -0.01862327 +54 -0.001852996 +55 0 +56 -0.02340028 +57 -0.008073474 +58 0 +59 -0.03845914 +60 -0.03234017 + + +Inner cycle number 1: +Max det_pot = 0.003049525 + +Inner cycle number 2: +Max det_pot = 0.002444198 + +Inner cycle number 3: +Max det_pot = 0.002222255 + +Inner cycle number 4: +Max det_pot = 0.002018614 + +Inner cycle number 5: +Max det_pot = 0.00183208 + +Inner cycle number 6: +Max det_pot = 0.001661493 + +Inner cycle number 7: +Max det_pot = 0.00150572 + +Inner cycle number 8: +Max det_pot = 0.001363666 + +Inner cycle number 9: +Max det_pot = 0.001234285 + +Inner cycle number 10: +Max det_pot = 0.001116577 + +Inner cycle number 11: +Max det_pot = 0.0010096 + +Inner cycle number 12: +Max det_pot = 0.0009124652 + +Inner cycle number 13: +Max det_pot = 0.0008243428 + +Inner cycle number 14: +Max det_pot = 0.0007444579 + +Inner cycle number 15: +Max det_pot = 0.000672091 + +Inner cycle number 16: +Max det_pot = 0.000606576 + +Inner cycle number 17: +Max det_pot = 0.000547298 + +Inner cycle number 18: +Max det_pot = 0.0004936913 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0006983851 +1 -0.0007398202 +2 -0.0007486902 +3 -0.0007851653 +4 -0.0008648663 +5 -0.0008890346 +6 -0.0009279689 +7 -0.0009460622 +8 -0.000922226 +9 -0.0008940257 +10 -0.0007122082 +11 -0.0006814008 +12 -0.000630284 +13 -0.000372707 +14 -0.0003709261 +15 -0.0003113419 +16 1.47824e-05 +17 5.49132e-05 +18 0.0002361494 +19 0.0008701095 +20 0.001063608 +21 0.001545497 +22 0.002843361 +23 0.003328744 +24 0.004402072 +25 0.007048721 +26 0.008756817 +27 0.01173218 +28 0.01785574 +29 0.02246062 +30 0.02912836 +31 0.04003181 +32 0.03884162 +33 0.03743896 +34 0.03166698 +35 -0.0770737 +36 -0.2646514 +37 -0.159423 +38 -0.03492688 +39 -0.02482551 +40 -0.01472413 +41 -0.004257962 +42 -0.001310204 +43 0.001637553 +44 0.0004586259 +45 0.0009642741 +46 0.001469922 +47 0.0006140567 +48 -0.0001981394 +49 -0.001010335 +50 -0.0004005641 +51 -0.001282415 +52 -0.002164265 +53 -0.0005956243 +54 -0.001604134 +55 -0.002612644 +56 -0.001130662 +57 -0.002912036 +58 -0.004693411 +59 -0.003021891 +Maximum potential change = 0.002389551 +Maximum charge distribution change = 0.009752979 + +Current early stop count is: 0 + +Starting outer iteration number: 101 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998536 +2 3.999607 +3 0 +4 3.998926 +5 3.999528 +6 0 +7 3.999255 +8 3.998868 +9 0 +10 4.00031 +11 3.996818 +12 0 +13 4.00036 +14 3.995052 +15 0 +16 4.000072 +17 3.99306 +18 0 +19 4.000033 +20 3.98873 +21 0 +22 4.000441 +23 3.980457 +24 0 +25 4.000221 +26 3.967132 +27 0 +28 4.000378 +29 3.940758 +30 0 +31 4.002506 +32 3.84847 +33 0 +34 4.005358 +35 3.158823 +36 0 +37 33.42413 +38 14.92294 +39 28.69768 +40 0 +41 13.95758 +42 28.48454 +43 0 +44 13.79309 +45 28.42157 +46 0 +47 13.79147 +48 28.41264 +49 0 +50 13.82221 +51 28.42552 +52 0 +53 13.82891 +54 28.42443 +55 0 +56 13.83982 +57 28.4335 +58 0 +59 13.84899 +60 28.45493 + +Charge difference profile (A^-1): +1 0.0003123647 +2 -0.0008081477 +3 0 +4 -6.858867e-05 +5 -0.0007436024 +6 0 +7 -0.000406964 +8 -6.910604e-05 +9 0 +10 -0.001453307 +11 0.001967211 +12 0 +13 -0.001511631 +14 0.003746217 +15 0 +16 -0.00121466 +17 0.005724878 +18 0 +19 -0.001184517 +20 0.01006885 +21 0 +22 -0.001583739 +23 0.01832797 +24 0 +25 -0.001372934 +26 0.03166687 +27 0 +28 -0.001521051 +29 0.05802645 +30 0 +31 -0.003658057 +32 0.1503287 +33 0 +34 -0.006501262 +35 0.8399615 +36 0 +37 -5.001563 +38 -1.106639 +39 -0.2722865 +40 0 +41 -0.1472335 +42 -0.06197476 +43 0 +44 0.02321357 +45 0.003821003 +46 0 +47 0.01887326 +48 0.009925308 +49 0 +50 -0.005905101 +51 -0.0001314737 +52 0 +53 -0.01856392 +54 -0.001856 +55 0 +56 -0.02351995 +57 -0.008112191 +58 0 +59 -0.03863933 +60 -0.03235947 + + +Inner cycle number 1: +Max det_pot = 0.003117957 + +Inner cycle number 2: +Max det_pot = 0.002438741 + +Inner cycle number 3: +Max det_pot = 0.002217242 + +Inner cycle number 4: +Max det_pot = 0.002014019 + +Inner cycle number 5: +Max det_pot = 0.001827875 + +Inner cycle number 6: +Max det_pot = 0.00165765 + +Inner cycle number 7: +Max det_pot = 0.001502213 + +Inner cycle number 8: +Max det_pot = 0.001360471 + +Inner cycle number 9: +Max det_pot = 0.001231376 + +Inner cycle number 10: +Max det_pot = 0.001113932 + +Inner cycle number 11: +Max det_pot = 0.001007197 + +Inner cycle number 12: +Max det_pot = 0.000910285 + +Inner cycle number 13: +Max det_pot = 0.0008223658 + +Inner cycle number 14: +Max det_pot = 0.0007426664 + +Inner cycle number 15: +Max det_pot = 0.0006704687 + +Inner cycle number 16: +Max det_pot = 0.0006051077 + +Inner cycle number 17: +Max det_pot = 0.00054597 + +Inner cycle number 18: +Max det_pot = 0.0004924906 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007011954 +1 -0.0007422589 +2 -0.0007515351 +3 -0.0007879331 +4 -0.0008659902 +5 -0.0008904838 +6 -0.0009290259 +7 -0.0009446509 +8 -0.0009216764 +9 -0.0008936354 +10 -0.0007099267 +11 -0.0006791245 +12 -0.0006272212 +13 -0.0003667816 +14 -0.0003645493 +15 -0.0003029835 +16 2.874168e-05 +17 7.028128e-05 +18 0.0002553968 +19 0.0008977726 +20 0.001094743 +21 0.001583271 +22 0.002893847 +23 0.003392354 +24 0.004484373 +25 0.007157912 +26 0.008893278 +27 0.01190277 +28 0.01806398 +29 0.02267877 +30 0.02934387 +31 0.04018544 +32 0.03880139 +33 0.03714477 +34 0.0310081 +35 -0.07827797 +36 -0.2667964 +37 -0.1607888 +38 -0.03544372 +39 -0.0251853 +40 -0.01492687 +41 -0.004322016 +42 -0.001338317 +43 0.001645382 +44 0.0004660809 +45 0.0009771415 +46 0.001488202 +47 0.0006209606 +48 -0.0001946062 +49 -0.001010173 +50 -0.0004049288 +51 -0.001290304 +52 -0.002175679 +53 -0.0006043125 +54 -0.001617531 +55 -0.002630749 +56 -0.00114559 +57 -0.002936255 +58 -0.004726919 +59 -0.003053477 +Maximum potential change = 0.002384025 +Maximum charge distribution change = 0.001253732 + +Current early stop count is: 0 + +Starting outer iteration number: 102 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998537 +2 3.999554 +3 0 +4 3.998926 +5 3.99946 +6 0 +7 3.999256 +8 3.998787 +9 0 +10 4.000311 +11 3.996749 +12 0 +13 4.00036 +14 3.994973 +15 0 +16 4.000071 +17 3.992952 +18 0 +19 4.000033 +20 3.988612 +21 0 +22 4.000442 +23 3.980355 +24 0 +25 4.000231 +26 3.967022 +27 0 +28 4.000415 +29 3.940622 +30 0 +31 4.002596 +32 3.848323 +33 0 +34 4.00541 +35 3.15819 +36 0 +37 33.4201 +38 14.91996 +39 28.69774 +40 0 +41 13.95835 +42 28.48479 +43 0 +44 13.7936 +45 28.42167 +46 0 +47 13.79205 +48 28.41272 +49 0 +50 13.82277 +51 28.42561 +52 0 +53 13.82936 +54 28.4245 +55 0 +56 13.83993 +57 28.43351 +58 0 +59 13.84877 +60 28.45488 + +Charge difference profile (A^-1): +1 0.0003110136 +2 -0.0007555535 +3 0 +4 -6.929757e-05 +5 -0.0006748602 +6 0 +7 -0.0004074922 +8 1.195895e-05 +9 0 +10 -0.001453676 +11 0.002036271 +12 0 +13 -0.0015118 +14 0.00382573 +15 0 +16 -0.001214242 +17 0.005833276 +18 0 +19 -0.001184266 +20 0.01018659 +21 0 +22 -0.001584772 +23 0.01843031 +24 0 +25 -0.00138226 +26 0.0317764 +27 0 +28 -0.001558258 +29 0.05816274 +30 0 +31 -0.003747301 +32 0.1504759 +33 0 +34 -0.006553257 +35 0.8405951 +36 0 +37 -4.997535 +38 -1.103663 +39 -0.2723476 +40 0 +41 -0.1480026 +42 -0.06222192 +43 0 +44 0.0226986 +45 0.00372168 +46 0 +47 0.01829945 +48 0.00984655 +49 0 +50 -0.006473557 +51 -0.0002183209 +52 0 +53 -0.01901536 +54 -0.001927565 +55 0 +56 -0.02362767 +57 -0.008118161 +58 0 +59 -0.03842494 +60 -0.03230577 + + +Inner cycle number 1: +Max det_pot = 0.003185283 + +Inner cycle number 2: +Max det_pot = 0.002430503 + +Inner cycle number 3: +Max det_pot = 0.002209676 + +Inner cycle number 4: +Max det_pot = 0.002007083 + +Inner cycle number 5: +Max det_pot = 0.001821528 + +Inner cycle number 6: +Max det_pot = 0.001651851 + +Inner cycle number 7: +Max det_pot = 0.001496922 + +Inner cycle number 8: +Max det_pot = 0.001355649 + +Inner cycle number 9: +Max det_pot = 0.001226987 + +Inner cycle number 10: +Max det_pot = 0.001109942 + +Inner cycle number 11: +Max det_pot = 0.001003572 + +Inner cycle number 12: +Max det_pot = 0.0009069952 + +Inner cycle number 13: +Max det_pot = 0.0008193825 + +Inner cycle number 14: +Max det_pot = 0.0007399631 + +Inner cycle number 15: +Max det_pot = 0.0006680206 + +Inner cycle number 16: +Max det_pot = 0.0006028922 + +Inner cycle number 17: +Max det_pot = 0.000543966 + +Inner cycle number 18: +Max det_pot = 0.0004906788 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007039453 +1 -0.0007444568 +2 -0.0007543031 +3 -0.000790604 +4 -0.000866841 +5 -0.00089183 +6 -0.0009299577 +7 -0.0009429627 +8 -0.0009210247 +9 -0.0008931205 +10 -0.0007073663 +11 -0.0006767379 +12 -0.0006240287 +13 -0.0003605435 +14 -0.0003579873 +15 -0.0002944058 +16 4.308855e-05 +17 8.592546e-05 +18 0.000274916 +19 0.0009258436 +20 0.001126225 +21 0.001621403 +22 0.002944908 +23 0.003456533 +24 0.004567112 +25 0.007267721 +26 0.009030362 +27 0.01207336 +28 0.01827167 +29 0.02289536 +30 0.02955557 +31 0.04033365 +32 0.03875468 +33 0.03684398 +34 0.03034415 +35 -0.07948259 +36 -0.2689337 +37 -0.16215 +38 -0.03596252 +39 -0.02554664 +40 -0.01513077 +41 -0.004386529 +42 -0.001367171 +43 0.001652187 +44 0.00047347 +45 0.0009894645 +46 0.001505459 +47 0.0006278198 +48 -0.0001915495 +49 -0.001010919 +50 -0.0004093631 +51 -0.001298561 +52 -0.002187759 +53 -0.0006130781 +54 -0.001631016 +55 -0.002648954 +56 -0.001160556 +57 -0.002960281 +58 -0.004760006 +59 -0.003085029 +Maximum potential change = 0.002375685 +Maximum charge distribution change = 0.004476421 + +Current early stop count is: 0 + +Starting outer iteration number: 103 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998539 +2 3.999422 +3 0 +4 3.998927 +5 3.999293 +6 0 +7 3.999257 +8 3.998594 +9 0 +10 4.000312 +11 3.996582 +12 0 +13 4.000361 +14 3.994784 +15 0 +16 4.000071 +17 3.992702 +18 0 +19 4.000033 +20 3.988345 +21 0 +22 4.000444 +23 3.98012 +24 0 +25 4.000241 +26 3.96677 +27 0 +28 4.000454 +29 3.940282 +30 0 +31 4.002686 +32 3.847951 +33 0 +34 4.005462 +35 3.157371 +36 0 +37 33.4194 +38 14.91933 +39 28.69862 +40 0 +41 13.9604 +42 28.48531 +43 0 +44 13.79421 +45 28.42166 +46 0 +47 13.79185 +48 28.41265 +49 0 +50 13.82122 +51 28.42525 +52 0 +53 13.82741 +54 28.42422 +55 0 +56 13.83867 +57 28.43335 +58 0 +59 13.84836 +60 28.45485 + +Charge difference profile (A^-1): +1 0.0003093155 +2 -0.0006230277 +3 0 +4 -7.036538e-05 +5 -0.0005076347 +6 0 +7 -0.0004084335 +8 0.0002044573 +9 0 +10 -0.001454441 +11 0.002202614 +12 0 +13 -0.001512391 +14 0.004014631 +15 0 +16 -0.00121436 +17 0.006082852 +18 0 +19 -0.001184624 +20 0.01045411 +21 0 +22 -0.001586491 +23 0.01866446 +24 0 +25 -0.001392444 +26 0.03202843 +27 0 +28 -0.001596751 +29 0.0585027 +30 0 +31 -0.003837326 +32 0.150848 +33 0 +34 -0.006605272 +35 0.8414142 +36 0 +37 -4.996827 +38 -1.103034 +39 -0.2732299 +40 0 +41 -0.1500564 +42 -0.06273707 +43 0 +44 0.02209554 +45 0.003731452 +46 0 +47 0.01849456 +48 0.009915833 +49 0 +50 -0.004919583 +51 0.0001411221 +52 0 +53 -0.01706733 +54 -0.001652056 +55 0 +56 -0.02236482 +57 -0.007964237 +58 0 +59 -0.03801702 +60 -0.03227693 + + +Inner cycle number 1: +Max det_pot = 0.003250969 + +Inner cycle number 2: +Max det_pot = 0.002424364 + +Inner cycle number 3: +Max det_pot = 0.002204039 + +Inner cycle number 4: +Max det_pot = 0.002001916 + +Inner cycle number 5: +Max det_pot = 0.001816799 + +Inner cycle number 6: +Max det_pot = 0.001647531 + +Inner cycle number 7: +Max det_pot = 0.00149298 + +Inner cycle number 8: +Max det_pot = 0.001352057 + +Inner cycle number 9: +Max det_pot = 0.001223718 + +Inner cycle number 10: +Max det_pot = 0.001106969 + +Inner cycle number 11: +Max det_pot = 0.001000872 + +Inner cycle number 12: +Max det_pot = 0.0009045449 + +Inner cycle number 13: +Max det_pot = 0.0008171606 + +Inner cycle number 14: +Max det_pot = 0.0007379498 + +Inner cycle number 15: +Max det_pot = 0.0006661975 + +Inner cycle number 16: +Max det_pot = 0.0006012423 + +Inner cycle number 17: +Max det_pot = 0.0005424736 + +Inner cycle number 18: +Max det_pot = 0.0004893296 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007065756 +1 -0.0007460797 +2 -0.0007569393 +3 -0.0007931414 +4 -0.0008670058 +5 -0.0008930091 +6 -0.000930725 +7 -0.0009405276 +8 -0.0009202006 +9 -0.0008924447 +10 -0.0007041182 +11 -0.0006741773 +12 -0.0006206658 +13 -0.0003535307 +14 -0.0003511721 +15 -0.000285561 +16 5.84244e-05 +17 0.0001019249 +18 0.0002947582 +19 0.0009549644 +20 0.001158133 +21 0.00165994 +22 0.002997106 +23 0.003521339 +24 0.004650345 +25 0.007378758 +26 0.009168092 +27 0.012244 +28 0.01847967 +29 0.0231104 +30 0.02976356 +31 0.04047746 +32 0.0387017 +33 0.03653676 +34 0.02967627 +35 -0.08068773 +36 -0.2710656 +37 -0.1635103 +38 -0.03648394 +39 -0.02591087 +40 -0.01533779 +41 -0.00445172 +42 -0.001396891 +43 0.001657937 +44 0.0004808829 +45 0.001001949 +46 0.001523016 +47 0.0006347616 +48 -0.0001872139 +49 -0.001009189 +50 -0.0004135064 +51 -0.001305122 +52 -0.002196737 +53 -0.0006216391 +54 -0.0016434 +55 -0.00266516 +56 -0.001175432 +57 -0.002983935 +58 -0.004792439 +59 -0.003116568 +Maximum potential change = 0.002369472 +Maximum charge distribution change = 0.00228195 + +Current early stop count is: 0 + +Starting outer iteration number: 104 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998541 +2 3.99925 +3 0 +4 3.998929 +5 3.999077 +6 0 +7 3.999258 +8 3.998347 +9 0 +10 4.000312 +11 3.996368 +12 0 +13 4.000361 +14 3.994541 +15 0 +16 4.000072 +17 3.992383 +18 0 +19 4.000033 +20 3.988004 +21 0 +22 4.000445 +23 3.979822 +24 0 +25 4.000251 +26 3.966449 +27 0 +28 4.000493 +29 3.939841 +30 0 +31 4.002775 +32 3.847467 +33 0 +34 4.005514 +35 3.156461 +36 0 +37 33.41678 +38 14.91629 +39 28.69894 +40 0 +41 13.96011 +42 28.48542 +43 0 +44 13.79386 +45 28.42166 +46 0 +47 13.79199 +48 28.41269 +49 0 +50 13.82227 +51 28.42546 +52 0 +53 13.82873 +54 28.42441 +55 0 +56 13.8394 +57 28.43344 +58 0 +59 13.84839 +60 28.45481 + +Charge difference profile (A^-1): +1 0.0003075099 +2 -0.0004511702 +3 0 +4 -7.143425e-05 +5 -0.0002920045 +6 0 +7 -0.000409352 +8 0.0004517049 +9 0 +10 -0.001455176 +11 0.002416478 +12 0 +13 -0.001512943 +14 0.004257126 +15 0 +16 -0.00121444 +17 0.006402085 +18 0 +19 -0.001184945 +20 0.01079512 +21 0 +22 -0.001588242 +23 0.01896283 +24 0 +25 -0.001402786 +26 0.03234941 +27 0 +28 -0.001635582 +29 0.05894363 +30 0 +31 -0.003927018 +32 0.1513321 +33 0 +34 -0.006656382 +35 0.8423239 +36 0 +37 -4.994213 +38 -1.099991 +39 -0.2735535 +40 0 +41 -0.1497626 +42 -0.06284991 +43 0 +44 0.02244231 +45 0.00372896 +46 0 +47 0.01835675 +48 0.00988002 +49 0 +50 -0.005966205 +51 -7.336411e-05 +52 0 +53 -0.01838598 +54 -0.001839472 +55 0 +56 -0.02309564 +57 -0.008046875 +58 0 +59 -0.03804206 +60 -0.0322369 + + +Inner cycle number 1: +Max det_pot = 0.003314798 + +Inner cycle number 2: +Max det_pot = 0.002417069 + +Inner cycle number 3: +Max det_pot = 0.002197339 + +Inner cycle number 4: +Max det_pot = 0.001995775 + +Inner cycle number 5: +Max det_pot = 0.00181118 + +Inner cycle number 6: +Max det_pot = 0.001642396 + +Inner cycle number 7: +Max det_pot = 0.001488295 + +Inner cycle number 8: +Max det_pot = 0.001347788 + +Inner cycle number 9: +Max det_pot = 0.001219833 + +Inner cycle number 10: +Max det_pot = 0.001103437 + +Inner cycle number 11: +Max det_pot = 0.0009976642 + +Inner cycle number 12: +Max det_pot = 0.0009016335 + +Inner cycle number 13: +Max det_pot = 0.0008145206 + +Inner cycle number 14: +Max det_pot = 0.0007355576 + +Inner cycle number 15: +Max det_pot = 0.0006640313 + +Inner cycle number 16: +Max det_pot = 0.0005992819 + +Inner cycle number 17: +Max det_pot = 0.0005407004 + +Inner cycle number 18: +Max det_pot = 0.0004877266 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007090267 +1 -0.0007470089 +2 -0.00075939 +3 -0.0007955043 +4 -0.0008663394 +5 -0.0008939584 +6 -0.0009312829 +7 -0.0009371792 +8 -0.0009191358 +9 -0.0008915665 +10 -0.0007000394 +11 -0.0006713807 +12 -0.0006170868 +13 -0.0003455802 +14 -0.000344036 +15 -0.0002763947 +16 7.496558e-05 +17 0.000118359 +18 0.0003149825 +19 0.0009853667 +20 0.001190549 +21 0.001698939 +22 0.00305064 +23 0.003586832 +24 0.004734131 +25 0.007491235 +26 0.0093065 +27 0.01241475 +28 0.01868828 +29 0.02332391 +30 0.02996793 +31 0.04061729 +32 0.03864265 +33 0.03622329 +34 0.02900497 +35 -0.08189255 +36 -0.2731908 +37 -0.1648661 +38 -0.0370075 +39 -0.02627583 +40 -0.01554416 +41 -0.004517257 +42 -0.001426572 +43 0.001664114 +44 0.0004883038 +45 0.001014271 +46 0.001540238 +47 0.0006416894 +48 -0.0001838179 +49 -0.001009325 +50 -0.000417839 +51 -0.001312931 +52 -0.002208022 +53 -0.0006303846 +54 -0.001656518 +55 -0.002682651 +56 -0.001190415 +57 -0.003007666 +58 -0.004824916 +59 -0.003148084 +Maximum potential change = 0.002362089 +Maximum charge distribution change = 0.003380673 + +Current early stop count is: 0 + +Starting outer iteration number: 105 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998543 +2 3.999084 +3 0 +4 3.99893 +5 3.998869 +6 0 +7 3.999259 +8 3.998108 +9 0 +10 4.000313 +11 3.996162 +12 0 +13 4.000362 +14 3.994307 +15 0 +16 4.000072 +17 3.992074 +18 0 +19 4.000034 +20 3.987674 +21 0 +22 4.000447 +23 3.979535 +24 0 +25 4.000262 +26 3.966141 +27 0 +28 4.000532 +29 3.939416 +30 0 +31 4.002865 +32 3.846999 +33 0 +34 4.005564 +35 3.155567 +36 0 +37 33.41543 +38 14.9144 +39 28.69955 +40 0 +41 13.96065 +42 28.48569 +43 0 +44 13.79376 +45 28.42164 +46 0 +47 13.79188 +48 28.41267 +49 0 +50 13.82232 +51 28.42547 +52 0 +53 13.82889 +54 28.42444 +55 0 +56 13.83952 +57 28.43346 +58 0 +59 13.8484 +60 28.45479 + +Charge difference profile (A^-1): +1 0.0003056251 +2 -0.0002850347 +3 0 +4 -7.24473e-05 +5 -8.366402e-05 +6 0 +7 -0.0004101782 +8 0.0006905343 +9 0 +10 -0.0014558 +11 0.002622726 +12 0 +13 -0.001513374 +14 0.004491178 +15 0 +16 -0.001214391 +17 0.006710783 +18 0 +19 -0.001185125 +20 0.01112436 +21 0 +22 -0.001589908 +23 0.01925022 +24 0 +25 -0.001413173 +26 0.03265767 +27 0 +28 -0.001674604 +29 0.05936912 +30 0 +31 -0.004016209 +32 0.1518001 +33 0 +34 -0.006706426 +35 0.8432181 +36 0 +37 -4.992855 +38 -1.098095 +39 -0.2741567 +40 0 +41 -0.1502999 +42 -0.06311568 +43 0 +44 0.02254617 +45 0.003752451 +46 0 +47 0.01846329 +48 0.009896505 +49 0 +50 -0.006021033 +51 -7.836303e-05 +52 0 +53 -0.01854714 +54 -0.001866394 +55 0 +56 -0.02321697 +57 -0.008067869 +58 0 +59 -0.03805091 +60 -0.03222028 + + +Inner cycle number 1: +Max det_pot = 0.003376977 + +Inner cycle number 2: +Max det_pot = 0.002410586 + +Inner cycle number 3: +Max det_pot = 0.002191387 + +Inner cycle number 4: +Max det_pot = 0.001990319 + +Inner cycle number 5: +Max det_pot = 0.001806188 + +Inner cycle number 6: +Max det_pot = 0.001637836 + +Inner cycle number 7: +Max det_pot = 0.001484134 + +Inner cycle number 8: +Max det_pot = 0.001343997 + +Inner cycle number 9: +Max det_pot = 0.001216382 + +Inner cycle number 10: +Max det_pot = 0.0011003 + +Inner cycle number 11: +Max det_pot = 0.0009948149 + +Inner cycle number 12: +Max det_pot = 0.0008990478 + +Inner cycle number 13: +Max det_pot = 0.000812176 + +Inner cycle number 14: +Max det_pot = 0.0007334332 + +Inner cycle number 15: +Max det_pot = 0.0006621076 + +Inner cycle number 16: +Max det_pot = 0.000597541 + +Inner cycle number 17: +Max det_pot = 0.0005391258 + +Inner cycle number 18: +Max det_pot = 0.0004863031 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007112593 +1 -0.0007473295 +2 -0.0007616202 +3 -0.0007976636 +4 -0.0008649486 +5 -0.000894638 +6 -0.0009315998 +7 -0.0009330375 +8 -0.0009177878 +9 -0.000890456 +10 -0.0006952364 +11 -0.0006683086 +12 -0.0006132591 +13 -0.0003368098 +14 -0.0003365366 +15 -0.0002668688 +16 9.256394e-05 +17 0.0001352753 +18 0.00033563 +19 0.001016894 +20 0.001223521 +21 0.00173844 +22 0.003105367 +23 0.003653045 +24 0.004818512 +25 0.007604991 +26 0.00944559 +27 0.01258565 +28 0.01889727 +29 0.02353588 +30 0.03016877 +31 0.04075293 +32 0.03857769 +33 0.03590374 +34 0.02833015 +35 -0.08309746 +36 -0.2753101 +37 -0.1662192 +38 -0.03753341 +39 -0.02664246 +40 -0.01575151 +41 -0.004583288 +42 -0.001456548 +43 0.001670193 +44 0.0004957529 +45 0.001026655 +46 0.001557558 +47 0.000648652 +48 -0.0001803681 +49 -0.001009388 +50 -0.0004221571 +51 -0.001320737 +52 -0.002219317 +53 -0.0006391562 +54 -0.001669666 +55 -0.002700177 +56 -0.00120544 +57 -0.003031393 +58 -0.004857347 +59 -0.003179596 +Maximum potential change = 0.00235553 +Maximum charge distribution change = 0.002107013 + +Current early stop count is: 0 + +Starting outer iteration number: 106 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998545 +2 3.998949 +3 0 +4 3.998931 +5 3.9987 +6 0 +7 3.999259 +8 3.997914 +9 0 +10 4.000314 +11 3.995995 +12 0 +13 4.000362 +14 3.994118 +15 0 +16 4.000072 +17 3.991822 +18 0 +19 4.000034 +20 3.987406 +21 0 +22 4.000449 +23 3.979302 +24 0 +25 4.000272 +26 3.965892 +27 0 +28 4.000571 +29 3.939074 +30 0 +31 4.002953 +32 3.846621 +33 0 +34 4.005613 +35 3.15475 +36 0 +37 33.41425 +38 14.91272 +39 28.70021 +40 0 +41 13.96131 +42 28.48598 +43 0 +44 13.79372 +45 28.42162 +46 0 +47 13.79178 +48 28.41265 +49 0 +50 13.82226 +51 28.42545 +52 0 +53 13.82889 +54 28.42444 +55 0 +56 13.83953 +57 28.43346 +58 0 +59 13.84838 +60 28.45477 + +Charge difference profile (A^-1): +1 0.0003035022 +2 -0.0001505154 +3 0 +4 -7.358496e-05 +5 8.531887e-05 +6 0 +7 -0.0004111006 +8 0.0008845229 +9 0 +10 -0.001456499 +11 0.002789695 +12 0 +13 -0.001513876 +14 0.004681075 +15 0 +16 -0.001214415 +17 0.006962509 +18 0 +19 -0.001185374 +20 0.01139249 +21 0 +22 -0.001591696 +23 0.01948335 +24 0 +25 -0.001423812 +26 0.03290623 +27 0 +28 -0.001714024 +29 0.05971122 +30 0 +31 -0.004105107 +32 0.1521773 +33 0 +34 -0.006755626 +35 0.8440351 +36 0 +37 -4.991681 +38 -1.096418 +39 -0.274823 +40 0 +41 -0.1509622 +42 -0.06340612 +43 0 +44 0.02257994 +45 0.003769027 +46 0 +47 0.0185709 +48 0.009915442 +49 0 +50 -0.005954937 +51 -5.705304e-05 +52 0 +53 -0.01854446 +54 -0.001870391 +55 0 +56 -0.02323142 +57 -0.00807569 +58 0 +59 -0.03802767 +60 -0.03220265 + + +Inner cycle number 1: +Max det_pot = 0.003437871 + +Inner cycle number 2: +Max det_pot = 0.002404251 + +Inner cycle number 3: +Max det_pot = 0.002185569 + +Inner cycle number 4: +Max det_pot = 0.001984987 + +Inner cycle number 5: +Max det_pot = 0.00180131 + +Inner cycle number 6: +Max det_pot = 0.001633379 + +Inner cycle number 7: +Max det_pot = 0.001480069 + +Inner cycle number 8: +Max det_pot = 0.001340293 + +Inner cycle number 9: +Max det_pot = 0.001213011 + +Inner cycle number 10: +Max det_pot = 0.001097235 + +Inner cycle number 11: +Max det_pot = 0.0009920311 + +Inner cycle number 12: +Max det_pot = 0.0008965216 + +Inner cycle number 13: +Max det_pot = 0.0008098855 + +Inner cycle number 14: +Max det_pot = 0.0007313577 + +Inner cycle number 15: +Max det_pot = 0.0006602283 + +Inner cycle number 16: +Max det_pot = 0.0005958403 + +Inner cycle number 17: +Max det_pot = 0.0005375876 + +Inner cycle number 18: +Max det_pot = 0.0004849125 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007132593 +1 -0.0007472207 +2 -0.0007636172 +3 -0.0007996071 +4 -0.0008630573 +5 -0.0008950356 +6 -0.0009316631 +7 -0.0009283558 +8 -0.0009161447 +9 -0.0008891004 +10 -0.0006899314 +11 -0.0006649485 +12 -0.0006091687 +13 -0.000327468 +14 -0.0003286619 +15 -0.0002569689 +16 0.0001109002 +17 0.0001526838 +18 0.0003567166 +19 0.001049207 +20 0.001257055 +21 0.001778461 +22 0.003160984 +23 0.003719974 +24 0.004903506 +25 0.007719692 +26 0.009585329 +27 0.0127567 +28 0.01910616 +29 0.02374625 +30 0.0303661 +31 0.04088391 +32 0.03850691 +33 0.03557822 +34 0.02765137 +35 -0.08430277 +36 -0.2774237 +37 -0.1675699 +38 -0.0380617 +39 -0.02701079 +40 -0.01595989 +41 -0.004649821 +42 -0.001486859 +43 0.001676103 +44 0.0005032223 +45 0.00103908 +46 0.001574938 +47 0.0006556476 +48 -0.0001768489 +49 -0.001009346 +50 -0.000426456 +51 -0.001328502 +52 -0.002230549 +53 -0.0006479481 +54 -0.001682807 +55 -0.002717666 +56 -0.001220501 +57 -0.003055093 +58 -0.004889684 +59 -0.003211101 +Maximum potential change = 0.002349122 +Maximum charge distribution change = 0.001863198 + +Current early stop count is: 0 + +Starting outer iteration number: 107 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998548 +2 3.998852 +3 0 +4 3.998932 +5 3.998577 +6 0 +7 3.999261 +8 3.997773 +9 0 +10 4.000315 +11 3.995875 +12 0 +13 4.000363 +14 3.99398 +15 0 +16 4.000072 +17 3.991638 +18 0 +19 4.000034 +20 3.987211 +21 0 +22 4.000451 +23 3.979133 +24 0 +25 4.000284 +26 3.965714 +27 0 +28 4.000611 +29 3.938831 +30 0 +31 4.003043 +32 3.846353 +33 0 +34 4.005662 +35 3.154024 +36 0 +37 33.41317 +38 14.91117 +39 28.70092 +40 0 +41 13.962 +42 28.48627 +43 0 +44 13.79372 +45 28.42161 +46 0 +47 13.79168 +48 28.41264 +49 0 +50 13.82218 +51 28.42542 +52 0 +53 13.82886 +54 28.42444 +55 0 +56 13.83952 +57 28.43347 +58 0 +59 13.84834 +60 28.45475 + +Charge difference profile (A^-1): +1 0.0003008419 +2 -5.340851e-05 +3 0 +4 -7.519374e-05 +5 0.0002076829 +6 0 +7 -0.0004124865 +8 0.001025354 +9 0 +10 -0.001457645 +11 0.002910255 +12 0 +13 -0.001514831 +14 0.004818699 +15 0 +16 -0.001214915 +17 0.007146484 +18 0 +19 -0.001186111 +20 0.0115881 +21 0 +22 -0.00159403 +23 0.01965226 +24 0 +25 -0.001435135 +26 0.03308426 +27 0 +28 -0.001754297 +29 0.05995364 +30 0 +31 -0.004194199 +32 0.1524455 +33 0 +34 -0.006804465 +35 0.8447606 +36 0 +37 -4.990596 +38 -1.094868 +39 -0.2755329 +40 0 +41 -0.1516507 +42 -0.06370414 +43 0 +44 0.02258071 +45 0.003776887 +46 0 +47 0.01866593 +48 0.00993229 +49 0 +50 -0.005876548 +51 -3.338891e-05 +52 0 +53 -0.01851343 +54 -0.001870523 +55 0 +56 -0.02322302 +57 -0.008080419 +58 0 +59 -0.03799202 +60 -0.03218392 + + +Inner cycle number 1: +Max det_pot = 0.003497835 + +Inner cycle number 2: +Max det_pot = 0.002398004 + +Inner cycle number 3: +Max det_pot = 0.002179834 + +Inner cycle number 4: +Max det_pot = 0.001979731 + +Inner cycle number 5: +Max det_pot = 0.001796501 + +Inner cycle number 6: +Max det_pot = 0.001628986 + +Inner cycle number 7: +Max det_pot = 0.001476061 + +Inner cycle number 8: +Max det_pot = 0.001336641 + +Inner cycle number 9: +Max det_pot = 0.001209688 + +Inner cycle number 10: +Max det_pot = 0.001094214 + +Inner cycle number 11: +Max det_pot = 0.0009892873 + +Inner cycle number 12: +Max det_pot = 0.0008940318 + +Inner cycle number 13: +Max det_pot = 0.0008076279 + +Inner cycle number 14: +Max det_pot = 0.0007293123 + +Inner cycle number 15: +Max det_pot = 0.0006583762 + +Inner cycle number 16: +Max det_pot = 0.0005941643 + +Inner cycle number 17: +Max det_pot = 0.0005360717 + +Inner cycle number 18: +Max det_pot = 0.0004835421 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007150336 +1 -0.0007468635 +2 -0.0007653861 +3 -0.0008013375 +4 -0.0008608913 +5 -0.0008951602 +6 -0.0009314771 +7 -0.0009233898 +8 -0.0009142181 +9 -0.0008875023 +10 -0.0006843476 +11 -0.0006613092 +12 -0.0006048185 +13 -0.0003178057 +14 -0.0003204234 +15 -0.0002467015 +16 0.0001296505 +17 0.0001705647 +18 0.0003782356 +19 0.001081963 +20 0.00129113 +21 0.001818996 +22 0.003217186 +23 0.003787591 +24 0.004989105 +25 0.007834999 +26 0.00972566 +27 0.01292787 +28 0.01931445 +29 0.02395493 +30 0.03055991 +31 0.04100974 +32 0.03843036 +33 0.03524681 +34 0.02696821 +35 -0.08550877 +36 -0.2795315 +37 -0.1689183 +38 -0.03859237 +39 -0.02738085 +40 -0.01616934 +41 -0.004716862 +42 -0.001517529 +43 0.001681805 +44 0.0005107053 +45 0.001051531 +46 0.001592357 +47 0.0006626746 +48 -0.0001732614 +49 -0.001009197 +50 -0.0004307358 +51 -0.001336217 +52 -0.002241698 +53 -0.0006567587 +54 -0.00169593 +55 -0.0027351 +56 -0.001235596 +57 -0.003078756 +58 -0.004921916 +59 -0.003242596 +Maximum potential change = 0.002342804 +Maximum charge distribution change = 0.001722244 + +Current early stop count is: 0 + +Starting outer iteration number: 108 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998551 +2 3.998786 +3 0 +4 3.998935 +5 3.998494 +6 0 +7 3.999263 +8 3.997677 +9 0 +10 4.000317 +11 3.995793 +12 0 +13 4.000365 +14 3.993887 +15 0 +16 4.000074 +17 3.991512 +18 0 +19 4.000036 +20 3.987077 +21 0 +22 4.000455 +23 3.979018 +24 0 +25 4.000296 +26 3.965597 +27 0 +28 4.000653 +29 3.938674 +30 0 +31 4.003132 +32 3.846178 +33 0 +34 4.005711 +35 3.153377 +36 0 +37 33.41217 +38 14.90974 +39 28.70167 +40 0 +41 13.9627 +42 28.48658 +43 0 +44 13.79374 +45 28.42161 +46 0 +47 13.7916 +48 28.41262 +49 0 +50 13.8221 +51 28.4254 +52 0 +53 13.82882 +54 28.42444 +55 0 +56 13.83951 +57 28.43347 +58 0 +59 13.8483 +60 28.45473 + +Charge difference profile (A^-1): +1 0.0002972652 +2 1.216675e-05 +3 0 +4 -7.770279e-05 +5 0.0002906695 +6 0 +7 -0.0004147865 +8 0.001121189 +9 0 +10 -0.001459696 +11 0.002991538 +12 0 +13 -0.001516702 +14 0.004912068 +15 0 +16 -0.001216378 +17 0.007273022 +18 0 +19 -0.001187844 +20 0.01172205 +21 0 +22 -0.001597422 +23 0.01976648 +24 0 +25 -0.001447661 +26 0.03320194 +27 0 +28 -0.001795972 +29 0.06011096 +30 0 +31 -0.004284065 +32 0.1526206 +33 0 +34 -0.006853525 +35 0.845408 +36 0 +37 -4.989596 +38 -1.093434 +39 -0.2762845 +40 0 +41 -0.1523486 +42 -0.06400702 +43 0 +44 0.02255836 +45 0.003776714 +46 0 +47 0.01875061 +48 0.009946885 +49 0 +50 -0.005800422 +51 -1.078171e-05 +52 0 +53 -0.01847538 +54 -0.001869835 +55 0 +56 -0.02320802 +57 -0.008084289 +58 0 +59 -0.0379514 +60 -0.03216473 + + +Inner cycle number 1: +Max det_pot = 0.003557135 + +Inner cycle number 2: +Max det_pot = 0.002391844 + +Inner cycle number 3: +Max det_pot = 0.002174179 + +Inner cycle number 4: +Max det_pot = 0.001974549 + +Inner cycle number 5: +Max det_pot = 0.001791759 + +Inner cycle number 6: +Max det_pot = 0.001624655 + +Inner cycle number 7: +Max det_pot = 0.00147211 + +Inner cycle number 8: +Max det_pot = 0.001333041 + +Inner cycle number 9: +Max det_pot = 0.001206412 + +Inner cycle number 10: +Max det_pot = 0.001091236 + +Inner cycle number 11: +Max det_pot = 0.0009865828 + +Inner cycle number 12: +Max det_pot = 0.0008915778 + +Inner cycle number 13: +Max det_pot = 0.0008054028 + +Inner cycle number 14: +Max det_pot = 0.0007272962 + +Inner cycle number 15: +Max det_pot = 0.0006565508 + +Inner cycle number 16: +Max det_pot = 0.0005925124 + +Inner cycle number 17: +Max det_pot = 0.0005345777 + +Inner cycle number 18: +Max det_pot = 0.0004821914 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007166024 +1 -0.0007463944 +2 -0.0007669424 +3 -0.0008028678 +4 -0.0008586211 +5 -0.0008950336 +6 -0.0009310578 +7 -0.000918333 +8 -0.0009120333 +9 -0.0008856757 +10 -0.0006786542 +11 -0.0006574121 +12 -0.0006002235 +13 -0.0003080124 +14 -0.0003118471 +15 -0.0002360875 +16 0.0001485699 +17 0.0001888812 +18 0.0004001645 +19 0.001114901 +20 0.001325705 +21 0.001860028 +22 0.003273739 +23 0.003855853 +24 0.005075286 +25 0.007950649 +26 0.00986651 +27 0.01309911 +28 0.01952174 +29 0.02416181 +30 0.03075019 +31 0.04113006 +32 0.03834804 +33 0.03490958 +34 0.02628035 +35 -0.08671569 +36 -0.2816338 +37 -0.1702645 +38 -0.03912544 +39 -0.02775265 +40 -0.01637985 +41 -0.004784415 +42 -0.001548573 +43 0.001687268 +44 0.0005181959 +45 0.001064 +46 0.001609804 +47 0.0006697313 +48 -0.0001696093 +49 -0.00100895 +50 -0.0004349969 +51 -0.001343879 +52 -0.002252761 +53 -0.0006655874 +54 -0.001709031 +55 -0.002752475 +56 -0.001250724 +57 -0.00310238 +58 -0.004954036 +59 -0.003274083 +Maximum potential change = 0.002336576 +Maximum charge distribution change = 0.001592681 + +Current early stop count is: 0 + +Starting outer iteration number: 109 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998556 +2 3.998743 +3 0 +4 3.998939 +5 3.998439 +6 0 +7 3.999267 +8 3.997613 +9 0 +10 4.00032 +11 3.99574 +12 0 +13 4.000368 +14 3.993825 +15 0 +16 4.000076 +17 3.991425 +18 0 +19 4.000039 +20 3.986986 +21 0 +22 4.000459 +23 3.978943 +24 0 +25 4.00031 +26 3.965523 +27 0 +28 4.000697 +29 3.938575 +30 0 +31 4.003224 +32 3.846068 +33 0 +34 4.00576 +35 3.152784 +36 0 +37 33.41125 +38 14.90841 +39 28.70246 +40 0 +41 13.9634 +42 28.48688 +43 0 +44 13.79378 +45 28.42162 +46 0 +47 13.79152 +48 28.41261 +49 0 +50 13.82203 +51 28.42538 +52 0 +53 13.82878 +54 28.42444 +55 0 +56 13.83949 +57 28.43348 +58 0 +59 13.84826 +60 28.45472 + +Charge difference profile (A^-1): +1 0.0002924257 +2 5.517093e-05 +3 0 +4 -8.15055e-05 +5 0.0003457845 +6 0 +7 -0.0004184143 +8 0.001185289 +9 0 +10 -0.001463068 +11 0.003044726 +12 0 +13 -0.001519914 +14 0.004974092 +15 0 +16 -0.001219255 +17 0.007359611 +18 0 +19 -0.001191043 +20 0.01181278 +21 0 +22 -0.001602343 +23 0.01984171 +24 0 +25 -0.001461869 +26 0.0332761 +27 0 +28 -0.001839555 +29 0.0602094 +30 0 +31 -0.004375239 +32 0.1527311 +33 0 +34 -0.00690334 +35 0.8460004 +36 0 +37 -4.988682 +38 -1.092111 +39 -0.2770755 +40 0 +41 -0.1530519 +42 -0.06431396 +43 0 +44 0.02251777 +45 0.003769567 +46 0 +47 0.01882705 +48 0.0099595 +49 0 +50 -0.005728395 +51 1.037553e-05 +52 0 +53 -0.01843496 +54 -0.001868958 +55 0 +56 -0.02319063 +57 -0.008087884 +58 0 +59 -0.03790859 +60 -0.03214535 + + +Inner cycle number 1: +Max det_pot = 0.003615931 + +Inner cycle number 2: +Max det_pot = 0.002385773 + +Inner cycle number 3: +Max det_pot = 0.002168605 + +Inner cycle number 4: +Max det_pot = 0.001969441 + +Inner cycle number 5: +Max det_pot = 0.001787087 + +Inner cycle number 6: +Max det_pot = 0.001620386 + +Inner cycle number 7: +Max det_pot = 0.001468217 + +Inner cycle number 8: +Max det_pot = 0.001329494 + +Inner cycle number 9: +Max det_pot = 0.001203184 + +Inner cycle number 10: +Max det_pot = 0.001088302 + +Inner cycle number 11: +Max det_pot = 0.000983918 + +Inner cycle number 12: +Max det_pot = 0.0008891597 + +Inner cycle number 13: +Max det_pot = 0.0008032105 + +Inner cycle number 14: +Max det_pot = 0.0007253099 + +Inner cycle number 15: +Max det_pot = 0.0006547523 + +Inner cycle number 16: +Max det_pot = 0.0005908849 + +Inner cycle number 17: +Max det_pot = 0.0005331057 + +Inner cycle number 18: +Max det_pot = 0.0004808608 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007179926 +1 -0.0007459006 +2 -0.0007683072 +3 -0.0008042176 +4 -0.0008563534 +5 -0.0008946834 +6 -0.0009304283 +7 -0.0009133056 +8 -0.0009096217 +9 -0.0008836412 +10 -0.0006729581 +11 -0.0006532843 +12 -0.0005954053 +13 -0.0002982065 +14 -0.0003029653 +15 -0.0002251555 +16 0.0001675094 +17 0.0002075898 +18 0.0004224721 +19 0.001147863 +20 0.001360733 +21 0.001901527 +22 0.003330496 +23 0.003924712 +24 0.005162019 +25 0.008066475 +26 0.0100078 +27 0.01327036 +28 0.0197278 +29 0.02436679 +30 0.03093689 +31 0.04124468 +32 0.03825996 +33 0.03456656 +34 0.02558763 +35 -0.08792365 +36 -0.2837306 +37 -0.1716088 +38 -0.03966092 +39 -0.02812619 +40 -0.01659145 +41 -0.004852483 +42 -0.001580007 +43 0.001692469 +44 0.0005256886 +45 0.001076477 +46 0.001627265 +47 0.0006768166 +48 -0.0001658966 +49 -0.00100861 +50 -0.0004392403 +51 -0.001351487 +52 -0.002263734 +53 -0.0006744336 +54 -0.001722111 +55 -0.002769787 +56 -0.001265885 +57 -0.003125965 +58 -0.004986044 +59 -0.003305559 +Maximum potential change = 0.002330438 +Maximum charge distribution change = 0.001470616 + +Current early stop count is: 0 + +Starting outer iteration number: 110 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998562 +2 3.998719 +3 0 +4 3.998944 +5 3.998405 +6 0 +7 3.999272 +8 3.997573 +9 0 +10 4.000325 +11 3.995709 +12 0 +13 4.000373 +14 3.993786 +15 0 +16 4.000081 +17 3.991366 +18 0 +19 4.000044 +20 3.986925 +21 0 +22 4.000466 +23 3.978896 +24 0 +25 4.000326 +26 3.96548 +27 0 +28 4.000742 +29 3.938513 +30 0 +31 4.003316 +32 3.845996 +33 0 +34 4.005811 +35 3.152228 +36 0 +37 33.41042 +38 14.90718 +39 28.70329 +40 0 +41 13.96411 +42 28.48719 +43 0 +44 13.79384 +45 28.42163 +46 0 +47 13.79145 +48 28.4126 +49 0 +50 13.82196 +51 28.42536 +52 0 +53 13.82874 +54 28.42444 +55 0 +56 13.83947 +57 28.43348 +58 0 +59 13.84821 +60 28.4547 + +Charge difference profile (A^-1): +1 0.0002863145 +2 7.928708e-05 +3 0 +4 -8.666429e-05 +5 0.0003793817 +6 0 +7 -0.0004234558 +8 0.001225882 +9 0 +10 -0.001467837 +11 0.003075701 +12 0 +13 -0.001524563 +14 0.005012551 +15 0 +16 -0.001223674 +17 0.007419175 +18 0 +19 -0.001195861 +20 0.01187404 +21 0 +22 -0.001608936 +23 0.01988853 +24 0 +25 -0.001477919 +26 0.03331834 +27 0 +28 -0.00188524 +29 0.06027195 +30 0 +31 -0.004467943 +32 0.1528029 +33 0 +34 -0.006954129 +35 0.8465567 +36 0 +37 -4.987847 +38 -1.090882 +39 -0.2778993 +40 0 +41 -0.1537589 +42 -0.06462435 +43 0 +44 0.02246332 +45 0.003756927 +46 0 +47 0.01889703 +48 0.009970544 +49 0 +50 -0.005659876 +51 3.037533e-05 +52 0 +53 -0.0183936 +54 -0.001868014 +55 0 +56 -0.02317216 +57 -0.008091327 +58 0 +59 -0.03786472 +60 -0.03212587 + + +Inner cycle number 1: +Max det_pot = 0.003674296 + +Inner cycle number 2: +Max det_pot = 0.002379787 + +Inner cycle number 3: +Max det_pot = 0.002163109 + +Inner cycle number 4: +Max det_pot = 0.001964405 + +Inner cycle number 5: +Max det_pot = 0.00178248 + +Inner cycle number 6: +Max det_pot = 0.001616178 + +Inner cycle number 7: +Max det_pot = 0.001464378 + +Inner cycle number 8: +Max det_pot = 0.001325997 + +Inner cycle number 9: +Max det_pot = 0.001200002 + +Inner cycle number 10: +Max det_pot = 0.001085409 + +Inner cycle number 11: +Max det_pot = 0.0009812911 + +Inner cycle number 12: +Max det_pot = 0.0008867761 + +Inner cycle number 13: +Max det_pot = 0.0008010494 + +Inner cycle number 14: +Max det_pot = 0.0007233519 + +Inner cycle number 15: +Max det_pot = 0.0006529794 + +Inner cycle number 16: +Max det_pot = 0.0005892807 + +Inner cycle number 17: +Max det_pot = 0.0005316548 + +Inner cycle number 18: +Max det_pot = 0.0004795492 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007192347 +1 -0.0007454514 +2 -0.0007695048 +3 -0.000805409 +4 -0.0008541636 +5 -0.0008941402 +6 -0.0009296144 +7 -0.0009083873 +8 -0.000907017 +9 -0.0008814227 +10 -0.000667337 +11 -0.0006489562 +12 -0.0005903887 +13 -0.0002884679 +14 -0.0002938131 +15 -0.000213937 +16 0.0001863826 +17 0.0002266457 +18 0.0004451239 +19 0.001180757 +20 0.001396167 +21 0.001943463 +22 0.003387363 +23 0.003994116 +24 0.005249266 +25 0.008182363 +26 0.01014946 +27 0.01344156 +28 0.01993251 +29 0.02456976 +30 0.03111997 +31 0.04135351 +32 0.03816611 +33 0.0342178 +34 0.02489002 +35 -0.08913272 +36 -0.285822 +37 -0.1729511 +38 -0.04019882 +39 -0.02850148 +40 -0.01680414 +41 -0.004921071 +42 -0.001611841 +43 0.00169739 +44 0.000533179 +45 0.001088955 +46 0.001644732 +47 0.0006839294 +48 -0.0001621265 +49 -0.001008182 +50 -0.0004434662 +51 -0.001359042 +52 -0.002274619 +53 -0.0006832969 +54 -0.001735167 +55 -0.002787037 +56 -0.001281078 +57 -0.003149509 +58 -0.005017939 +59 -0.003337024 +Maximum potential change = 0.002324387 +Maximum charge distribution change = 0.001365825 + +Current early stop count is: 0 + +Starting outer iteration number: 111 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998569 +2 3.998722 +3 0 +4 3.99895 +5 3.998399 +6 0 +7 3.999278 +8 3.99756 +9 0 +10 4.000331 +11 3.995706 +12 0 +13 4.000379 +14 3.993776 +15 0 +16 4.000087 +17 3.991334 +18 0 +19 4.00005 +20 3.986893 +21 0 +22 4.000474 +23 3.97888 +24 0 +25 4.000344 +26 3.965471 +27 0 +28 4.00079 +29 3.938479 +30 0 +31 4.00341 +32 3.845953 +33 0 +34 4.005863 +35 3.151703 +36 0 +37 33.40967 +38 14.90604 +39 28.70414 +40 0 +41 13.96482 +42 28.48751 +43 0 +44 13.7939 +45 28.42165 +46 0 +47 13.79139 +48 28.41259 +49 0 +50 13.8219 +51 28.42534 +52 0 +53 13.8287 +54 28.42444 +55 0 +56 13.83945 +57 28.43348 +58 0 +59 13.84817 +60 28.45468 + +Charge difference profile (A^-1): +1 0.0002793347 +2 7.672407e-05 +3 0 +4 -9.285276e-05 +5 0.0003857145 +6 0 +7 -0.0004296182 +8 0.00123873 +9 0 +10 -0.001473682 +11 0.003078462 +12 0 +13 -0.001530357 +14 0.005022883 +15 0 +16 -0.001229408 +17 0.007451119 +18 0 +19 -0.001202103 +20 0.01190604 +21 0 +22 -0.001616982 +23 0.01990487 +24 0 +25 -0.001495623 +26 0.03332767 +27 0 +28 -0.001932889 +29 0.06030616 +30 0 +31 -0.004562069 +32 0.1528459 +33 0 +34 -0.007005774 +35 0.8470815 +36 0 +37 -4.987097 +38 -1.089741 +39 -0.2787534 +40 0 +41 -0.1544693 +42 -0.06493818 +43 0 +44 0.02239814 +45 0.003740026 +46 0 +47 0.01896136 +48 0.009980289 +49 0 +50 -0.005593864 +51 4.965055e-05 +52 0 +53 -0.01835187 +54 -0.001866994 +55 0 +56 -0.02315301 +57 -0.00809458 +58 0 +59 -0.03782034 +60 -0.03210629 + + +Inner cycle number 1: +Max det_pot = 0.003732273 + +Inner cycle number 2: +Max det_pot = 0.002373887 + +Inner cycle number 3: +Max det_pot = 0.002157693 + +Inner cycle number 4: +Max det_pot = 0.001959443 + +Inner cycle number 5: +Max det_pot = 0.001777941 + +Inner cycle number 6: +Max det_pot = 0.001612032 + +Inner cycle number 7: +Max det_pot = 0.001460596 + +Inner cycle number 8: +Max det_pot = 0.001322552 + +Inner cycle number 9: +Max det_pot = 0.001196867 + +Inner cycle number 10: +Max det_pot = 0.001082559 + +Inner cycle number 11: +Max det_pot = 0.0009787032 + +Inner cycle number 12: +Max det_pot = 0.000884428 + +Inner cycle number 13: +Max det_pot = 0.0007989204 + +Inner cycle number 14: +Max det_pot = 0.0007214231 + +Inner cycle number 15: +Max det_pot = 0.0006512331 + +Inner cycle number 16: +Max det_pot = 0.0005877004 + +Inner cycle number 17: +Max det_pot = 0.0005302256 + +Inner cycle number 18: +Max det_pot = 0.0004782572 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007203654 +1 -0.000745152 +2 -0.0007705676 +3 -0.0008064672 +4 -0.000852154 +5 -0.000893441 +6 -0.0009286451 +7 -0.0009036783 +8 -0.0009042585 +9 -0.0008790476 +10 -0.0006618963 +11 -0.0006444651 +12 -0.0005852019 +13 -0.0002788983 +14 -0.0002844318 +15 -0.0002024658 +16 0.0002050979 +17 0.0002460006 +18 0.0004680828 +19 0.001213489 +20 0.001431956 +21 0.001985798 +22 0.003444234 +23 0.004064012 +24 0.005336986 +25 0.008298198 +26 0.0102914 +27 0.01361263 +28 0.02013575 +29 0.02477063 +30 0.03129938 +31 0.04145653 +32 0.0380665 +33 0.03386333 +34 0.0241875 +35 -0.09034294 +36 -0.287908 +37 -0.1742917 +38 -0.04073914 +39 -0.02887853 +40 -0.01701792 +41 -0.004990182 +42 -0.001644083 +43 0.001702017 +44 0.0005406634 +45 0.001101431 +46 0.001662198 +47 0.0006910688 +48 -0.0001583014 +49 -0.001007672 +50 -0.0004476749 +51 -0.001366545 +52 -0.002285414 +53 -0.0006921768 +54 -0.001748201 +55 -0.002804225 +56 -0.001296303 +57 -0.003173012 +58 -0.005049722 +59 -0.003368477 +Maximum potential change = 0.002318425 +Maximum charge distribution change = 0.00126777 + +Current early stop count is: 0 + +Starting outer iteration number: 112 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998584 +2 3.998758 +3 0 +4 3.998965 +5 3.998425 +6 0 +7 3.999293 +8 3.997579 +9 0 +10 4.000345 +11 3.995736 +12 0 +13 4.000393 +14 3.993798 +15 0 +16 4.000102 +17 3.991334 +18 0 +19 4.000066 +20 3.986892 +21 0 +22 4.000492 +23 3.978896 +24 0 +25 4.000371 +26 3.965494 +27 0 +28 4.000848 +29 3.938484 +30 0 +31 4.003514 +32 3.845951 +33 0 +34 4.005923 +35 3.151213 +36 0 +37 33.40954 +38 14.90555 +39 28.70527 +40 0 +41 13.96556 +42 28.48785 +43 0 +44 13.79403 +45 28.42169 +46 0 +47 13.79135 +48 28.41259 +49 0 +50 13.82184 +51 28.42532 +52 0 +53 13.82866 +54 28.42444 +55 0 +56 13.83944 +57 28.43349 +58 0 +59 13.84812 +60 28.45466 + +Charge difference profile (A^-1): +1 0.0002639098 +2 4.107223e-05 +3 0 +4 -0.0001077904 +5 0.0003595107 +6 0 +7 -0.0004446956 +8 0.001219239 +9 0 +10 -0.001488326 +11 0.003048783 +12 0 +13 -0.001545097 +14 0.005001028 +15 0 +16 -0.001244378 +17 0.007450999 +18 0 +19 -0.001217733 +20 0.01190632 +21 0 +22 -0.001634419 +23 0.01988908 +24 0 +25 -0.001522943 +26 0.03330458 +27 0 +28 -0.001990608 +29 0.06030132 +30 0 +31 -0.004665812 +32 0.1528481 +33 0 +34 -0.007066367 +35 0.8475723 +36 0 +37 -4.986974 +38 -1.089244 +39 -0.279886 +40 0 +41 -0.1552106 +42 -0.06527516 +43 0 +44 0.02227134 +45 0.003698083 +46 0 +47 0.01899368 +48 0.00998146 +49 0 +50 -0.005542972 +51 6.383831e-05 +52 0 +53 -0.01831268 +54 -0.001867185 +55 0 +56 -0.02313511 +57 -0.008098261 +58 0 +59 -0.03777706 +60 -0.03208703 + + +Inner cycle number 1: +Max det_pot = 0.003790372 + +Inner cycle number 2: +Max det_pot = 0.002368414 + +Inner cycle number 3: +Max det_pot = 0.00215267 + +Inner cycle number 4: +Max det_pot = 0.00195484 + +Inner cycle number 5: +Max det_pot = 0.00177373 + +Inner cycle number 6: +Max det_pot = 0.001608187 + +Inner cycle number 7: +Max det_pot = 0.001457089 + +Inner cycle number 8: +Max det_pot = 0.001319357 + +Inner cycle number 9: +Max det_pot = 0.00119396 + +Inner cycle number 10: +Max det_pot = 0.001079917 + +Inner cycle number 11: +Max det_pot = 0.0009763034 + +Inner cycle number 12: +Max det_pot = 0.0008822506 + +Inner cycle number 13: +Max det_pot = 0.0007969464 + +Inner cycle number 14: +Max det_pot = 0.0007196346 + +Inner cycle number 15: +Max det_pot = 0.0006496138 + +Inner cycle number 16: +Max det_pot = 0.0005862352 + +Inner cycle number 17: +Max det_pot = 0.0005289005 + +Inner cycle number 18: +Max det_pot = 0.0004770594 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007214742 +1 -0.0007451325 +2 -0.0007715422 +3 -0.0008074678 +4 -0.0008504467 +5 -0.0008926363 +6 -0.0009275992 +7 -0.0008992967 +8 -0.0009013977 +9 -0.0008765934 +10 -0.0006567561 +11 -0.0006398609 +12 -0.0005799229 +13 -0.0002696147 +14 -0.0002748748 +15 -0.0001908257 +16 0.0002235435 +17 0.000265595 +18 0.0004912621 +19 0.001245954 +20 0.00146804 +21 0.002028449 +22 0.003501 +23 0.004134333 +24 0.005425089 +25 0.008413864 +26 0.01043353 +27 0.01378347 +28 0.02033737 +29 0.02496929 +30 0.03147503 +31 0.04155363 +32 0.03796112 +33 0.03350313 +34 0.02348002 +35 -0.09155449 +36 -0.289989 +37 -0.1756314 +38 -0.04128207 +39 -0.02925745 +40 -0.01723283 +41 -0.005059834 +42 -0.001676788 +43 0.001706257 +44 0.0005481222 +45 0.001113868 +46 0.001679615 +47 0.0006982284 +48 -0.0001544363 +49 -0.001007101 +50 -0.0004518699 +51 -0.001373998 +52 -0.002296126 +53 -0.0007010738 +54 -0.001761213 +55 -0.002821352 +56 -0.001311559 +57 -0.003196477 +58 -0.005081395 +59 -0.003399918 +Maximum potential change = 0.002312895 +Maximum charge distribution change = 0.001258383 + +Current early stop count is: 0 + +Starting outer iteration number: 113 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998687 +2 3.99877 +3 0 +4 3.999069 +5 3.998427 +6 0 +7 3.999399 +8 3.997576 +9 0 +10 4.00045 +11 3.995747 +12 0 +13 4.000499 +14 3.993798 +15 0 +16 4.000209 +17 3.991309 +18 0 +19 4.000175 +20 3.986875 +21 0 +22 4.000602 +23 3.978906 +24 0 +25 4.000492 +26 3.965529 +27 0 +28 4.001001 +29 3.938526 +30 0 +31 4.003714 +32 3.846024 +33 0 +34 4.006079 +35 3.150735 +36 0 +37 33.41526 +38 14.91109 +39 28.70909 +40 0 +41 13.96659 +42 28.48839 +43 0 +44 13.79474 +45 28.42197 +46 0 +47 13.79161 +48 28.41267 +49 0 +50 13.82194 +51 28.42536 +52 0 +53 13.82865 +54 28.42445 +55 0 +56 13.83944 +57 28.4335 +58 0 +59 13.8481 +60 28.45464 + +Charge difference profile (A^-1): +1 0.0001608798 +2 2.890043e-05 +3 0 +4 -0.0002121969 +5 0.000357665 +6 0 +7 -0.0005503308 +8 0.001222534 +9 0 +10 -0.001592465 +11 0.003038304 +12 0 +13 -0.001650394 +14 0.005000792 +15 0 +16 -0.001351839 +17 0.007476211 +18 0 +19 -0.001326627 +20 0.01192407 +21 0 +22 -0.00174466 +23 0.0198793 +24 0 +25 -0.001643685 +26 0.03326993 +27 0 +28 -0.002144146 +29 0.06025886 +30 0 +31 -0.00486603 +32 0.1527741 +33 0 +34 -0.007221411 +35 0.8480496 +36 0 +37 -4.992695 +38 -1.094789 +39 -0.2837047 +40 0 +41 -0.1562423 +42 -0.06582374 +43 0 +44 0.02156502 +45 0.003419062 +46 0 +47 0.01873427 +48 0.009901092 +49 0 +50 -0.005642644 +51 2.54986e-05 +52 0 +53 -0.01830258 +54 -0.001882103 +55 0 +56 -0.02313933 +57 -0.008110231 +58 0 +59 -0.03774964 +60 -0.03207311 + + +Inner cycle number 1: +Max det_pot = 0.003853299 + +Inner cycle number 2: +Max det_pot = 0.002366626 + +Inner cycle number 3: +Max det_pot = 0.002151029 + +Inner cycle number 4: +Max det_pot = 0.001953337 + +Inner cycle number 5: +Max det_pot = 0.001772356 + +Inner cycle number 6: +Max det_pot = 0.001606931 + +Inner cycle number 7: +Max det_pot = 0.001455944 + +Inner cycle number 8: +Max det_pot = 0.001318314 + +Inner cycle number 9: +Max det_pot = 0.001193011 + +Inner cycle number 10: +Max det_pot = 0.001079055 + +Inner cycle number 11: +Max det_pot = 0.0009755205 + +Inner cycle number 12: +Max det_pot = 0.0008815403 + +Inner cycle number 13: +Max det_pot = 0.0007963025 + +Inner cycle number 14: +Max det_pot = 0.0007190514 + +Inner cycle number 15: +Max det_pot = 0.0006490858 + +Inner cycle number 16: +Max det_pot = 0.0005857574 + +Inner cycle number 17: +Max det_pot = 0.0005284684 + +Inner cycle number 18: +Max det_pot = 0.0004766688 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007230623 +1 -0.0007452689 +2 -0.000772515 +3 -0.0008089227 +4 -0.0008489107 +5 -0.000891816 +6 -0.0009269976 +7 -0.0008951167 +8 -0.0008985258 +9 -0.000874575 +10 -0.0006518093 +11 -0.0006352359 +12 -0.0005750721 +13 -0.0002604969 +14 -0.0002652375 +15 -0.0001795504 +16 0.0002418608 +17 0.00028533 +18 0.0005141196 +19 0.00127826 +20 0.001504315 +21 0.002070872 +22 0.003557706 +23 0.004204966 +24 0.005513019 +25 0.008529321 +26 0.01057571 +27 0.01395346 +28 0.0205372 +29 0.02516556 +30 0.03164632 +31 0.04164453 +32 0.03784985 +33 0.0331367 +34 0.02276753 +35 -0.09276874 +36 -0.2920688 +37 -0.1769787 +38 -0.04182961 +39 -0.02963947 +40 -0.01744933 +41 -0.00513019 +42 -0.00171048 +43 0.00170923 +44 0.000555374 +45 0.001125955 +46 0.001696537 +47 0.0007053452 +48 -0.0001506774 +49 -0.0010067 +50 -0.0004560911 +51 -0.001381445 +52 -0.002306798 +53 -0.0007099987 +54 -0.001774226 +55 -0.002838454 +56 -0.001326852 +57 -0.003219918 +58 -0.005112984 +59 -0.003431352 +Maximum potential change = 0.002311091 +Maximum charge distribution change = 0.006356288 + +Current early stop count is: 0 + +Starting outer iteration number: 114 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998577 +2 3.998831 +3 0 +4 3.998957 +5 3.998475 +6 0 +7 3.999286 +8 3.997611 +9 0 +10 4.000337 +11 3.995797 +12 0 +13 4.000386 +14 3.993837 +15 0 +16 4.000094 +17 3.99131 +18 0 +19 4.000061 +20 3.98687 +21 0 +22 4.00049 +23 3.97892 +24 0 +25 4.00039 +26 3.965535 +27 0 +28 4.000928 +29 3.938401 +30 0 +31 4.003685 +32 3.845831 +33 0 +34 4.006007 +35 3.150188 +36 0 +37 33.4072 +38 14.90231 +39 28.70653 +40 0 +41 13.96694 +42 28.48845 +43 0 +44 13.79407 +45 28.42169 +46 0 +47 13.79118 +48 28.41256 +49 0 +50 13.82169 +51 28.42528 +52 0 +53 13.82857 +54 28.42443 +55 0 +56 13.83939 +57 28.43349 +58 0 +59 13.84803 +60 28.45462 + +Charge difference profile (A^-1): +1 0.0002711535 +2 -3.283159e-05 +3 0 +4 -0.0001000109 +5 0.0003101319 +6 0 +7 -0.0004373823 +8 0.001188049 +9 0 +10 -0.001480092 +11 0.002987563 +12 0 +13 -0.001537179 +14 0.004961621 +15 0 +16 -0.00123736 +17 0.00747533 +18 0 +19 -0.00121241 +20 0.01192816 +21 0 +22 -0.001632701 +23 0.01986486 +24 0 +25 -0.001541797 +26 0.03326317 +27 0 +28 -0.00207098 +29 0.06038394 +30 0 +31 -0.004836493 +32 0.1529681 +33 0 +34 -0.007149443 +35 0.8485964 +36 0 +37 -4.984628 +38 -1.086008 +39 -0.2811385 +40 0 +41 -0.1565912 +42 -0.06587568 +43 0 +44 0.02223518 +45 0.003701913 +46 0 +47 0.01916364 +48 0.01001321 +49 0 +50 -0.005384127 +51 0.0001127985 +52 0 +53 -0.01822267 +54 -0.001861568 +55 0 +56 -0.02309033 +57 -0.008102004 +58 0 +59 -0.03768519 +60 -0.03204673 + + +Inner cycle number 1: +Max det_pot = 0.003902494 + +Inner cycle number 2: +Max det_pot = 0.002356263 + +Inner cycle number 3: +Max det_pot = 0.002141517 + +Inner cycle number 4: +Max det_pot = 0.001944622 + +Inner cycle number 5: +Max det_pot = 0.001764384 + +Inner cycle number 6: +Max det_pot = 0.001599651 + +Inner cycle number 7: +Max det_pot = 0.001449304 + +Inner cycle number 8: +Max det_pot = 0.001312265 + +Inner cycle number 9: +Max det_pot = 0.001187507 + +Inner cycle number 10: +Max det_pot = 0.001074052 + +Inner cycle number 11: +Max det_pot = 0.0009709774 + +Inner cycle number 12: +Max det_pot = 0.0008774183 + +Inner cycle number 13: +Max det_pot = 0.0007925655 + +Inner cycle number 14: +Max det_pot = 0.0007156657 + +Inner cycle number 15: +Max det_pot = 0.0006460204 + +Inner cycle number 16: +Max det_pot = 0.0005829837 + +Inner cycle number 17: +Max det_pot = 0.0005259599 + +Inner cycle number 18: +Max det_pot = 0.0004744012 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007238735 +1 -0.0007457421 +2 -0.0007733835 +3 -0.0008095315 +4 -0.000847703 +5 -0.0008908759 +6 -0.000925527 +7 -0.0008912535 +8 -0.000895537 +9 -0.0008716932 +10 -0.0006471818 +11 -0.000630484 +12 -0.0005693367 +13 -0.0002516642 +14 -0.0002554124 +15 -0.000167304 +16 0.0002599939 +17 0.0003053177 +18 0.0005380004 +19 0.001310421 +20 0.001540897 +21 0.002114408 +22 0.003614418 +23 0.004276027 +24 0.005602125 +25 0.008644804 +26 0.01071806 +27 0.01412401 +28 0.02073616 +29 0.02535963 +30 0.03181472 +31 0.04173075 +32 0.03773299 +33 0.03276552 +34 0.02205085 +35 -0.09398187 +36 -0.2941383 +37 -0.1783124 +38 -0.04237676 +39 -0.03002154 +40 -0.01766632 +41 -0.005200856 +42 -0.001743851 +43 0.001713153 +44 0.0005628654 +45 0.001138471 +46 0.001714076 +47 0.0007125737 +48 -0.0001466598 +49 -0.001005893 +50 -0.000460238 +51 -0.001388779 +52 -0.002317321 +53 -0.000718923 +54 -0.001787185 +55 -0.002855446 +56 -0.001342166 +57 -0.003243297 +58 -0.005144429 +59 -0.003462766 +Maximum potential change = 0.002300621 +Maximum charge distribution change = 0.009756705 + +Current early stop count is: 0 + +Starting outer iteration number: 115 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99856 +2 3.998854 +3 0 +4 3.99894 +5 3.998483 +6 0 +7 3.999268 +8 3.997608 +9 0 +10 4.000319 +11 3.995807 +12 0 +13 4.000368 +14 3.993837 +15 0 +16 4.000077 +17 3.991283 +18 0 +19 4.000044 +20 3.986838 +21 0 +22 4.000475 +23 3.978902 +24 0 +25 4.000386 +26 3.965516 +27 0 +28 4.000954 +29 3.938344 +30 0 +31 4.003755 +32 3.845745 +33 0 +34 4.006032 +35 3.149647 +36 0 +37 33.40531 +38 14.89993 +39 28.7068 +40 0 +41 13.96759 +42 28.48872 +43 0 +44 13.79401 +45 28.42165 +46 0 +47 13.79106 +48 28.41253 +49 0 +50 13.82158 +51 28.42524 +52 0 +53 13.82852 +54 28.42443 +55 0 +56 13.83936 +57 28.43349 +58 0 +59 13.84798 +60 28.4546 + +Charge difference profile (A^-1): +1 0.0002883416 +2 -5.48808e-05 +3 0 +4 -8.241333e-05 +5 0.0003019278 +6 0 +7 -0.0004198753 +8 0.001190173 +9 0 +10 -0.001462353 +11 0.002978024 +12 0 +13 -0.001519424 +14 0.004961666 +15 0 +16 -0.001219751 +17 0.007502072 +18 0 +19 -0.001195565 +20 0.01196101 +21 0 +22 -0.001617889 +23 0.01988251 +24 0 +25 -0.001537379 +26 0.03328303 +27 0 +28 -0.002097093 +29 0.06044051 +30 0 +31 -0.004906552 +32 0.153054 +33 0 +34 -0.007175296 +35 0.8491378 +36 0 +37 -4.982743 +38 -1.083631 +39 -0.281408 +40 0 +41 -0.1572437 +42 -0.06615043 +43 0 +44 0.02229309 +45 0.003736146 +46 0 +47 0.01928372 +48 0.01004015 +49 0 +50 -0.005282678 +51 0.0001455426 +52 0 +53 -0.01817355 +54 -0.001856104 +55 0 +56 -0.02306305 +57 -0.00810176 +58 0 +59 -0.03763633 +60 -0.03202524 + + +Inner cycle number 1: +Max det_pot = 0.003957014 + +Inner cycle number 2: +Max det_pot = 0.002349787 + +Inner cycle number 3: +Max det_pot = 0.002135573 + +Inner cycle number 4: +Max det_pot = 0.001939177 + +Inner cycle number 5: +Max det_pot = 0.001759404 + +Inner cycle number 6: +Max det_pot = 0.001595102 + +Inner cycle number 7: +Max det_pot = 0.001445155 + +Inner cycle number 8: +Max det_pot = 0.001308487 + +Inner cycle number 9: +Max det_pot = 0.001184069 + +Inner cycle number 10: +Max det_pot = 0.001070927 + +Inner cycle number 11: +Max det_pot = 0.00096814 + +Inner cycle number 12: +Max det_pot = 0.000874844 + +Inner cycle number 13: +Max det_pot = 0.0007902317 + +Inner cycle number 14: +Max det_pot = 0.0007135514 + +Inner cycle number 15: +Max det_pot = 0.0006441063 + +Inner cycle number 16: +Max det_pot = 0.0005812517 + +Inner cycle number 17: +Max det_pot = 0.0005243936 + +Inner cycle number 18: +Max det_pot = 0.0004729854 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007246296 +1 -0.0007463157 +2 -0.0007741953 +3 -0.0008100295 +4 -0.0008465891 +5 -0.0008898649 +6 -0.000923931 +7 -0.0008874896 +8 -0.0008924801 +9 -0.0008686835 +10 -0.0006426321 +11 -0.0006256524 +12 -0.0005634585 +13 -0.0002428853 +14 -0.0002454497 +15 -0.0001548431 +16 0.0002781092 +17 0.0003255025 +18 0.0005621439 +19 0.001342603 +20 0.001577733 +21 0.002158302 +22 0.003671311 +23 0.00434746 +24 0.005691644 +25 0.008760433 +26 0.0108605 +27 0.0142943 +28 0.02093381 +29 0.0255514 +30 0.03197942 +31 0.04181163 +32 0.03761054 +33 0.03238889 +34 0.02132998 +35 -0.09519564 +36 -0.2962023 +37 -0.1796437 +38 -0.04292608 +39 -0.03040522 +40 -0.01788436 +41 -0.005272039 +42 -0.001777588 +43 0.001716863 +44 0.0005703647 +45 0.001151004 +46 0.001731644 +47 0.0007198347 +48 -0.0001425729 +49 -0.001004981 +50 -0.0004643613 +51 -0.001396057 +52 -0.002327752 +53 -0.0007278604 +54 -0.001800116 +55 -0.002872371 +56 -0.001357507 +57 -0.003266635 +58 -0.005175762 +59 -0.003494166 +Maximum potential change = 0.00229408 +Maximum charge distribution change = 0.002640948 + +Current early stop count is: 0 + +Starting outer iteration number: 116 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998552 +2 3.998861 +3 0 +4 3.998931 +5 3.998477 +6 0 +7 3.99926 +8 3.997594 +9 0 +10 4.000311 +11 3.995804 +12 0 +13 4.000359 +14 3.993825 +15 0 +16 4.000068 +17 3.991243 +18 0 +19 4.000036 +20 3.986795 +21 0 +22 4.000469 +23 3.978878 +24 0 +25 4.00039 +26 3.965494 +27 0 +28 4.000989 +29 3.938279 +30 0 +31 4.003833 +32 3.845655 +33 0 +34 4.006066 +35 3.149103 +36 0 +37 33.40369 +38 14.89788 +39 28.7072 +40 0 +41 13.96825 +42 28.489 +43 0 +44 13.79399 +45 28.42163 +46 0 +47 13.79096 +48 28.41251 +49 0 +50 13.8215 +51 28.42521 +52 0 +53 13.82847 +54 28.42442 +55 0 +56 13.83934 +57 28.43349 +58 0 +59 13.84794 +60 28.45457 + +Charge difference profile (A^-1): +1 0.0002967958 +2 -6.198379e-05 +3 0 +4 -7.357797e-05 +5 0.0003075376 +6 0 +7 -0.0004111255 +8 0.001205096 +9 0 +10 -0.001453386 +11 0.002980428 +12 0 +13 -0.001510424 +14 0.004973801 +15 0 +16 -0.001210876 +17 0.00754172 +18 0 +19 -0.001187429 +20 0.01200335 +21 0 +22 -0.001611909 +23 0.01990682 +24 0 +25 -0.001541843 +26 0.03330413 +27 0 +28 -0.002132134 +29 0.06050554 +30 0 +31 -0.004984857 +32 0.153144 +33 0 +34 -0.007208985 +35 0.8496822 +36 0 +37 -4.981119 +38 -1.081581 +39 -0.2818107 +40 0 +41 -0.1579026 +42 -0.06643369 +43 0 +44 0.02231312 +45 0.003754277 +46 0 +47 0.01938826 +48 0.0100623 +49 0 +50 -0.005193979 +51 0.0001739996 +52 0 +53 -0.01812652 +54 -0.001851748 +55 0 +56 -0.0230389 +57 -0.00810264 +58 0 +59 -0.03758985 +60 -0.03200461 + + +Inner cycle number 1: +Max det_pot = 0.004011332 + +Inner cycle number 2: +Max det_pot = 0.002343505 + +Inner cycle number 3: +Max det_pot = 0.002129808 + +Inner cycle number 4: +Max det_pot = 0.001933895 + +Inner cycle number 5: +Max det_pot = 0.001754573 + +Inner cycle number 6: +Max det_pot = 0.001590691 + +Inner cycle number 7: +Max det_pot = 0.001441132 + +Inner cycle number 8: +Max det_pot = 0.001304823 + +Inner cycle number 9: +Max det_pot = 0.001180735 + +Inner cycle number 10: +Max det_pot = 0.001067897 + +Inner cycle number 11: +Max det_pot = 0.0009653887 + +Inner cycle number 12: +Max det_pot = 0.0008723479 + +Inner cycle number 13: +Max det_pot = 0.0007879688 + +Inner cycle number 14: +Max det_pot = 0.0007115015 + +Inner cycle number 15: +Max det_pot = 0.0006422503 + +Inner cycle number 16: +Max det_pot = 0.0005795724 + +Inner cycle number 17: +Max det_pot = 0.0005228749 + +Inner cycle number 18: +Max det_pot = 0.0004716126 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007253345 +1 -0.0007469245 +2 -0.0007749525 +3 -0.0008104217 +4 -0.0008455066 +5 -0.000888786 +6 -0.000922215 +7 -0.0008837655 +8 -0.0008893581 +9 -0.000865552 +10 -0.000638108 +11 -0.0006207436 +12 -0.0005574425 +13 -0.0002341053 +14 -0.0002353535 +15 -0.0001421736 +16 0.0002962734 +17 0.0003458787 +18 0.0005865437 +19 0.001374859 +20 0.001614816 +21 0.002202545 +22 0.003728415 +23 0.004419254 +24 0.005781567 +25 0.008876208 +26 0.011003 +27 0.01446431 +28 0.0211302 +29 0.02574083 +30 0.03214043 +31 0.0418873 +32 0.03748255 +33 0.03200691 +34 0.02060506 +35 -0.09640988 +36 -0.2982607 +37 -0.1809722 +38 -0.04347746 +39 -0.03079044 +40 -0.01810343 +41 -0.005343731 +42 -0.001811667 +43 0.001720397 +44 0.000577878 +45 0.001163572 +46 0.001749265 +47 0.0007271309 +48 -0.0001384134 +49 -0.001003958 +50 -0.0004684598 +51 -0.001403276 +52 -0.002338092 +53 -0.0007368101 +54 -0.00181302 +55 -0.002889231 +56 -0.001372876 +57 -0.003289931 +58 -0.005206986 +59 -0.00352555 +Maximum potential change = 0.002287737 +Maximum charge distribution change = 0.002278552 + +Current early stop count is: 0 + +Starting outer iteration number: 117 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998545 +2 3.998874 +3 0 +4 3.998923 +5 3.99848 +6 0 +7 3.999252 +8 3.997588 +9 0 +10 4.000303 +11 3.995809 +12 0 +13 4.000351 +14 3.993822 +15 0 +16 4.00006 +17 3.991219 +18 0 +19 4.000029 +20 3.986768 +21 0 +22 4.000464 +23 3.978864 +24 0 +25 4.000396 +26 3.965482 +27 0 +28 4.001025 +29 3.938243 +30 0 +31 4.003912 +32 3.845594 +33 0 +34 4.0061 +35 3.148578 +36 0 +37 33.40202 +38 14.89581 +39 28.70758 +40 0 +41 13.9689 +42 28.48928 +43 0 +44 13.79397 +45 28.42162 +46 0 +47 13.79085 +48 28.41248 +49 0 +50 13.8214 +51 28.42519 +52 0 +53 13.82843 +54 28.42442 +55 0 +56 13.83931 +57 28.43349 +58 0 +59 13.84789 +60 28.45455 + +Charge difference profile (A^-1): +1 0.0003037653 +2 -7.491742e-05 +3 0 +4 -6.606274e-05 +5 0.0003049663 +6 0 +7 -0.0004035874 +8 0.001210175 +9 0 +10 -0.001445765 +11 0.002975953 +12 0 +13 -0.001502665 +14 0.004976949 +15 0 +16 -0.001203024 +17 0.007566188 +18 0 +19 -0.001180232 +20 0.01203109 +21 0 +22 -0.00160706 +23 0.01992117 +24 0 +25 -0.001547452 +26 0.03331613 +27 0 +28 -0.002168171 +29 0.06054204 +30 0 +31 -0.005063388 +32 0.1532043 +33 0 +34 -0.007242621 +35 0.8502069 +36 0 +37 -4.979448 +38 -1.079505 +39 -0.2821926 +40 0 +41 -0.158555 +42 -0.06671483 +43 0 +44 0.02233502 +45 0.003772632 +46 0 +47 0.01949593 +48 0.01008536 +49 0 +50 -0.005102746 +51 0.0002028587 +52 0 +53 -0.01807833 +54 -0.001846738 +55 0 +56 -0.02301275 +57 -0.008102723 +58 0 +59 -0.03754156 +60 -0.03198327 + + +Inner cycle number 1: +Max det_pot = 0.004065029 + +Inner cycle number 2: +Max det_pot = 0.002337224 + +Inner cycle number 3: +Max det_pot = 0.002124044 + +Inner cycle number 4: +Max det_pot = 0.001928615 + +Inner cycle number 5: +Max det_pot = 0.001749745 + +Inner cycle number 6: +Max det_pot = 0.001586282 + +Inner cycle number 7: +Max det_pot = 0.001437111 + +Inner cycle number 8: +Max det_pot = 0.00130116 + +Inner cycle number 9: +Max det_pot = 0.001177403 + +Inner cycle number 10: +Max det_pot = 0.001064869 + +Inner cycle number 11: +Max det_pot = 0.0009626388 + +Inner cycle number 12: +Max det_pot = 0.0008698531 + +Inner cycle number 13: +Max det_pot = 0.0007857072 + +Inner cycle number 14: +Max det_pot = 0.0007094526 + +Inner cycle number 15: +Max det_pot = 0.0006403955 + +Inner cycle number 16: +Max det_pot = 0.0005778942 + +Inner cycle number 17: +Max det_pot = 0.0005213572 + +Inner cycle number 18: +Max det_pot = 0.0004702407 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007260037 +1 -0.0007475975 +2 -0.0007756631 +3 -0.0008107228 +4 -0.0008444927 +5 -0.0008876491 +6 -0.0009203951 +7 -0.0008801246 +8 -0.0008861816 +9 -0.000862314 +10 -0.0006336391 +11 -0.0006157663 +12 -0.0005513036 +13 -0.0002253632 +14 -0.0002251349 +15 -0.000129313 +16 0.0003144184 +17 0.0003664303 +18 0.0006111821 +19 0.001407127 +20 0.001652133 +21 0.002247122 +22 0.00378569 +23 0.004491395 +24 0.005871872 +25 0.00899209 +26 0.01114554 +27 0.01463399 +28 0.0213252 +29 0.0259279 +30 0.03229775 +31 0.04195767 +32 0.03734905 +33 0.03161962 +34 0.0198761 +35 -0.09762459 +36 -0.3003133 +37 -0.1822977 +38 -0.04403085 +39 -0.03117717 +40 -0.0183235 +41 -0.00541593 +42 -0.001846084 +43 0.001723762 +44 0.0005854063 +45 0.001176176 +46 0.001766947 +47 0.0007344639 +48 -0.0001341779 +49 -0.00100282 +50 -0.0004725324 +51 -0.001410435 +52 -0.002348338 +53 -0.0007457712 +54 -0.001825897 +55 -0.002906022 +56 -0.001388272 +57 -0.003313184 +58 -0.005238097 +59 -0.003556919 +Maximum potential change = 0.002281396 +Maximum charge distribution change = 0.002306002 + +Current early stop count is: 0 + +Starting outer iteration number: 118 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998549 +2 3.998895 +3 0 +4 3.998928 +5 3.998494 +6 0 +7 3.999258 +8 3.997598 +9 0 +10 4.000308 +11 3.995826 +12 0 +13 4.000356 +14 3.993833 +15 0 +16 4.000067 +17 3.991212 +18 0 +19 4.000036 +20 3.986761 +21 0 +22 4.000474 +23 3.97887 +24 0 +25 4.000417 +26 3.965496 +27 0 +28 4.001078 +29 3.938241 +30 0 +31 4.004007 +32 3.845577 +33 0 +34 4.006149 +35 3.148085 +36 0 +37 33.40217 +38 14.89544 +39 28.70872 +40 0 +41 13.96966 +42 28.48963 +43 0 +44 13.7941 +45 28.42166 +46 0 +47 13.79084 +48 28.41248 +49 0 +50 13.82136 +51 28.42517 +52 0 +53 13.82839 +54 28.42442 +55 0 +56 13.8393 +57 28.43349 +58 0 +59 13.84785 +60 28.45453 + +Charge difference profile (A^-1): +1 0.0002992945 +2 -9.684817e-05 +3 0 +4 -7.101985e-05 +5 0.0002904522 +6 0 +7 -0.0004091337 +8 0.001201096 +9 0 +10 -0.001450678 +11 0.002958668 +12 0 +13 -0.001507998 +14 0.004965866 +15 0 +16 -0.001209438 +17 0.007572758 +18 0 +19 -0.001187859 +20 0.01203795 +21 0 +22 -0.001616648 +23 0.01991494 +24 0 +25 -0.001568138 +26 0.03330265 +27 0 +28 -0.002220757 +29 0.06054352 +30 0 +31 -0.005158594 +32 0.1532218 +33 0 +34 -0.00729165 +35 0.8507003 +36 0 +37 -4.979597 +38 -1.07914 +39 -0.2833278 +40 0 +41 -0.1593089 +42 -0.06706493 +43 0 +44 0.02220014 +45 0.003730537 +46 0 +47 0.01951047 +48 0.01008503 +49 0 +50 -0.005054845 +51 0.0002191495 +52 0 +53 -0.01804189 +54 -0.001846101 +55 0 +56 -0.02299566 +57 -0.008105361 +58 0 +59 -0.03750192 +60 -0.03196397 + + +Inner cycle number 1: +Max det_pot = 0.004119053 + +Inner cycle number 2: +Max det_pot = 0.002332112 + +Inner cycle number 3: +Max det_pot = 0.002119352 + +Inner cycle number 4: +Max det_pot = 0.001924319 + +Inner cycle number 5: +Max det_pot = 0.001745815 + +Inner cycle number 6: +Max det_pot = 0.001582694 + +Inner cycle number 7: +Max det_pot = 0.001433839 + +Inner cycle number 8: +Max det_pot = 0.00129818 + +Inner cycle number 9: +Max det_pot = 0.001174692 + +Inner cycle number 10: +Max det_pot = 0.001062405 + +Inner cycle number 11: +Max det_pot = 0.0009604016 + +Inner cycle number 12: +Max det_pot = 0.0008678235 + +Inner cycle number 13: +Max det_pot = 0.0007838673 + +Inner cycle number 14: +Max det_pot = 0.0007077859 + +Inner cycle number 15: +Max det_pot = 0.0006388866 + +Inner cycle number 16: +Max det_pot = 0.0005765289 + +Inner cycle number 17: +Max det_pot = 0.0005201226 + +Inner cycle number 18: +Max det_pot = 0.0004691248 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007267152 +1 -0.0007483714 +2 -0.0007763476 +3 -0.0008110169 +4 -0.0008435946 +5 -0.0008864774 +6 -0.0009185608 +7 -0.0008766227 +8 -0.0008829746 +9 -0.0008590549 +10 -0.0006292772 +11 -0.0006107432 +12 -0.0005451307 +13 -0.0002167156 +14 -0.0002148203 +15 -0.0001163612 +16 0.0003324757 +17 0.0003871258 +18 0.0006359544 +19 0.001439324 +20 0.001689651 +21 0.002291929 +22 0.003843048 +23 0.004563846 +24 0.005962451 +25 0.009107961 +26 0.01128805 +27 0.0148032 +28 0.02151863 +29 0.02611253 +30 0.03245124 +31 0.04202259 +32 0.03721007 +33 0.03122699 +34 0.019143 +35 -0.09884026 +36 -0.3023614 +37 -0.1836228 +38 -0.0445868 +39 -0.03156577 +40 -0.01854474 +41 -0.005488689 +42 -0.001880986 +43 0.001726718 +44 0.0005929025 +45 0.001188723 +46 0.001784544 +47 0.0007418153 +48 -0.0001299095 +49 -0.001001634 +50 -0.0004765886 +51 -0.00141755 +52 -0.002358511 +53 -0.0007547466 +54 -0.001838754 +55 -0.002922761 +56 -0.001403695 +57 -0.003336403 +58 -0.005269111 +59 -0.003588272 +Maximum potential change = 0.002276237 +Maximum charge distribution change = 0.001261333 + +Current early stop count is: 0 + +Starting outer iteration number: 119 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998541 +2 3.998929 +3 0 +4 3.998919 +5 3.998523 +6 0 +7 3.999248 +8 3.997622 +9 0 +10 4.000298 +11 3.995856 +12 0 +13 4.000347 +14 3.993859 +15 0 +16 4.000056 +17 3.991226 +18 0 +19 4.000026 +20 3.986774 +21 0 +22 4.000467 +23 3.978892 +24 0 +25 4.00042 +26 3.965524 +27 0 +28 4.001111 +29 3.938259 +30 0 +31 4.004081 +32 3.845573 +33 0 +34 4.006178 +35 3.147612 +36 0 +37 33.39969 +38 14.89268 +39 28.70878 +40 0 +41 13.97025 +42 28.48988 +43 0 +44 13.79402 +45 28.42162 +46 0 +47 13.79069 +48 28.41245 +49 0 +50 13.82125 +51 28.42514 +52 0 +53 13.82834 +54 28.42441 +55 0 +56 13.83927 +57 28.43349 +58 0 +59 13.8478 +60 28.45451 + +Charge difference profile (A^-1): +1 0.0003076588 +2 -0.0001299101 +3 0 +4 -6.171735e-05 +5 0.0002620532 +6 0 +7 -0.000399537 +8 0.001176502 +9 0 +10 -0.001441295 +11 0.002928428 +12 0 +13 -0.001498221 +14 0.004939749 +15 0 +16 -0.001199057 +17 0.007559086 +18 0 +19 -0.001177936 +20 0.01202458 +21 0 +22 -0.001609473 +23 0.01989302 +24 0 +25 -0.00157141 +26 0.0332747 +27 0 +28 -0.002253971 +29 0.06052625 +30 0 +31 -0.005232676 +32 0.1532258 +33 0 +34 -0.007320498 +35 0.8511724 +36 0 +37 -4.977122 +38 -1.076381 +39 -0.2833869 +40 0 +41 -0.1599055 +42 -0.06731476 +43 0 +44 0.02227929 +45 0.003768674 +46 0 +47 0.01965953 +48 0.01011755 +49 0 +50 -0.004947481 +51 0.000251879 +52 0 +53 -0.0179875 +54 -0.00183888 +55 0 +56 -0.02296511 +57 -0.008104159 +58 0 +59 -0.03744933 +60 -0.03194158 + + +Inner cycle number 1: +Max det_pot = 0.004171385 + +Inner cycle number 2: +Max det_pot = 0.002325392 + +Inner cycle number 3: +Max det_pot = 0.002113186 + +Inner cycle number 4: +Max det_pot = 0.00191867 + +Inner cycle number 5: +Max det_pot = 0.00174065 + +Inner cycle number 6: +Max det_pot = 0.001577977 + +Inner cycle number 7: +Max det_pot = 0.001429538 + +Inner cycle number 8: +Max det_pot = 0.001294263 + +Inner cycle number 9: +Max det_pot = 0.001171129 + +Inner cycle number 10: +Max det_pot = 0.001059166 + +Inner cycle number 11: +Max det_pot = 0.0009574611 + +Inner cycle number 12: +Max det_pot = 0.0008651558 + +Inner cycle number 13: +Max det_pot = 0.0007814491 + +Inner cycle number 14: +Max det_pot = 0.0007055953 + +Inner cycle number 15: +Max det_pot = 0.0006369035 + +Inner cycle number 16: +Max det_pot = 0.0005747346 + +Inner cycle number 17: +Max det_pot = 0.0005185 + +Inner cycle number 18: +Max det_pot = 0.0004676581 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007274011 +1 -0.000749284 +2 -0.0007770111 +3 -0.0008112252 +4 -0.0008428574 +5 -0.0008852786 +6 -0.0009166301 +7 -0.0008733096 +8 -0.0008797465 +9 -0.0008556966 +10 -0.0006250625 +11 -0.0006056809 +12 -0.0005388408 +13 -0.0002082102 +14 -0.000204419 +15 -0.0001032294 +16 0.0003503783 +17 0.0004079506 +18 0.0006609528 +19 0.001471389 +20 0.001727356 +21 0.002337058 +22 0.003900444 +23 0.004636594 +24 0.006053393 +25 0.009223777 +26 0.01143051 +27 0.01497203 +28 0.02171045 +29 0.02629469 +30 0.03260102 +31 0.0420821 +32 0.03706564 +33 0.03082921 +34 0.0184058 +35 -0.1000562 +36 -0.3044032 +37 -0.1849437 +38 -0.04514444 +39 -0.03195567 +40 -0.0187669 +41 -0.005561929 +42 -0.001916154 +43 0.00172962 +44 0.000600432 +45 0.001201355 +46 0.001802279 +47 0.0007492123 +48 -0.0001255456 +49 -0.001000304 +50 -0.0004806145 +51 -0.001424598 +52 -0.002368581 +53 -0.0007637306 +54 -0.001851578 +55 -0.002939426 +56 -0.001419143 +57 -0.003359575 +58 -0.005300006 +59 -0.003619607 +Maximum potential change = 0.002269455 +Maximum charge distribution change = 0.003065809 + +Current early stop count is: 0 + +Starting outer iteration number: 120 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998781 +2 3.998969 +3 0 +4 3.999193 +5 3.998562 +6 0 +7 3.999545 +8 3.997664 +9 0 +10 4.000576 +11 3.995896 +12 0 +13 4.000644 +14 3.993898 +15 0 +16 4.000396 +17 3.991272 +18 0 +19 4.000387 +20 3.986824 +21 0 +22 4.000813 +23 3.978952 +24 0 +25 4.000798 +26 3.965612 +27 0 +28 4.001575 +29 3.938592 +30 0 +31 4.004617 +32 3.846015 +33 0 +34 4.00663 +35 3.147265 +36 0 +37 33.477 +38 14.95877 +39 28.73967 +40 0 +41 13.97589 +42 28.49326 +43 0 +44 13.79992 +45 28.42375 +46 0 +47 13.79453 +48 28.41335 +49 0 +50 13.82271 +51 28.42553 +52 0 +53 13.82878 +54 28.42457 +55 0 +56 13.83952 +57 28.43356 +58 0 +59 13.84799 +60 28.45455 + +Charge difference profile (A^-1): +1 6.763242e-05 +2 -0.0001702327 +3 0 +4 -0.0003363122 +5 0.0002233323 +6 0 +7 -0.0006967757 +8 0.001135025 +9 0 +10 -0.001718444 +11 0.002888434 +12 0 +13 -0.001795326 +14 0.004900513 +15 0 +16 -0.001539267 +17 0.007512486 +18 0 +19 -0.001539047 +20 0.01197502 +21 0 +22 -0.00195577 +23 0.0198328 +24 0 +25 -0.001949415 +26 0.03318622 +27 0 +28 -0.00271802 +29 0.06019313 +30 0 +31 -0.005768388 +32 0.1527837 +33 0 +34 -0.007773005 +35 0.8515194 +36 0 +37 -5.054432 +38 -1.142467 +39 -0.3142786 +40 0 +41 -0.165542 +42 -0.0706878 +43 0 +44 0.01637982 +45 0.00163699 +46 0 +47 0.01582188 +48 0.00922422 +49 0 +50 -0.006407705 +51 -0.00013739 +52 0 +53 -0.01843394 +54 -0.001997059 +55 0 +56 -0.02321896 +57 -0.008169969 +58 0 +59 -0.03764537 +60 -0.03197565 + + +Inner cycle number 1: +Max det_pot = 0.004247742 + +Inner cycle number 2: +Max det_pot = 0.002368481 + +Inner cycle number 3: +Max det_pot = 0.002152732 + +Inner cycle number 4: +Max det_pot = 0.0019549 + +Inner cycle number 5: +Max det_pot = 0.001773787 + +Inner cycle number 6: +Max det_pot = 0.001608241 + +Inner cycle number 7: +Max det_pot = 0.00145714 + +Inner cycle number 8: +Max det_pot = 0.001319405 + +Inner cycle number 9: +Max det_pot = 0.001194004 + +Inner cycle number 10: +Max det_pot = 0.001079958 + +Inner cycle number 11: +Max det_pot = 0.0009763419 + +Inner cycle number 12: +Max det_pot = 0.0008822861 + +Inner cycle number 13: +Max det_pot = 0.0007969791 + +Inner cycle number 14: +Max det_pot = 0.0007196647 + +Inner cycle number 15: +Max det_pot = 0.0006496414 + +Inner cycle number 16: +Max det_pot = 0.0005862605 + +Inner cycle number 17: +Max det_pot = 0.0005289236 + +Inner cycle number 18: +Max det_pot = 0.0004770805 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007294942 +1 -0.0007504422 +2 -0.0007778888 +3 -0.0008129918 +4 -0.0008424097 +5 -0.0008843098 +6 -0.0009163822 +7 -0.0008703487 +8 -0.0008767437 +9 -0.0008538988 +10 -0.0006211222 +11 -0.0006008354 +12 -0.0005342111 +13 -0.0001999957 +14 -0.0001942255 +15 -9.195526e-05 +16 0.0003678742 +17 0.0004285788 +18 0.0006840191 +19 0.00150305 +20 0.001764933 +21 0.00238045 +22 0.003957593 +23 0.004709303 +24 0.006142508 +25 0.009339126 +26 0.0115725 +27 0.01513786 +28 0.02189896 +29 0.02647379 +30 0.03274428 +31 0.0421339 +32 0.03691521 +33 0.03042373 +34 0.01766243 +35 -0.1012923 +36 -0.3064893 +37 -0.1863577 +38 -0.045727 +39 -0.03236236 +40 -0.01899772 +41 -0.005638041 +42 -0.00195741 +43 0.00172322 +44 0.0006063136 +45 0.00121015 +46 0.001813986 +47 0.0007559301 +48 -0.0001226594 +49 -0.001001249 +50 -0.0004849381 +51 -0.00143213 +52 -0.002379322 +53 -0.0007728512 +54 -0.001864654 +55 -0.002956456 +56 -0.001434668 +57 -0.003382918 +58 -0.005331168 +59 -0.003650969 +Maximum potential change = 0.002312982 +Maximum charge distribution change = 0.08589958 + +Current early stop count is: 1 + +Starting outer iteration number: 121 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998562 +2 3.99901 +3 0 +4 3.998943 +5 3.998601 +6 0 +7 3.999274 +8 3.997698 +9 0 +10 4.000323 +11 3.995939 +12 0 +13 4.000373 +14 3.993938 +15 0 +16 4.000087 +17 3.991291 +18 0 +19 4.000061 +20 3.986844 +21 0 +22 4.000505 +23 3.978975 +24 0 +25 4.000482 +26 3.965629 +27 0 +28 4.001241 +29 3.93839 +30 0 +31 4.004295 +32 3.845685 +33 0 +34 4.006296 +35 3.146738 +36 0 +37 33.40517 +38 14.89618 +39 28.71301 +40 0 +41 13.97213 +42 28.49081 +43 0 +44 13.79465 +45 28.42185 +46 0 +47 13.79089 +48 28.41251 +49 0 +50 13.82124 +51 28.42513 +52 0 +53 13.82829 +54 28.42442 +55 0 +56 13.83924 +57 28.4335 +58 0 +59 13.84773 +60 28.45448 + +Charge difference profile (A^-1): +1 0.0002865547 +2 -0.0002114101 +3 0 +4 -8.568396e-05 +5 0.0001833962 +6 0 +7 -0.0004259925 +8 0.001100247 +9 0 +10 -0.001465486 +11 0.002845453 +12 0 +13 -0.001524378 +14 0.004861083 +15 0 +16 -0.001229945 +17 0.007493818 +18 0 +19 -0.001212603 +20 0.01195511 +21 0 +22 -0.001647569 +23 0.01980967 +24 0 +25 -0.001633668 +26 0.0331699 +27 0 +28 -0.002384014 +29 0.06039505 +30 0 +31 -0.005447063 +32 0.1531141 +33 0 +34 -0.007438551 +35 0.8520468 +36 0 +37 -4.982596 +38 -1.079879 +39 -0.2876203 +40 0 +41 -0.1617777 +42 -0.06823503 +43 0 +44 0.02165534 +45 0.003543251 +46 0 +47 0.01945423 +48 0.01005566 +49 0 +50 -0.004936152 +51 0.0002586017 +52 0 +53 -0.01793991 +54 -0.001846514 +55 0 +56 -0.02294284 +57 -0.008111635 +58 0 +59 -0.03738016 +60 -0.03190502 + + +Inner cycle number 1: +Max det_pot = 0.004277669 + +Inner cycle number 2: +Max det_pot = 0.00231858 + +Inner cycle number 3: +Max det_pot = 0.002106936 + +Inner cycle number 4: +Max det_pot = 0.001912946 + +Inner cycle number 5: +Max det_pot = 0.001735416 + +Inner cycle number 6: +Max det_pot = 0.001573198 + +Inner cycle number 7: +Max det_pot = 0.001425181 + +Inner cycle number 8: +Max det_pot = 0.001290295 + +Inner cycle number 9: +Max det_pot = 0.001167519 + +Inner cycle number 10: +Max det_pot = 0.001055886 + +Inner cycle number 11: +Max det_pot = 0.0009544828 + +Inner cycle number 12: +Max det_pot = 0.0008624541 + +Inner cycle number 13: +Max det_pot = 0.0007790001 + +Inner cycle number 14: +Max det_pot = 0.000703377 + +Inner cycle number 15: +Max det_pot = 0.0006348952 + +Inner cycle number 16: +Max det_pot = 0.0005729177 + +Inner cycle number 17: +Max det_pot = 0.0005168569 + +Inner cycle number 18: +Max det_pot = 0.000466173 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007301461 +1 -0.0007517202 +2 -0.0007786482 +3 -0.0008130448 +4 -0.0008421045 +5 -0.0008832121 +6 -0.0009142785 +7 -0.0008675382 +8 -0.0008736282 +9 -0.0008503614 +10 -0.000617317 +11 -0.0005958475 +12 -0.0005277044 +13 -0.0001919042 +14 -0.0001838293 +15 -7.84899e-05 +16 0.0003853079 +17 0.0004494543 +18 0.0007094394 +19 0.001534673 +20 0.001802806 +21 0.002426188 +22 0.004014887 +23 0.004782426 +24 0.00623413 +25 0.009454601 +26 0.01171455 +27 0.01530575 +28 0.02208726 +29 0.02665061 +30 0.03288654 +31 0.04218247 +32 0.03675965 +33 0.03001566 +34 0.01691612 +35 -0.1025102 +36 -0.3085205 +37 -0.1876735 +38 -0.04628909 +39 -0.03275556 +40 -0.01922203 +41 -0.005712366 +42 -0.00199332 +43 0.001725726 +44 0.0006138045 +45 0.001222821 +46 0.001831837 +47 0.0007633704 +48 -0.0001181667 +49 -0.0009997037 +50 -0.0004889238 +51 -0.001439065 +52 -0.002389207 +53 -0.0007818587 +54 -0.001877425 +55 -0.002972991 +56 -0.001450168 +57 -0.003406008 +58 -0.005361849 +59 -0.003682271 +Maximum potential change = 0.002262584 +Maximum charge distribution change = 0.07981738 + +Current early stop count is: 0 + +Starting outer iteration number: 122 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998561 +2 3.999049 +3 0 +4 3.998942 +5 3.998641 +6 0 +7 3.999275 +8 3.997738 +9 0 +10 4.000323 +11 3.995981 +12 0 +13 4.000373 +14 3.993978 +15 0 +16 4.000089 +17 3.991326 +18 0 +19 4.000065 +20 3.986883 +21 0 +22 4.000511 +23 3.979021 +24 0 +25 4.0005 +26 3.965686 +27 0 +28 4.001293 +29 3.938449 +30 0 +31 4.004388 +32 3.845729 +33 0 +34 4.00634 +35 3.146306 +36 0 +37 33.40882 +38 14.89821 +39 28.71521 +40 0 +41 13.97319 +42 28.49131 +43 0 +44 13.79506 +45 28.42197 +46 0 +47 13.79115 +48 28.41256 +49 0 +50 13.82134 +51 28.42514 +52 0 +53 13.82835 +54 28.42443 +55 0 +56 13.83932 +57 28.43352 +58 0 +59 13.84778 +60 28.45447 + +Charge difference profile (A^-1): +1 0.00028774 +2 -0.000250389 +3 0 +4 -8.535727e-05 +5 0.0001440271 +6 0 +7 -0.0004266323 +8 0.001060989 +9 0 +10 -0.001465378 +11 0.002803441 +12 0 +13 -0.0015249 +14 0.004820373 +15 0 +16 -0.001232271 +17 0.007458387 +18 0 +19 -0.001216586 +20 0.01191592 +21 0 +22 -0.001653695 +23 0.01976426 +24 0 +25 -0.001651835 +26 0.03311226 +27 0 +28 -0.00243572 +29 0.06033557 +30 0 +31 -0.005539761 +32 0.1530695 +33 0 +34 -0.007482732 +35 0.8524789 +36 0 +37 -4.986247 +38 -1.08191 +39 -0.2898164 +40 0 +41 -0.1628446 +42 -0.06874463 +43 0 +44 0.02124324 +45 0.003421074 +46 0 +47 0.01919984 +48 0.01001056 +49 0 +50 -0.0050419 +51 0.0002505552 +52 0 +53 -0.01800721 +54 -0.001864917 +55 0 +56 -0.02302086 +57 -0.008130832 +58 0 +59 -0.03743478 +60 -0.0318994 + + +Inner cycle number 1: +Max det_pot = 0.004329983 + +Inner cycle number 2: +Max det_pot = 0.002315782 + +Inner cycle number 3: +Max det_pot = 0.002104368 + +Inner cycle number 4: +Max det_pot = 0.001910595 + +Inner cycle number 5: +Max det_pot = 0.001733266 + +Inner cycle number 6: +Max det_pot = 0.001571235 + +Inner cycle number 7: +Max det_pot = 0.001423391 + +Inner cycle number 8: +Max det_pot = 0.001288665 + +Inner cycle number 9: +Max det_pot = 0.001166036 + +Inner cycle number 10: +Max det_pot = 0.001054538 + +Inner cycle number 11: +Max det_pot = 0.0009532595 + +Inner cycle number 12: +Max det_pot = 0.0008613444 + +Inner cycle number 13: +Max det_pot = 0.0007779942 + +Inner cycle number 14: +Max det_pot = 0.0007024658 + +Inner cycle number 15: +Max det_pot = 0.0006340704 + +Inner cycle number 16: +Max det_pot = 0.0005721714 + +Inner cycle number 17: +Max det_pot = 0.0005161821 + +Inner cycle number 18: +Max det_pot = 0.0004655631 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007309926 +1 -0.0007531286 +2 -0.0007794283 +3 -0.0008132657 +4 -0.0008419607 +5 -0.0008821385 +6 -0.0009123598 +7 -0.0008649275 +8 -0.0008705455 +9 -0.0008469852 +10 -0.0006136633 +11 -0.0005908699 +12 -0.00052136 +13 -0.000183966 +14 -0.0001734079 +15 -6.517711e-05 +16 0.0004025534 +17 0.0004703814 +18 0.0007347282 +19 0.001566118 +20 0.001840789 +21 0.002471908 +22 0.004072164 +23 0.00485576 +24 0.00632574 +25 0.009569909 +26 0.01185641 +27 0.01547277 +28 0.02227364 +29 0.0268248 +30 0.03302464 +31 0.04222542 +32 0.0365987 +33 0.02960217 +34 0.01616566 +35 -0.1037315 +36 -0.310554 +37 -0.1890007 +38 -0.04685651 +39 -0.03315258 +40 -0.01944866 +41 -0.005787587 +42 -0.002030501 +43 0.001726585 +44 0.0006210529 +45 0.001234849 +46 0.001848644 +47 0.000770731 +48 -0.0001139156 +49 -0.0009985622 +50 -0.0004929398 +51 -0.001446094 +52 -0.002399249 +53 -0.0007909054 +54 -0.001890283 +55 -0.002989661 +56 -0.001465712 +57 -0.003429163 +58 -0.005392613 +59 -0.003713571 +Maximum potential change = 0.002259762 +Maximum charge distribution change = 0.004056265 + +Current early stop count is: 0 + +Starting outer iteration number: 123 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998539 +2 3.999083 +3 0 +4 3.998917 +5 3.998676 +6 0 +7 3.999247 +8 3.997773 +9 0 +10 4.000297 +11 3.996019 +12 0 +13 4.000346 +14 3.994015 +15 0 +16 4.000057 +17 3.99136 +18 0 +19 4.000031 +20 3.986919 +21 0 +22 4.000482 +23 3.97906 +24 0 +25 4.00048 +26 3.965736 +27 0 +28 4.001297 +29 3.938491 +30 0 +31 4.004427 +32 3.845745 +33 0 +34 4.006337 +35 3.145868 +36 0 +37 33.39642 +38 14.88749 +39 28.71168 +40 0 +41 13.97306 +42 28.49116 +43 0 +44 13.79422 +45 28.42168 +46 0 +47 13.7904 +48 28.41241 +49 0 +50 13.82096 +51 28.42505 +52 0 +53 13.82815 +54 28.42439 +55 0 +56 13.83917 +57 28.4335 +58 0 +59 13.84762 +60 28.45443 + +Charge difference profile (A^-1): +1 0.0003090484 +2 -0.0002847236 +3 0 +4 -6.012389e-05 +5 0.0001087699 +6 0 +7 -0.0003989301 +8 0.001025553 +9 0 +10 -0.001439875 +11 0.002766119 +12 0 +13 -0.001497134 +14 0.004783703 +15 0 +16 -0.001199763 +17 0.007425284 +18 0 +19 -0.001182712 +20 0.01187979 +21 0 +22 -0.001624573 +23 0.0197247 +24 0 +25 -0.001631527 +26 0.03306276 +27 0 +28 -0.002439801 +29 0.06029379 +30 0 +31 -0.005578959 +32 0.1530534 +33 0 +34 -0.007479647 +35 0.8529171 +36 0 +37 -4.973845 +38 -1.071194 +39 -0.2862884 +40 0 +41 -0.1627135 +42 -0.06858859 +43 0 +44 0.02207871 +45 0.003705414 +46 0 +47 0.01994662 +48 0.0101616 +49 0 +50 -0.004654973 +51 0.0003403857 +52 0 +53 -0.0178069 +54 -0.001824125 +55 0 +56 -0.02287315 +57 -0.008107189 +58 0 +59 -0.03727073 +60 -0.03185845 + + +Inner cycle number 1: +Max det_pot = 0.004378983 + +Inner cycle number 2: +Max det_pot = 0.002302979 + +Inner cycle number 3: +Max det_pot = 0.002092622 + +Inner cycle number 4: +Max det_pot = 0.001899837 + +Inner cycle number 5: +Max det_pot = 0.00172343 + +Inner cycle number 6: +Max det_pot = 0.001562254 + +Inner cycle number 7: +Max det_pot = 0.001415202 + +Inner cycle number 8: +Max det_pot = 0.001281207 + +Inner cycle number 9: +Max det_pot = 0.001159252 + +Inner cycle number 10: +Max det_pot = 0.001048374 + +Inner cycle number 11: +Max det_pot = 0.0009476625 + +Inner cycle number 12: +Max det_pot = 0.0008562671 + +Inner cycle number 13: +Max det_pot = 0.0007733918 + +Inner cycle number 14: +Max det_pot = 0.0006982969 + +Inner cycle number 15: +Max det_pot = 0.0006302965 + +Inner cycle number 16: +Max det_pot = 0.000568757 + +Inner cycle number 17: +Max det_pot = 0.0005130945 + +Inner cycle number 18: +Max det_pot = 0.0004627723 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007317872 +1 -0.0007546299 +2 -0.0007802075 +3 -0.0008133624 +4 -0.0008419363 +5 -0.0008810661 +6 -0.0009103027 +7 -0.0008624697 +8 -0.0008674757 +9 -0.0008434746 +10 -0.0006101161 +11 -0.0005858789 +12 -0.0005148541 +13 -0.0001761348 +14 -0.0001629347 +15 -5.163399e-05 +16 0.0004196638 +17 0.0004913856 +18 0.0007602962 +19 0.001597448 +20 0.001878903 +21 0.002517995 +22 0.004129495 +23 0.004929332 +24 0.006417752 +25 0.009685139 +26 0.0119981 +27 0.01563938 +28 0.02245837 +29 0.02699641 +30 0.03315916 +31 0.04226318 +32 0.03643246 +33 0.02918386 +34 0.01541154 +35 -0.1049505 +36 -0.3125749 +37 -0.1903122 +38 -0.04742281 +39 -0.03354892 +40 -0.01967503 +41 -0.005862973 +42 -0.002067182 +43 0.001728609 +44 0.0006285258 +45 0.001247542 +46 0.001866559 +47 0.0007782317 +48 -0.0001092949 +49 -0.0009968215 +50 -0.0004968787 +51 -0.001452914 +52 -0.002408949 +53 -0.000799932 +54 -0.001902998 +55 -0.003006064 +56 -0.001481261 +57 -0.003452169 +58 -0.005423077 +59 -0.003744835 +Maximum potential change = 0.002246847 +Maximum charge distribution change = 0.01377929 + +Current early stop count is: 0 + +Starting outer iteration number: 124 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998537 +2 3.999111 +3 0 +4 3.998915 +5 3.998705 +6 0 +7 3.999245 +8 3.997803 +9 0 +10 4.000295 +11 3.99605 +12 0 +13 4.000343 +14 3.994046 +15 0 +16 4.000055 +17 3.991388 +18 0 +19 4.00003 +20 3.986951 +21 0 +22 4.000483 +23 3.979097 +24 0 +25 4.000493 +26 3.965786 +27 0 +28 4.001341 +29 3.938549 +30 0 +31 4.004509 +32 3.845787 +33 0 +34 4.006371 +35 3.145434 +36 0 +37 33.39432 +38 14.88522 +39 28.71191 +40 0 +41 13.97365 +42 28.49142 +43 0 +44 13.79419 +45 28.42167 +46 0 +47 13.79027 +48 28.41238 +49 0 +50 13.82086 +51 28.42502 +52 0 +53 13.8281 +54 28.42439 +55 0 +56 13.83915 +57 28.4335 +58 0 +59 13.84757 +60 28.45441 + +Charge difference profile (A^-1): +1 0.0003109767 +2 -0.0003125748 +3 0 +4 -5.791715e-05 +5 7.965117e-05 +6 0 +7 -0.000396732 +8 0.0009956215 +9 0 +10 -0.001437772 +11 0.002734465 +12 0 +13 -0.001494888 +14 0.004752586 +15 0 +16 -0.001197496 +17 0.007396816 +18 0 +19 -0.001181304 +20 0.01184722 +21 0 +22 -0.001626161 +23 0.01968762 +24 0 +25 -0.001644396 +26 0.03301278 +27 0 +28 -0.002483461 +29 0.06023577 +30 0 +31 -0.005660705 +32 0.1530112 +33 0 +34 -0.007514332 +35 0.8533507 +36 0 +37 -4.971749 +38 -1.068919 +39 -0.2865174 +40 0 +41 -0.1633059 +42 -0.06885012 +43 0 +44 0.02211185 +45 0.003720997 +46 0 +47 0.02008011 +48 0.01018863 +49 0 +50 -0.004559333 +51 0.0003688411 +52 0 +53 -0.01775456 +54 -0.001817243 +55 0 +56 -0.02284797 +57 -0.008106823 +58 0 +59 -0.03722616 +60 -0.03183694 + + +Inner cycle number 1: +Max det_pot = 0.004429615 + +Inner cycle number 2: +Max det_pot = 0.002296646 + +Inner cycle number 3: +Max det_pot = 0.002086813 + +Inner cycle number 4: +Max det_pot = 0.001894517 + +Inner cycle number 5: +Max det_pot = 0.001718566 + +Inner cycle number 6: +Max det_pot = 0.001557814 + +Inner cycle number 7: +Max det_pot = 0.001411154 + +Inner cycle number 8: +Max det_pot = 0.00127752 + +Inner cycle number 9: +Max det_pot = 0.001155899 + +Inner cycle number 10: +Max det_pot = 0.001045326 + +Inner cycle number 11: +Max det_pot = 0.000944896 + +Inner cycle number 12: +Max det_pot = 0.0008537576 + +Inner cycle number 13: +Max det_pot = 0.0007711172 + +Inner cycle number 14: +Max det_pot = 0.0006962365 + +Inner cycle number 15: +Max det_pot = 0.0006284314 + +Inner cycle number 16: +Max det_pot = 0.0005670696 + +Inner cycle number 17: +Max det_pot = 0.0005115686 + +Inner cycle number 18: +Max det_pot = 0.0004613932 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007326604 +1 -0.0007561933 +2 -0.0007810012 +3 -0.000813495 +4 -0.0008419985 +5 -0.0008800134 +6 -0.0009082869 +7 -0.0008601332 +8 -0.0008644363 +9 -0.0008399937 +10 -0.0006066454 +11 -0.0005808926 +12 -0.0005083657 +13 -0.0001683792 +14 -0.0001524331 +15 -3.807633e-05 +16 0.000436671 +17 0.0005124388 +18 0.0007859102 +19 0.001628691 +20 0.001917124 +21 0.002564231 +22 0.004186895 +23 0.005003109 +24 0.006509926 +25 0.009800285 +26 0.01213956 +27 0.01580529 +28 0.02264135 +29 0.02716537 +30 0.03328977 +31 0.04229565 +32 0.03626095 +33 0.02876051 +34 0.01465376 +35 -0.1061699 +36 -0.3145907 +37 -0.1916218 +38 -0.0479912 +39 -0.03394682 +40 -0.01990245 +41 -0.005938892 +42 -0.002104267 +43 0.001730359 +44 0.0006359874 +45 0.00126023 +46 0.001884473 +47 0.0007857631 +48 -0.0001046232 +49 -0.0009950094 +50 -0.0005007946 +51 -0.001459687 +52 -0.002418579 +53 -0.0008089687 +54 -0.001915696 +55 -0.003022424 +56 -0.001496834 +57 -0.003475146 +58 -0.005453458 +59 -0.003776081 +Maximum potential change = 0.002240462 +Maximum charge distribution change = 0.002527557 + +Current early stop count is: 0 + +Starting outer iteration number: 125 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998537 +2 3.999134 +3 0 +4 3.998915 +5 3.99873 +6 0 +7 3.999246 +8 3.997829 +9 0 +10 4.000295 +11 3.996078 +12 0 +13 4.000344 +14 3.994073 +15 0 +16 4.000055 +17 3.991413 +18 0 +19 4.000032 +20 3.986981 +21 0 +22 4.000488 +23 3.979131 +24 0 +25 4.000509 +26 3.965834 +27 0 +28 4.001389 +29 3.938606 +30 0 +31 4.004595 +32 3.84583 +33 0 +34 4.006409 +35 3.145 +36 0 +37 33.39322 +38 14.88374 +39 28.71249 +40 0 +41 13.97429 +42 28.49172 +43 0 +44 13.79418 +45 28.42167 +46 0 +47 13.79013 +48 28.41236 +49 0 +50 13.82073 +51 28.42499 +52 0 +53 13.828 +54 28.42437 +55 0 +56 13.83907 +57 28.43349 +58 0 +59 13.84747 +60 28.45438 + +Charge difference profile (A^-1): +1 0.0003109145 +2 -0.0003352901 +3 0 +4 -5.806803e-05 +5 5.532568e-05 +6 0 +7 -0.000397136 +8 0.0009701185 +9 0 +10 -0.001438089 +11 0.002707328 +12 0 +13 -0.001495269 +14 0.004725842 +15 0 +16 -0.001198329 +17 0.007372243 +18 0 +19 -0.001183245 +20 0.01181795 +21 0 +22 -0.00163101 +23 0.01965375 +24 0 +25 -0.00166088 +26 0.03296496 +27 0 +28 -0.0025314 +29 0.06017843 +30 0 +31 -0.005746471 +32 0.152969 +33 0 +34 -0.00755228 +35 0.8537847 +36 0 +37 -4.97065 +38 -1.067436 +39 -0.2870971 +40 0 +41 -0.1639404 +42 -0.06914629 +43 0 +44 0.02211893 +45 0.003722594 +46 0 +47 0.02021984 +48 0.01021223 +49 0 +50 -0.004425189 +51 0.0004018463 +52 0 +53 -0.01765371 +54 -0.001802729 +55 0 +56 -0.02276719 +57 -0.008096689 +58 0 +59 -0.03712444 +60 -0.03180667 + + +Inner cycle number 1: +Max det_pot = 0.004479773 + +Inner cycle number 2: +Max det_pot = 0.002290966 + +Inner cycle number 3: +Max det_pot = 0.002081602 + +Inner cycle number 4: +Max det_pot = 0.001889746 + +Inner cycle number 5: +Max det_pot = 0.001714204 + +Inner cycle number 6: +Max det_pot = 0.001553832 + +Inner cycle number 7: +Max det_pot = 0.001407523 + +Inner cycle number 8: +Max det_pot = 0.001274215 + +Inner cycle number 9: +Max det_pot = 0.001152892 + +Inner cycle number 10: +Max det_pot = 0.001042594 + +Inner cycle number 11: +Max det_pot = 0.0009424155 + +Inner cycle number 12: +Max det_pot = 0.0008515076 + +Inner cycle number 13: +Max det_pot = 0.0007690778 + +Inner cycle number 14: +Max det_pot = 0.0006943893 + +Inner cycle number 15: +Max det_pot = 0.0006267592 + +Inner cycle number 16: +Max det_pot = 0.0005655568 + +Inner cycle number 17: +Max det_pot = 0.0005102007 + +Inner cycle number 18: +Max det_pot = 0.0004601568 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007336079 +1 -0.000757796 +2 -0.0007818126 +3 -0.0008136642 +4 -0.0008421228 +5 -0.0008789851 +6 -0.0009063142 +7 -0.0008578926 +8 -0.0008614323 +9 -0.0008365441 +10 -0.0006032278 +11 -0.0005759155 +12 -0.0005018962 +13 -0.0001606747 +14 -0.0001419107 +15 -2.450853e-05 +16 0.0004536018 +17 0.0005335306 +18 0.000811564 +19 0.001659872 +20 0.00195544 +21 0.002610608 +22 0.004244387 +23 0.005077077 +24 0.006602248 +25 0.009915359 +26 0.01228076 +27 0.01597047 +28 0.02282259 +29 0.02733167 +30 0.03341649 +31 0.04232291 +32 0.03608419 +33 0.02833221 +34 0.01389242 +35 -0.1073897 +36 -0.3166014 +37 -0.1929294 +38 -0.04856165 +39 -0.03434625 +40 -0.02013085 +41 -0.00601534 +42 -0.00214171 +43 0.001731919 +44 0.0006434471 +45 0.001272969 +46 0.00190249 +47 0.0007933323 +48 -9.984505e-05 +49 -0.0009930224 +50 -0.0005046788 +51 -0.00146636 +52 -0.002428042 +53 -0.0008180062 +54 -0.001928322 +55 -0.003038638 +56 -0.001512422 +57 -0.003498037 +58 -0.005483652 +59 -0.0038073 +Maximum potential change = 0.002234736 +Maximum charge distribution change = 0.001648104 + +Current early stop count is: 0 + +Starting outer iteration number: 126 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998538 +2 3.999154 +3 0 +4 3.998916 +5 3.998752 +6 0 +7 3.999246 +8 3.997853 +9 0 +10 4.000296 +11 3.996103 +12 0 +13 4.000344 +14 3.994098 +15 0 +16 4.000057 +17 3.991437 +18 0 +19 4.000034 +20 3.98701 +21 0 +22 4.000493 +23 3.979165 +24 0 +25 4.000526 +26 3.965883 +27 0 +28 4.001437 +29 3.938665 +30 0 +31 4.004681 +32 3.845873 +33 0 +34 4.006447 +35 3.144569 +36 0 +37 33.39211 +38 14.88227 +39 28.71306 +40 0 +41 13.97493 +42 28.49201 +43 0 +44 13.79421 +45 28.42167 +46 0 +47 13.79003 +48 28.41234 +49 0 +50 13.82064 +51 28.42496 +52 0 +53 13.82795 +54 28.42437 +55 0 +56 13.83905 +57 28.43349 +58 0 +59 13.84744 +60 28.45436 + +Charge difference profile (A^-1): +1 0.0003106211 +2 -0.0003557342 +3 0 +4 -5.848587e-05 +5 3.265971e-05 +6 0 +7 -0.0003978262 +8 0.0009457841 +9 0 +10 -0.001438698 +11 0.002681537 +12 0 +13 -0.001495961 +14 0.004700177 +15 0 +16 -0.001199521 +17 0.007348096 +18 0 +19 -0.001185595 +20 0.01178835 +21 0 +22 -0.001636345 +23 0.01961962 +24 0 +25 -0.001677991 +26 0.03291576 +27 0 +28 -0.002580043 +29 0.06011972 +30 0 +31 -0.005832354 +32 0.1529253 +33 0 +34 -0.007590019 +35 0.8542155 +36 0 +37 -4.969538 +38 -1.065973 +39 -0.2876713 +40 0 +41 -0.1645844 +42 -0.06944464 +43 0 +44 0.02209258 +45 0.003715372 +46 0 +47 0.02031584 +48 0.01023084 +49 0 +50 -0.004340717 +51 0.0004274315 +52 0 +53 -0.0176036 +54 -0.00179641 +55 0 +56 -0.02274783 +57 -0.008097146 +58 0 +59 -0.03709047 +60 -0.03178635 + + +Inner cycle number 1: +Max det_pot = 0.004529258 + +Inner cycle number 2: +Max det_pot = 0.002285307 + +Inner cycle number 3: +Max det_pot = 0.002076411 + +Inner cycle number 4: +Max det_pot = 0.001884993 + +Inner cycle number 5: +Max det_pot = 0.001709858 + +Inner cycle number 6: +Max det_pot = 0.001549865 + +Inner cycle number 7: +Max det_pot = 0.001403907 + +Inner cycle number 8: +Max det_pot = 0.001270922 + +Inner cycle number 9: +Max det_pot = 0.001149897 + +Inner cycle number 10: +Max det_pot = 0.001039872 + +Inner cycle number 11: +Max det_pot = 0.0009399449 + +Inner cycle number 12: +Max det_pot = 0.0008492666 + +Inner cycle number 13: +Max det_pot = 0.0007670466 + +Inner cycle number 14: +Max det_pot = 0.0006925495 + +Inner cycle number 15: +Max det_pot = 0.0006250939 + +Inner cycle number 16: +Max det_pot = 0.0005640502 + +Inner cycle number 17: +Max det_pot = 0.0005088384 + +Inner cycle number 18: +Max det_pot = 0.0004589255 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007346255 +1 -0.00075943 +2 -0.0007826443 +3 -0.00081387 +4 -0.000842301 +5 -0.0008779851 +6 -0.0009043862 +7 -0.00085574 +8 -0.0008584675 +9 -0.0008331272 +10 -0.0005998565 +11 -0.0005709513 +12 -0.0004954469 +13 -0.0001530143 +14 -0.0001313738 +15 -1.09346e-05 +16 0.0004704642 +17 0.0005546519 +18 0.0008372521 +19 0.001691 +20 0.001993843 +21 0.00265712 +22 0.004301973 +23 0.005151225 +24 0.006694707 +25 0.01003035 +26 0.01242168 +27 0.01613487 +28 0.02300209 +29 0.02749527 +30 0.0335393 +31 0.042345 +32 0.03590223 +33 0.027899 +34 0.01312761 +35 -0.1086098 +36 -0.3186069 +37 -0.1942349 +38 -0.04913412 +39 -0.03474719 +40 -0.02036027 +41 -0.006092315 +42 -0.002179536 +43 0.001733242 +44 0.0006508987 +45 0.00128572 +46 0.001920542 +47 0.0008009359 +48 -9.500405e-05 +49 -0.000990944 +50 -0.0005085369 +51 -0.001472981 +52 -0.002437425 +53 -0.0008270512 +54 -0.001940931 +55 -0.003054811 +56 -0.001528033 +57 -0.003520903 +58 -0.005513773 +59 -0.0038385 +Maximum potential change = 0.002229032 +Maximum charge distribution change = 0.001624932 + +Current early stop count is: 0 + +Starting outer iteration number: 127 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998538 +2 3.999176 +3 0 +4 3.998916 +5 3.998777 +6 0 +7 3.999247 +8 3.997881 +9 0 +10 4.000297 +11 3.996132 +12 0 +13 4.000345 +14 3.994128 +15 0 +16 4.000058 +17 3.991466 +18 0 +19 4.000037 +20 3.987045 +21 0 +22 4.000499 +23 3.979205 +24 0 +25 4.000544 +26 3.965939 +27 0 +28 4.001487 +29 3.938731 +30 0 +31 4.004767 +32 3.845925 +33 0 +34 4.006485 +35 3.144147 +36 0 +37 33.39132 +38 14.88106 +39 28.71373 +40 0 +41 13.97563 +42 28.49233 +43 0 +44 13.79433 +45 28.4217 +46 0 +47 13.79005 +48 28.41234 +49 0 +50 13.82068 +51 28.42496 +52 0 +53 13.82803 +54 28.42438 +55 0 +56 13.83916 +57 28.43351 +58 0 +59 13.84754 +60 28.45436 + +Charge difference profile (A^-1): +1 0.0003101178 +2 -0.0003777368 +3 0 +4 -5.917266e-05 +5 7.405005e-06 +6 0 +7 -0.0003988287 +8 0.0009181231 +9 0 +10 -0.001439607 +11 0.002652861 +12 0 +13 -0.001496989 +14 0.00467112 +15 0 +16 -0.001201145 +17 0.007319334 +18 0 +19 -0.001188448 +20 0.01175318 +21 0 +22 -0.001642246 +23 0.01958031 +24 0 +25 -0.001695835 +26 0.03286009 +27 0 +28 -0.002629569 +29 0.06005359 +30 0 +31 -0.005918586 +32 0.1528739 +33 0 +34 -0.00762773 +35 0.8546375 +36 0 +37 -4.968746 +38 -1.064763 +39 -0.2883428 +40 0 +41 -0.165285 +42 -0.06976398 +43 0 +44 0.02197029 +45 0.003684865 +46 0 +47 0.02029535 +48 0.01023234 +49 0 +50 -0.004378871 +51 0.0004314305 +52 0 +53 -0.01767922 +54 -0.001811659 +55 0 +56 -0.02286173 +57 -0.008120891 +58 0 +59 -0.03718922 +60 -0.03178779 + + +Inner cycle number 1: +Max det_pot = 0.004578114 + +Inner cycle number 2: +Max det_pot = 0.002279878 + +Inner cycle number 3: +Max det_pot = 0.002071431 + +Inner cycle number 4: +Max det_pot = 0.001880433 + +Inner cycle number 5: +Max det_pot = 0.001705689 + +Inner cycle number 6: +Max det_pot = 0.001546059 + +Inner cycle number 7: +Max det_pot = 0.001400438 + +Inner cycle number 8: +Max det_pot = 0.001267763 + +Inner cycle number 9: +Max det_pot = 0.001147024 + +Inner cycle number 10: +Max det_pot = 0.001037262 + +Inner cycle number 11: +Max det_pot = 0.000937575 + +Inner cycle number 12: +Max det_pot = 0.000847117 + +Inner cycle number 13: +Max det_pot = 0.0007650984 + +Inner cycle number 14: +Max det_pot = 0.0006907849 + +Inner cycle number 15: +Max det_pot = 0.0006234966 + +Inner cycle number 16: +Max det_pot = 0.0005626051 + +Inner cycle number 17: +Max det_pot = 0.0005075318 + +Inner cycle number 18: +Max det_pot = 0.0004577446 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007357116 +1 -0.0007611051 +2 -0.0007834996 +3 -0.000814115 +4 -0.0008425449 +5 -0.0008770186 +6 -0.0009025072 +7 -0.0008536885 +8 -0.0008555472 +9 -0.0008297469 +10 -0.0005965444 +11 -0.0005660053 +12 -0.0004890215 +13 -0.0001454119 +14 -0.0001208304 +15 2.638336e-06 +16 0.0004872421 +17 0.0005757923 +18 0.0008629652 +19 0.001722056 +20 0.002032321 +21 0.002703759 +22 0.004359633 +23 0.005225537 +24 0.006787288 +25 0.01014523 +26 0.01256229 +27 0.01629848 +28 0.0231798 +29 0.02765614 +30 0.0336582 +31 0.04236195 +32 0.0357151 +33 0.02746096 +34 0.01235935 +35 -0.1098304 +36 -0.3206076 +37 -0.1955388 +38 -0.04970866 +39 -0.03514971 +40 -0.02059076 +41 -0.006169835 +42 -0.002217825 +43 0.001734186 +44 0.0006583239 +45 0.00129839 +46 0.001938456 +47 0.0008085604 +48 -9.01975e-05 +49 -0.0009889555 +50 -0.0005123853 +51 -0.001479649 +52 -0.002446913 +53 -0.0008361199 +54 -0.001953629 +55 -0.003071138 +56 -0.001543686 +57 -0.00354385 +58 -0.005544015 +59 -0.003869697 +Maximum potential change = 0.00222356 +Maximum charge distribution change = 0.001344741 + +Current early stop count is: 0 + +Starting outer iteration number: 128 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998539 +2 3.999204 +3 0 +4 3.998917 +5 3.998809 +6 0 +7 3.999248 +8 3.997916 +9 0 +10 4.000298 +11 3.996168 +12 0 +13 4.000347 +14 3.994164 +15 0 +16 4.00006 +17 3.991504 +18 0 +19 4.00004 +20 3.987091 +21 0 +22 4.000506 +23 3.979254 +24 0 +25 4.000563 +26 3.966006 +27 0 +28 4.001537 +29 3.938811 +30 0 +31 4.004854 +32 3.84599 +33 0 +34 4.006522 +35 3.14374 +36 0 +37 33.39123 +38 14.88036 +39 28.71461 +40 0 +41 13.97649 +42 28.4927 +43 0 +44 13.79469 +45 28.42179 +46 0 +47 13.79035 +48 28.41238 +49 0 +50 13.82097 +51 28.425 +52 0 +53 13.82833 +54 28.42444 +55 0 +56 13.83944 +57 28.43356 +58 0 +59 13.84774 +60 28.45438 + +Charge difference profile (A^-1): +1 0.0003094894 +2 -0.0004050077 +3 0 +4 -6.004218e-05 +5 -2.458728e-05 +6 0 +7 -0.000400061 +8 0.0008827213 +9 0 +10 -0.001440732 +11 0.002617179 +12 0 +13 -0.001498272 +14 0.004634287 +15 0 +16 -0.001203122 +17 0.007280947 +18 0 +19 -0.001191726 +20 0.01170726 +21 0 +22 -0.001648643 +23 0.01953101 +24 0 +25 -0.001714343 +26 0.03279291 +27 0 +28 -0.002679928 +29 0.05997398 +30 0 +31 -0.006005131 +32 0.1528084 +33 0 +34 -0.007665367 +35 0.8550448 +36 0 +37 -4.968655 +38 -1.064059 +39 -0.2892211 +40 0 +41 -0.1661389 +42 -0.07013493 +43 0 +44 0.02161324 +45 0.003600609 +46 0 +47 0.02000043 +48 0.01019119 +49 0 +50 -0.004673744 +51 0.0003883103 +52 0 +53 -0.01798258 +54 -0.00186743 +55 0 +56 -0.02314312 +57 -0.008173461 +58 0 +59 -0.03739537 +60 -0.03180863 + + +Inner cycle number 1: +Max det_pot = 0.004626391 + +Inner cycle number 2: +Max det_pot = 0.002274916 + +Inner cycle number 3: +Max det_pot = 0.00206688 + +Inner cycle number 4: +Max det_pot = 0.001876266 + +Inner cycle number 5: +Max det_pot = 0.001701881 + +Inner cycle number 6: +Max det_pot = 0.001542583 + +Inner cycle number 7: +Max det_pot = 0.001397268 + +Inner cycle number 8: +Max det_pot = 0.001264877 + +Inner cycle number 9: +Max det_pot = 0.001144399 + +Inner cycle number 10: +Max det_pot = 0.001034877 + +Inner cycle number 11: +Max det_pot = 0.0009354102 + +Inner cycle number 12: +Max det_pot = 0.0008451535 + +Inner cycle number 13: +Max det_pot = 0.0007633187 + +Inner cycle number 14: +Max det_pot = 0.000689173 + +Inner cycle number 15: +Max det_pot = 0.0006220376 + +Inner cycle number 16: +Max det_pot = 0.0005612852 + +Inner cycle number 17: +Max det_pot = 0.0005063383 + +Inner cycle number 18: +Max det_pot = 0.0004566659 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007368674 +1 -0.0007628466 +2 -0.0007843845 +3 -0.0008144028 +4 -0.0008428838 +5 -0.0008760933 +6 -0.0009006828 +7 -0.0008517698 +8 -0.0008526794 +9 -0.0008264083 +10 -0.0005933218 +11 -0.0005610851 +12 -0.0004826254 +13 -0.0001378998 +14 -0.0001102907 +15 1.620159e-05 +16 0.0005038983 +17 0.0005969384 +18 0.0008886926 +19 0.001753 +20 0.002070862 +21 0.002750512 +22 0.004417324 +23 0.005299996 +24 0.006879973 +25 0.01025995 +26 0.01270255 +27 0.01646125 +28 0.02335567 +29 0.02781427 +30 0.03377319 +31 0.04237374 +32 0.03552284 +33 0.02701813 +34 0.01158763 +35 -0.1110514 +36 -0.3226038 +37 -0.1968416 +38 -0.05028541 +39 -0.03555399 +40 -0.02082257 +41 -0.00624794 +42 -0.002256768 +43 0.001734405 +44 0.0006656809 +45 0.001310754 +46 0.001955827 +47 0.0008161724 +48 -8.562956e-05 +49 -0.0009874316 +50 -0.0005162604 +51 -0.001486549 +52 -0.002456837 +53 -0.0008452432 +54 -0.001966549 +55 -0.003087854 +56 -0.001559401 +57 -0.00356696 +58 -0.00557452 +59 -0.003900905 +Maximum potential change = 0.00221856 +Maximum charge distribution change = 0.0009758395 + +Current early stop count is: 0 + +Starting outer iteration number: 129 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998539 +2 3.999239 +3 0 +4 3.998918 +5 3.998851 +6 0 +7 3.999249 +8 3.997962 +9 0 +10 4.000299 +11 3.996213 +12 0 +13 4.000348 +14 3.994212 +15 0 +16 4.000062 +17 3.991556 +18 0 +19 4.000043 +20 3.987152 +21 0 +22 4.000512 +23 3.979317 +24 0 +25 4.000581 +26 3.966088 +27 0 +28 4.001587 +29 3.938908 +30 0 +31 4.004939 +32 3.846075 +33 0 +34 4.006559 +35 3.143352 +36 0 +37 33.38993 +38 14.87874 +39 28.71509 +40 0 +41 13.97708 +42 28.49299 +43 0 +44 13.79467 +45 28.42179 +46 0 +47 13.79021 +48 28.41236 +49 0 +50 13.82088 +51 28.42498 +52 0 +53 13.82827 +54 28.42443 +55 0 +56 13.83939 +57 28.43356 +58 0 +59 13.84764 +60 28.45435 + +Charge difference profile (A^-1): +1 0.0003091134 +2 -0.0004402264 +3 0 +4 -6.057799e-05 +5 -6.634549e-05 +6 0 +7 -0.0004008777 +8 0.0008363326 +9 0 +10 -0.001441529 +11 0.002571501 +12 0 +13 -0.001499167 +14 0.004586466 +15 0 +16 -0.001204571 +17 0.007229178 +18 0 +19 -0.001194441 +20 0.01164669 +21 0 +22 -0.001654608 +23 0.01946814 +24 0 +25 -0.001732461 +26 0.03271052 +27 0 +28 -0.00272963 +29 0.05987638 +30 0 +31 -0.006090255 +32 0.152724 +33 0 +34 -0.007701569 +35 0.8554329 +36 0 +37 -4.967362 +38 -1.062442 +39 -0.2897061 +40 0 +41 -0.1667297 +42 -0.07041989 +43 0 +44 0.02163383 +45 0.003601369 +46 0 +47 0.02014181 +48 0.01021376 +49 0 +50 -0.004574436 +51 0.0004124823 +52 0 +53 -0.01792595 +54 -0.00185961 +55 0 +56 -0.02308528 +57 -0.008166435 +58 0 +59 -0.03728805 +60 -0.03177529 + + +Inner cycle number 1: +Max det_pot = 0.00467406 + +Inner cycle number 2: +Max det_pot = 0.00226923 + +Inner cycle number 3: +Max det_pot = 0.002061664 + +Inner cycle number 4: +Max det_pot = 0.001871491 + +Inner cycle number 5: +Max det_pot = 0.001697516 + +Inner cycle number 6: +Max det_pot = 0.001538598 + +Inner cycle number 7: +Max det_pot = 0.001393636 + +Inner cycle number 8: +Max det_pot = 0.00126157 + +Inner cycle number 9: +Max det_pot = 0.001141391 + +Inner cycle number 10: +Max det_pot = 0.001032145 + +Inner cycle number 11: +Max det_pot = 0.0009329297 + +Inner cycle number 12: +Max det_pot = 0.0008429037 + +Inner cycle number 13: +Max det_pot = 0.0007612797 + +Inner cycle number 14: +Max det_pot = 0.0006873262 + +Inner cycle number 15: +Max det_pot = 0.0006203659 + +Inner cycle number 16: +Max det_pot = 0.0005597729 + +Inner cycle number 17: +Max det_pot = 0.0005049709 + +Inner cycle number 18: +Max det_pot = 0.0004554301 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007380955 +1 -0.0007646891 +2 -0.000785307 +3 -0.0008147366 +4 -0.0008433573 +5 -0.0008752193 +6 -0.0008989171 +7 -0.0008500268 +8 -0.0008498747 +9 -0.0008231156 +10 -0.0005902292 +11 -0.0005562009 +12 -0.0004762628 +13 -0.0001305216 +14 -9.976771e-05 +15 2.974885e-05 +16 0.0005203822 +17 0.0006180744 +18 0.0009144263 +19 0.001783779 +20 0.002109448 +21 0.002797371 +22 0.004474995 +23 0.005374581 +24 0.006972747 +25 0.01037443 +26 0.01284242 +27 0.01662315 +28 0.02352962 +29 0.02796961 +30 0.03388426 +31 0.04238034 +32 0.03532548 +33 0.02657059 +34 0.01081245 +35 -0.1122728 +36 -0.3245948 +37 -0.198142 +38 -0.05086405 +39 -0.03595966 +40 -0.02105527 +41 -0.006326562 +42 -0.00229602 +43 0.001734521 +44 0.0006730386 +45 0.001323207 +46 0.001973376 +47 0.0008238246 +48 -8.094934e-05 +49 -0.0009857233 +50 -0.0005201064 +51 -0.001493356 +52 -0.002466606 +53 -0.0008543687 +54 -0.00197939 +55 -0.003104411 +56 -0.001575129 +57 -0.00358996 +58 -0.00560479 +59 -0.003932082 +Maximum potential change = 0.002212832 +Maximum charge distribution change = 0.00179653 + +Current early stop count is: 0 + +Starting outer iteration number: 130 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99854 +2 3.999283 +3 0 +4 3.998919 +5 3.998904 +6 0 +7 3.999251 +8 3.998021 +9 0 +10 4.0003 +11 3.99627 +12 0 +13 4.000349 +14 3.994272 +15 0 +16 4.000064 +17 3.991623 +18 0 +19 4.000047 +20 3.987229 +21 0 +22 4.000519 +23 3.979395 +24 0 +25 4.000601 +26 3.966187 +27 0 +28 4.001639 +29 3.939027 +30 0 +31 4.005026 +32 3.846181 +33 0 +34 4.006596 +35 3.142985 +36 0 +37 33.39461 +38 14.88039 +39 28.71708 +40 0 +41 13.97819 +42 28.49352 +43 0 +44 13.79474 +45 28.42181 +46 0 +47 13.78991 +48 28.41231 +49 0 +50 13.82025 +51 28.42485 +52 0 +53 13.82753 +54 28.42431 +55 0 +56 13.83868 +57 28.43344 +58 0 +59 13.84702 +60 28.45423 + +Charge difference profile (A^-1): +1 0.00030836 +2 -0.0004845283 +3 0 +4 -6.167782e-05 +5 -0.0001192044 +6 0 +7 -0.0004024335 +8 0.000777486 +9 0 +10 -0.001442961 +11 0.002514526 +12 0 +13 -0.001500832 +14 0.004526219 +15 0 +16 -0.001207107 +17 0.007162222 +18 0 +19 -0.001198421 +20 0.01156959 +21 0 +22 -0.0016619 +23 0.01939005 +24 0 +25 -0.00175217 +26 0.03261118 +27 0 +28 -0.002781559 +29 0.05975788 +30 0 +31 -0.006177373 +32 0.1526175 +33 0 +34 -0.007738982 +35 0.8557995 +36 0 +37 -4.972042 +38 -1.064089 +39 -0.2916927 +40 0 +41 -0.1678455 +42 -0.07094763 +43 0 +44 0.02156554 +45 0.003580429 +46 0 +47 0.02043527 +48 0.01026289 +49 0 +50 -0.003943991 +51 0.0005396618 +52 0 +53 -0.01718419 +54 -0.001739429 +55 0 +56 -0.02238194 +57 -0.008048742 +58 0 +59 -0.03667443 +60 -0.03166413 + + +Inner cycle number 1: +Max det_pot = 0.004721377 + +Inner cycle number 2: +Max det_pot = 0.002267307 + +Inner cycle number 3: +Max det_pot = 0.002059901 + +Inner cycle number 4: +Max det_pot = 0.001869876 + +Inner cycle number 5: +Max det_pot = 0.00169604 + +Inner cycle number 6: +Max det_pot = 0.001537252 + +Inner cycle number 7: +Max det_pot = 0.001392409 + +Inner cycle number 8: +Max det_pot = 0.001260452 + +Inner cycle number 9: +Max det_pot = 0.001140375 + +Inner cycle number 10: +Max det_pot = 0.001031221 + +Inner cycle number 11: +Max det_pot = 0.0009320915 + +Inner cycle number 12: +Max det_pot = 0.0008421434 + +Inner cycle number 13: +Max det_pot = 0.0007605906 + +Inner cycle number 14: +Max det_pot = 0.0006867022 + +Inner cycle number 15: +Max det_pot = 0.0006198011 + +Inner cycle number 16: +Max det_pot = 0.000559262 + +Inner cycle number 17: +Max det_pot = 0.0005045089 + +Inner cycle number 18: +Max det_pot = 0.0004550126 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007394059 +1 -0.0007666695 +2 -0.0007862782 +3 -0.0008151273 +4 -0.000844008 +5 -0.0008744102 +6 -0.000897224 +7 -0.0008485059 +8 -0.0008471473 +9 -0.0008198816 +10 -0.0005873098 +11 -0.0005513665 +12 -0.0004699473 +13 -0.0001233241 +14 -8.92782e-05 +15 4.326111e-05 +16 0.0005366387 +17 0.0006391796 +18 0.0009401443 +19 0.001814333 +20 0.002148059 +21 0.002844314 +22 0.004532587 +23 0.005449268 +24 0.007065581 +25 0.01048861 +26 0.01298187 +27 0.01678414 +28 0.02370156 +29 0.02812214 +30 0.03399139 +31 0.04238171 +32 0.03512305 +33 0.02611834 +34 0.01003368 +35 -0.1134959 +36 -0.3265844 +37 -0.1994448 +38 -0.05144573 +39 -0.03636771 +40 -0.02128969 +41 -0.006405891 +42 -0.002335777 +43 0.001734338 +44 0.0006803739 +45 0.001335821 +46 0.001991268 +47 0.0008315349 +48 -7.577091e-05 +49 -0.0009830767 +50 -0.0005238456 +51 -0.001499534 +52 -0.002475223 +53 -0.0008634107 +54 -0.001991641 +55 -0.003119871 +56 -0.001590787 +57 -0.003612443 +58 -0.005634099 +59 -0.003963166 +Maximum potential change = 0.002210896 +Maximum charge distribution change = 0.005200305 + +Current early stop count is: 0 + +Starting outer iteration number: 131 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99854 +2 3.999336 +3 0 +4 3.998919 +5 3.998968 +6 0 +7 3.999252 +8 3.998092 +9 0 +10 4.000301 +11 3.996338 +12 0 +13 4.00035 +14 3.994345 +15 0 +16 4.000066 +17 3.991705 +18 0 +19 4.000049 +20 3.987322 +21 0 +22 4.000525 +23 3.979488 +24 0 +25 4.000619 +26 3.966303 +27 0 +28 4.001688 +29 3.939166 +30 0 +31 4.005109 +32 3.84631 +33 0 +34 4.006631 +35 3.14264 +36 0 +37 33.3879 +38 14.87623 +39 28.71634 +40 0 +41 13.97896 +42 28.4937 +43 0 +44 13.79513 +45 28.42185 +46 0 +47 13.79015 +48 28.41232 +49 0 +50 13.82011 +51 28.42478 +52 0 +53 13.82724 +54 28.42427 +55 0 +56 13.83849 +57 28.43342 +58 0 +59 13.84699 +60 28.45423 + +Charge difference profile (A^-1): +1 0.0003079725 +2 -0.000537452 +3 0 +4 -6.220751e-05 +5 -0.0001827502 +6 0 +7 -0.0004031651 +8 0.0007065467 +9 0 +10 -0.001443783 +11 0.002446678 +12 0 +13 -0.001501701 +14 0.004453926 +15 0 +16 -0.001208412 +17 0.007080317 +18 0 +19 -0.001200998 +20 0.01147619 +21 0 +22 -0.001667891 +23 0.01929705 +24 0 +25 -0.001770497 +26 0.03249517 +27 0 +28 -0.002831075 +29 0.05961862 +30 0 +31 -0.00626089 +32 0.152489 +33 0 +34 -0.007773526 +35 0.8561447 +36 0 +37 -4.965331 +38 -1.059926 +39 -0.2909484 +40 0 +41 -0.168609 +42 -0.07112869 +43 0 +44 0.0211665 +45 0.003539461 +46 0 +47 0.02019767 +48 0.01024853 +49 0 +50 -0.003812081 +51 0.0006093351 +52 0 +53 -0.0168894 +54 -0.001703692 +55 0 +56 -0.02218656 +57 -0.008029438 +58 0 +59 -0.0366433 +60 -0.03166274 + + +Inner cycle number 1: +Max det_pot = 0.004768081 + +Inner cycle number 2: +Max det_pot = 0.002258287 + +Inner cycle number 3: +Max det_pot = 0.002051629 + +Inner cycle number 4: +Max det_pot = 0.001862304 + +Inner cycle number 5: +Max det_pot = 0.001689118 + +Inner cycle number 6: +Max det_pot = 0.001530934 + +Inner cycle number 7: +Max det_pot = 0.001386649 + +Inner cycle number 8: +Max det_pot = 0.001255209 + +Inner cycle number 9: +Max det_pot = 0.001135606 + +Inner cycle number 10: +Max det_pot = 0.001026889 + +Inner cycle number 11: +Max det_pot = 0.0009281588 + +Inner cycle number 12: +Max det_pot = 0.0008385765 + +Inner cycle number 13: +Max det_pot = 0.0007573579 + +Inner cycle number 14: +Max det_pot = 0.0006837744 + +Inner cycle number 15: +Max det_pot = 0.000617151 + +Inner cycle number 16: +Max det_pot = 0.0005568646 + +Inner cycle number 17: +Max det_pot = 0.0005023412 + +Inner cycle number 18: +Max det_pot = 0.0004530535 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007408057 +1 -0.0007688198 +2 -0.0007873101 +3 -0.0008155803 +4 -0.000844873 +5 -0.0008736804 +6 -0.0008956092 +7 -0.0008472476 +8 -0.0008445127 +9 -0.0008167126 +10 -0.0005846013 +11 -0.0005465962 +12 -0.0004636844 +13 -0.0001163483 +14 -7.883937e-05 +15 5.673199e-05 +16 0.0005526182 +17 0.0006602331 +18 0.0009658393 +19 0.001844611 +20 0.002186671 +21 0.002891332 +22 0.004590048 +23 0.00552403 +24 0.007158462 +25 0.01060242 +26 0.01312086 +27 0.01694419 +28 0.0238714 +29 0.02827182 +30 0.03409458 +31 0.04237781 +32 0.03491557 +33 0.02566147 +34 0.009251442 +35 -0.1147179 +36 -0.3285651 +37 -0.2007412 +38 -0.05202827 +39 -0.03677675 +40 -0.02152522 +41 -0.006485653 +42 -0.002376145 +43 0.001733363 +44 0.0006876698 +45 0.001348164 +46 0.002008658 +47 0.0008392507 +48 -7.054783e-05 +49 -0.0009803464 +50 -0.0005275299 +51 -0.001505509 +52 -0.002483489 +53 -0.0008724412 +54 -0.002003782 +55 -0.003135122 +56 -0.001606458 +57 -0.003634941 +58 -0.005663425 +59 -0.003994246 +Maximum potential change = 0.002201811 +Maximum charge distribution change = 0.007456488 + +Current early stop count is: 0 + +Starting outer iteration number: 132 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998541 +2 3.999396 +3 0 +4 3.99892 +5 3.99904 +6 0 +7 3.999253 +8 3.998173 +9 0 +10 4.000302 +11 3.996415 +12 0 +13 4.000352 +14 3.994427 +15 0 +16 4.000068 +17 3.9918 +18 0 +19 4.000053 +20 3.98743 +21 0 +22 4.000532 +23 3.979594 +24 0 +25 4.000639 +26 3.966434 +27 0 +28 4.00174 +29 3.939325 +30 0 +31 4.005194 +32 3.846459 +33 0 +34 4.006666 +35 3.142315 +36 0 +37 33.38586 +38 14.87419 +39 28.71662 +40 0 +41 13.97919 +42 28.49391 +43 0 +44 13.79494 +45 28.42184 +46 0 +47 13.78999 +48 28.4123 +49 0 +50 13.82034 +51 28.42483 +52 0 +53 13.82766 +54 28.42433 +55 0 +56 13.83883 +57 28.43347 +58 0 +59 13.84714 +60 28.45423 + +Charge difference profile (A^-1): +1 0.0003072146 +2 -0.000597297 +3 0 +4 -6.327625e-05 +5 -0.0002552247 +6 0 +7 -0.0004045869 +8 0.0006252813 +9 0 +10 -0.001445214 +11 0.002369695 +12 0 +13 -0.001503294 +14 0.004371355 +15 0 +16 -0.001210711 +17 0.006985259 +18 0 +19 -0.001204724 +20 0.01136829 +21 0 +22 -0.0016751 +23 0.0191909 +24 0 +25 -0.001790283 +26 0.03236422 +27 0 +28 -0.002882577 +29 0.05946013 +30 0 +31 -0.006346117 +32 0.1523399 +33 0 +34 -0.007809097 +35 0.8564704 +36 0 +37 -4.963294 +38 -1.057887 +39 -0.2912312 +40 0 +41 -0.1688454 +42 -0.07133662 +43 0 +44 0.02135961 +45 0.003549514 +46 0 +47 0.02036099 +48 0.01026696 +49 0 +50 -0.004041771 +51 0.0005583533 +52 0 +53 -0.0173102 +54 -0.001763977 +55 0 +56 -0.02253117 +57 -0.00808086 +58 0 +59 -0.036788 +60 -0.03165823 + + +Inner cycle number 1: +Max det_pot = 0.004814446 + +Inner cycle number 2: +Max det_pot = 0.002252223 + +Inner cycle number 3: +Max det_pot = 0.002046067 + +Inner cycle number 4: +Max det_pot = 0.001857212 + +Inner cycle number 5: +Max det_pot = 0.001684465 + +Inner cycle number 6: +Max det_pot = 0.001526686 + +Inner cycle number 7: +Max det_pot = 0.001382778 + +Inner cycle number 8: +Max det_pot = 0.001251685 + +Inner cycle number 9: +Max det_pot = 0.001132401 + +Inner cycle number 10: +Max det_pot = 0.001023977 + +Inner cycle number 11: +Max det_pot = 0.0009255156 + +Inner cycle number 12: +Max det_pot = 0.0008361793 + +Inner cycle number 13: +Max det_pot = 0.0007551853 + +Inner cycle number 14: +Max det_pot = 0.0006818067 + +Inner cycle number 15: +Max det_pot = 0.00061537 + +Inner cycle number 16: +Max det_pot = 0.0005552535 + +Inner cycle number 17: +Max det_pot = 0.0005008845 + +Inner cycle number 18: +Max det_pot = 0.000451737 +... converged at inner iteration number: 18 + +Converged potential from Poisson solver (V): +0 -0.0007423082 +1 -0.0007711623 +2 -0.0007884157 +3 -0.000816109 +4 -0.0008459795 +5 -0.0008730456 +6 -0.0008940894 +7 -0.0008462826 +8 -0.0008419874 +9 -0.0008136241 +10 -0.0005821319 +11 -0.0005419063 +12 -0.0004574909 +13 -0.0001096255 +14 -6.84705e-05 +15 7.013915e-05 +16 0.0005682819 +17 0.0006812117 +18 0.0009914855 +19 0.00187457 +20 0.002225262 +21 0.002938401 +22 0.004647338 +23 0.005598841 +24 0.007251356 +25 0.01071581 +26 0.01325933 +27 0.01710326 +28 0.02403908 +29 0.0284186 +30 0.03419382 +31 0.04236862 +32 0.03470305 +33 0.02519998 +34 0.008465708 +35 -0.1159403 +36 -0.3305406 +37 -0.2020352 +38 -0.05261264 +39 -0.03718687 +40 -0.0217611 +41 -0.00656589 +42 -0.002416664 +43 0.001732563 +44 0.0006949682 +45 0.001360609 +46 0.00202625 +47 0.000847002 +48 -6.550494e-05 +49 -0.0009780119 +50 -0.0005312486 +51 -0.001511843 +52 -0.002492438 +53 -0.0008815298 +54 -0.002016223 +55 -0.003150916 +56 -0.001622189 +57 -0.003657568 +58 -0.005692948 +59 -0.004025315 +Maximum potential change = 0.002195703 +Maximum charge distribution change = 0.002266103 + +Current early stop count is: 0 + +Starting outer iteration number: 133 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998542 +2 3.99946 +3 0 +4 3.998922 +5 3.999119 +6 0 +7 3.999255 +8 3.998262 +9 0 +10 4.000304 +11 3.996499 +12 0 +13 4.000354 +14 3.994518 +15 0 +16 4.000071 +17 3.991905 +18 0 +19 4.000057 +20 3.98755 +21 0 +22 4.00054 +23 3.979711 +24 0 +25 4.000659 +26 3.966578 +27 0 +28 4.001792 +29 3.9395 +30 0 +31 4.00528 +32 3.846626 +33 0 +34 4.006702 +35 3.142006 +36 0 +37 33.38476 +38 14.87276 +39 28.71716 +40 0 +41 13.97974 +42 28.49419 +43 0 +44 13.79492 +45 28.42185 +46 0 +47 13.78987 +48 28.41228 +49 0 +50 13.82032 +51 28.42482 +52 0 +53 13.82771 +54 28.42434 +55 0 +56 13.8389 +57 28.43348 +58 0 +59 13.84714 +60 28.45421 + +Charge difference profile (A^-1): +1 0.0003062603 +2 -0.0006616808 +3 0 +4 -6.460307e-05 +5 -0.0003341509 +6 0 +7 -0.0004063011 +8 0.0005361918 +9 0 +10 -0.001446946 +11 0.002285993 +12 0 +13 -0.001505214 +14 0.004280983 +15 0 +16 -0.001213401 +17 0.00687966 +18 0 +19 -0.001208902 +20 0.01124846 +21 0 +22 -0.001682852 +23 0.01907407 +24 0 +25 -0.001810752 +26 0.03222071 +27 0 +28 -0.002934844 +29 0.0592852 +30 0 +31 -0.006431577 +32 0.1521729 +33 0 +34 -0.007844625 +35 0.8567788 +36 0 +37 -4.962187 +38 -1.056458 +39 -0.2917689 +40 0 +41 -0.1693931 +42 -0.07162165 +43 0 +44 0.02137844 +45 0.003541174 +46 0 +47 0.02047889 +48 0.01028528 +49 0 +50 -0.004021588 +51 0.0005668635 +52 0 +53 -0.01736323 +54 -0.001771403 +55 0 +56 -0.02259387 +57 -0.008092274 +58 0 +59 -0.03679742 +60 -0.03164145 + + +Inner cycle number 1: +Max det_pot = 0.004860433 + +Inner cycle number 2: +Max det_pot = 0.002246768 + +Inner cycle number 3: +Max det_pot = 0.002041065 + +Inner cycle number 4: +Max det_pot = 0.001852633 + +Inner cycle number 5: +Max det_pot = 0.00168028 + +Inner cycle number 6: +Max det_pot = 0.001522867 + +Inner cycle number 7: +Max det_pot = 0.001379297 + +Inner cycle number 8: +Max det_pot = 0.001248516 + +Inner cycle number 9: +Max det_pot = 0.001129519 + +Inner cycle number 10: +Max det_pot = 0.001021359 + +Inner cycle number 11: +Max det_pot = 0.0009231392 + +Inner cycle number 12: +Max det_pot = 0.000834024 + +Inner cycle number 13: +Max det_pot = 0.0007532321 + +Inner cycle number 14: +Max det_pot = 0.0006800378 + +Inner cycle number 15: +Max det_pot = 0.000613769 + +Inner cycle number 16: +Max det_pot = 0.0005538052 + +Inner cycle number 17: +Max det_pot = 0.000499575 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.000743924 +1 -0.0007736527 +2 -0.0007895424 +3 -0.0008167215 +4 -0.0008473146 +5 -0.0008725475 +6 -0.0008926795 +7 -0.0008456465 +8 -0.0008397154 +9 -0.0008106359 +10 -0.0005799709 +11 -0.0005375547 +12 -0.0004513937 +13 -0.0001033268 +14 -5.873359e-05 +15 8.343516e-05 +16 0.0005832471 +17 0.0007009854 +18 0.001017002 +19 0.001903494 +20 0.002261764 +21 0.002985386 +22 0.004703099 +23 0.005669715 +24 0.00734402 +25 0.01082612 +26 0.01338993 +27 0.0172609 +28 0.02420079 +29 0.02855463 +30 0.03428871 +31 0.04235489 +32 0.03449645 +33 0.0247345 +34 0.007693334 +35 -0.1171359 +36 -0.3324662 +37 -0.2032982 +38 -0.05318597 +39 -0.03758934 +40 -0.02199271 +41 -0.006644897 +42 -0.002456651 +43 0.001731596 +44 0.0007020917 +45 0.001372809 +46 0.002043526 +47 0.0008546168 +48 -6.053276e-05 +49 -0.0009756823 +50 -0.0005348665 +51 -0.00151803 +52 -0.002501194 +53 -0.0008904303 +54 -0.00202841 +55 -0.003166389 +56 -0.001637601 +57 -0.003679695 +58 -0.005721788 +59 -0.004055686 +Maximum potential change = 0.002145157 +Maximum charge distribution change = 0.001586986 + +Current early stop count is: 0 + +Starting outer iteration number: 134 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998543 +2 3.999526 +3 0 +4 3.998923 +5 3.999201 +6 0 +7 3.999257 +8 3.998355 +9 0 +10 4.000306 +11 3.996585 +12 0 +13 4.000356 +14 3.994612 +15 0 +16 4.000074 +17 3.992017 +18 0 +19 4.000062 +20 3.987677 +21 0 +22 4.000549 +23 3.979833 +24 0 +25 4.000681 +26 3.966728 +27 0 +28 4.001845 +29 3.939684 +30 0 +31 4.005365 +32 3.846806 +33 0 +34 4.006733 +35 3.14172 +36 0 +37 33.38378 +38 14.87145 +39 28.71772 +40 0 +41 13.98034 +42 28.49449 +43 0 +44 13.79495 +45 28.42186 +46 0 +47 13.78978 +48 28.41227 +49 0 +50 13.82026 +51 28.4248 +52 0 +53 13.8277 +54 28.42434 +55 0 +56 13.8389 +57 28.43348 +58 0 +59 13.84712 +60 28.45419 + +Charge difference profile (A^-1): +1 0.0003051366 +2 -0.0007271695 +3 0 +4 -6.614546e-05 +5 -0.0004157306 +6 0 +7 -0.0004082622 +8 0.0004433002 +9 0 +10 -0.001448964 +11 0.002199403 +12 0 +13 -0.001507468 +14 0.004186896 +15 0 +16 -0.001216521 +17 0.006768157 +18 0 +19 -0.001213658 +20 0.01112164 +21 0 +22 -0.001691428 +23 0.01895154 +24 0 +25 -0.001832365 +26 0.03207036 +27 0 +28 -0.002988199 +29 0.05910064 +30 0 +31 -0.006516205 +32 0.1519929 +33 0 +34 -0.007875656 +35 0.8570651 +36 0 +37 -4.961211 +38 -1.055152 +39 -0.292329 +40 0 +41 -0.169993 +42 -0.07191553 +43 0 +44 0.02134847 +45 0.003526025 +46 0 +47 0.02056925 +48 0.01030116 +49 0 +50 -0.003963269 +51 0.0005854062 +52 0 +53 -0.0173477 +54 -0.001768912 +55 0 +56 -0.0225972 +57 -0.00809474 +58 0 +59 -0.03677413 +60 -0.03162159 + + +Inner cycle number 1: +Max det_pot = 0.0048938 + +Inner cycle number 2: +Max det_pot = 0.002241527 + +Inner cycle number 3: +Max det_pot = 0.002036259 + +Inner cycle number 4: +Max det_pot = 0.001848234 + +Inner cycle number 5: +Max det_pot = 0.001676259 + +Inner cycle number 6: +Max det_pot = 0.001519198 + +Inner cycle number 7: +Max det_pot = 0.001375953 + +Inner cycle number 8: +Max det_pot = 0.001245471 + +Inner cycle number 9: +Max det_pot = 0.001126751 + +Inner cycle number 10: +Max det_pot = 0.001018843 + +Inner cycle number 11: +Max det_pot = 0.0009208563 + +Inner cycle number 12: +Max det_pot = 0.0008319537 + +Inner cycle number 13: +Max det_pot = 0.0007513559 + +Inner cycle number 14: +Max det_pot = 0.0006783386 + +Inner cycle number 15: +Max det_pot = 0.0006122311 + +Inner cycle number 16: +Max det_pot = 0.000552414 + +Inner cycle number 17: +Max det_pot = 0.0004983172 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007456575 +1 -0.000776345 +2 -0.0007907721 +3 -0.0008174273 +4 -0.0008489038 +5 -0.0008721579 +6 -0.0008913916 +7 -0.0008453158 +8 -0.0008375461 +9 -0.0008077591 +10 -0.0005780572 +11 -0.0005332525 +12 -0.0004454064 +13 -9.728638e-05 +14 -4.897791e-05 +15 9.659963e-05 +16 0.0005978975 +17 0.0007208851 +18 0.001042364 +19 0.001932121 +20 0.002298637 +21 0.003032254 +22 0.00475875 +23 0.005741429 +24 0.007436394 +25 0.01093616 +26 0.01352154 +27 0.01741706 +28 0.02436068 +29 0.02868951 +30 0.03437944 +31 0.04233621 +32 0.03428258 +33 0.02426564 +34 0.006915566 +35 -0.1183348 +36 -0.3343917 +37 -0.2045624 +38 -0.05376242 +39 -0.03799409 +40 -0.02222575 +41 -0.006724595 +42 -0.002497098 +43 0.001730399 +44 0.0007092114 +45 0.001385043 +46 0.002060875 +47 0.0008622787 +48 -5.550139e-05 +49 -0.0009732815 +50 -0.0005384696 +51 -0.001524197 +52 -0.002509924 +53 -0.0008993569 +54 -0.002040615 +55 -0.003181872 +56 -0.001653068 +57 -0.003701847 +58 -0.005750627 +59 -0.004086101 +Maximum potential change = 0.002139994 +Maximum charge distribution change = 0.00145185 + +Current early stop count is: 0 + +Starting outer iteration number: 135 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998545 +2 3.999592 +3 0 +4 3.998925 +5 3.999285 +6 0 +7 3.999259 +8 3.998452 +9 0 +10 4.000308 +11 3.996675 +12 0 +13 4.000358 +14 3.99471 +15 0 +16 4.000077 +17 3.992135 +18 0 +19 4.000067 +20 3.987812 +21 0 +22 4.000558 +23 3.979963 +24 0 +25 4.000703 +26 3.966888 +27 0 +28 4.001899 +29 3.939881 +30 0 +31 4.005449 +32 3.847 +33 0 +34 4.006764 +35 3.141448 +36 0 +37 33.38283 +38 14.87017 +39 28.71828 +40 0 +41 13.98095 +42 28.49478 +43 0 +44 13.795 +45 28.42188 +46 0 +47 13.7897 +48 28.41225 +49 0 +50 13.8202 +51 28.42478 +52 0 +53 13.82766 +54 28.42433 +55 0 +56 13.83889 +57 28.43348 +58 0 +59 13.84709 +60 28.45417 + +Charge difference profile (A^-1): +1 0.0003038237 +2 -0.0007935413 +3 0 +4 -6.791777e-05 +5 -0.000500053 +6 0 +7 -0.0004104674 +8 0.0003462583 +9 0 +10 -0.00145125 +11 0.002109582 +12 0 +13 -0.001510001 +14 0.004088597 +15 0 +16 -0.001219946 +17 0.006649941 +18 0 +19 -0.00121876 +20 0.01098644 +21 0 +22 -0.001700431 +23 0.0188216 +24 0 +25 -0.00185449 +26 0.03191032 +27 0 +28 -0.003041969 +29 0.05890362 +30 0 +31 -0.006600604 +32 0.1517986 +33 0 +34 -0.007906578 +35 0.857337 +36 0 +37 -4.960257 +38 -1.053874 +39 -0.2928915 +40 0 +41 -0.1706075 +42 -0.07221249 +43 0 +44 0.02130148 +45 0.003507756 +46 0 +47 0.02064798 +48 0.01031589 +49 0 +50 -0.003898539 +51 0.0006060494 +52 0 +53 -0.01731684 +54 -0.00176402 +55 0 +56 -0.02258518 +57 -0.008094655 +58 0 +59 -0.0367414 +60 -0.03160055 + + +Inner cycle number 1: +Max det_pot = 0.00492852 + +Inner cycle number 2: +Max det_pot = 0.002236327 + +Inner cycle number 3: +Max det_pot = 0.002031491 + +Inner cycle number 4: +Max det_pot = 0.00184387 + +Inner cycle number 5: +Max det_pot = 0.001672271 + +Inner cycle number 6: +Max det_pot = 0.001515558 + +Inner cycle number 7: +Max det_pot = 0.001372636 + +Inner cycle number 8: +Max det_pot = 0.001242451 + +Inner cycle number 9: +Max det_pot = 0.001124005 + +Inner cycle number 10: +Max det_pot = 0.001016349 + +Inner cycle number 11: +Max det_pot = 0.0009185922 + +Inner cycle number 12: +Max det_pot = 0.0008299003 + +Inner cycle number 13: +Max det_pot = 0.0007494951 + +Inner cycle number 14: +Max det_pot = 0.0006766534 + +Inner cycle number 15: +Max det_pot = 0.0006107058 + +Inner cycle number 16: +Max det_pot = 0.0005510343 + +Inner cycle number 17: +Max det_pot = 0.0004970698 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007475175 +1 -0.000779231 +2 -0.0007921066 +3 -0.0008182363 +4 -0.000850745 +5 -0.0008718936 +6 -0.0008902365 +7 -0.0008452963 +8 -0.0008355105 +9 -0.0008050034 +10 -0.0005763983 +11 -0.0005290454 +12 -0.000439538 +13 -9.152289e-05 +14 -3.929208e-05 +15 0.0001096232 +16 0.0006121901 +17 0.0007407434 +18 0.001067564 +19 0.001960372 +20 0.002335591 +21 0.003079007 +22 0.004814156 +23 0.005813435 +24 0.007528497 +25 0.01104566 +26 0.01365313 +27 0.0175718 +28 0.02451835 +29 0.02882214 +30 0.03446605 +31 0.04231254 +32 0.03406297 +33 0.02379323 +34 0.006134204 +35 -0.1195343 +36 -0.3363126 +37 -0.2058248 +38 -0.0543407 +39 -0.03840022 +40 -0.02245974 +41 -0.006804813 +42 -0.002537928 +43 0.001728957 +44 0.0007163089 +45 0.001397277 +46 0.002078244 +47 0.0008699702 +48 -5.042038e-05 +49 -0.000970811 +50 -0.0005420489 +51 -0.001530323 +52 -0.002518597 +53 -0.0009082884 +54 -0.002052804 +55 -0.003197319 +56 -0.001668552 +57 -0.003723971 +58 -0.00577939 +59 -0.004116494 +Maximum potential change = 0.002134873 +Maximum charge distribution change = 0.001419896 + +Current early stop count is: 0 + +Starting outer iteration number: 136 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998546 +2 3.99966 +3 0 +4 3.998927 +5 3.999373 +6 0 +7 3.999261 +8 3.998555 +9 0 +10 4.000311 +11 3.996769 +12 0 +13 4.000361 +14 3.994814 +15 0 +16 4.000081 +17 3.992261 +18 0 +19 4.000073 +20 3.987958 +21 0 +22 4.000567 +23 3.980103 +24 0 +25 4.000725 +26 3.96706 +27 0 +28 4.001953 +29 3.940093 +30 0 +31 4.005533 +32 3.847211 +33 0 +34 4.006795 +35 3.141192 +36 0 +37 33.38188 +38 14.86891 +39 28.71884 +40 0 +41 13.98157 +42 28.49508 +43 0 +44 13.79505 +45 28.4219 +46 0 +47 13.78963 +48 28.41224 +49 0 +50 13.82013 +51 28.42476 +52 0 +53 13.82763 +54 28.42433 +55 0 +56 13.83887 +57 28.43348 +58 0 +59 13.84705 +60 28.45415 + +Charge difference profile (A^-1): +1 0.0003023467 +2 -0.0008614894 +3 0 +4 -6.98923e-05 +5 -0.0005881088 +6 0 +7 -0.0004128875 +8 0.0002438474 +9 0 +10 -0.001453774 +11 0.002015379 +12 0 +13 -0.001512782 +14 0.003984812 +15 0 +16 -0.001223638 +17 0.006523467 +18 0 +19 -0.001224162 +20 0.01084092 +21 0 +22 -0.001709802 +23 0.01868231 +24 0 +25 -0.001877049 +26 0.03173814 +27 0 +28 -0.003096084 +29 0.05869181 +30 0 +31 -0.006684848 +32 0.1515875 +33 0 +34 -0.00793774 +35 0.8575927 +36 0 +37 -4.959311 +38 -1.052609 +39 -0.2934519 +40 0 +41 -0.1712269 +42 -0.07251075 +43 0 +44 0.02124653 +45 0.003487689 +46 0 +47 0.02072079 +48 0.01033008 +49 0 +50 -0.00383242 +51 0.0006273755 +52 0 +53 -0.0172811 +54 -0.00175814 +55 0 +56 -0.02256724 +57 -0.008093402 +58 0 +59 -0.03670499 +60 -0.03157883 + + +Inner cycle number 1: +Max det_pot = 0.004964334 + +Inner cycle number 2: +Max det_pot = 0.002231158 + +Inner cycle number 3: +Max det_pot = 0.002026753 + +Inner cycle number 4: +Max det_pot = 0.001839533 + +Inner cycle number 5: +Max det_pot = 0.001668307 + +Inner cycle number 6: +Max det_pot = 0.001511941 + +Inner cycle number 7: +Max det_pot = 0.001369339 + +Inner cycle number 8: +Max det_pot = 0.001239451 + +Inner cycle number 9: +Max det_pot = 0.001121276 + +Inner cycle number 10: +Max det_pot = 0.00101387 + +Inner cycle number 11: +Max det_pot = 0.0009163424 + +Inner cycle number 12: +Max det_pot = 0.0008278601 + +Inner cycle number 13: +Max det_pot = 0.0007476462 + +Inner cycle number 14: +Max det_pot = 0.000674979 + +Inner cycle number 15: +Max det_pot = 0.0006091904 + +Inner cycle number 16: +Max det_pot = 0.0005496635 + +Inner cycle number 17: +Max det_pot = 0.0004958304 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007495116 +1 -0.0007823121 +2 -0.0007935538 +3 -0.000819158 +4 -0.0008528444 +5 -0.0008717668 +6 -0.0008892255 +7 -0.0008455981 +8 -0.0008336237 +9 -0.0008023792 +10 -0.0005750026 +11 -0.0005249494 +12 -0.0004337983 +13 -8.604695e-05 +14 -2.969995e-05 +15 0.0001224945 +16 0.0006261086 +17 0.0007605239 +18 0.001092592 +19 0.001988228 +20 0.002372572 +21 0.003125642 +22 0.004869299 +23 0.005885646 +24 0.007620334 +25 0.01115459 +26 0.01378456 +27 0.01772511 +28 0.02467375 +29 0.0289524 +30 0.03454856 +31 0.04228383 +32 0.03383783 +33 0.02331717 +34 0.00534931 +35 -0.1207344 +36 -0.3382289 +37 -0.2070855 +38 -0.05492079 +39 -0.03880773 +40 -0.02269467 +41 -0.006885553 +42 -0.002579146 +43 0.00172726 +44 0.0007233826 +45 0.001409505 +46 0.002095627 +47 0.000877691 +48 -4.528952e-05 +49 -0.0009682701 +50 -0.0005456039 +51 -0.001536406 +52 -0.002527207 +53 -0.0009172239 +54 -0.002064973 +55 -0.003212722 +56 -0.001684054 +57 -0.003746065 +58 -0.005808076 +59 -0.004146862 +Maximum potential change = 0.002129784 +Maximum charge distribution change = 0.00140573 + +Current early stop count is: 0 + +Starting outer iteration number: 137 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998548 +2 3.999733 +3 0 +4 3.998929 +5 3.999468 +6 0 +7 3.999264 +8 3.998666 +9 0 +10 4.000314 +11 3.996872 +12 0 +13 4.000364 +14 3.994927 +15 0 +16 4.000085 +17 3.992401 +18 0 +19 4.000078 +20 3.988118 +21 0 +22 4.000577 +23 3.980256 +24 0 +25 4.000748 +26 3.96725 +27 0 +28 4.002008 +29 3.940325 +30 0 +31 4.005617 +32 3.847445 +33 0 +34 4.006826 +35 3.140959 +36 0 +37 33.38094 +38 14.86765 +39 28.7194 +40 0 +41 13.9822 +42 28.49538 +43 0 +44 13.79511 +45 28.42192 +46 0 +47 13.78956 +48 28.41223 +49 0 +50 13.82007 +51 28.42474 +52 0 +53 13.82759 +54 28.42432 +55 0 +56 13.83885 +57 28.43348 +58 0 +59 13.84701 +60 28.45413 + +Charge difference profile (A^-1): +1 0.0003007591 +2 -0.000934022 +3 0 +4 -7.201701e-05 +5 -0.0006834142 +6 0 +7 -0.0004154723 +8 0.0001321918 +9 0 +10 -0.001456486 +11 0.001913142 +12 0 +13 -0.00151576 +14 0.003871642 +15 0 +16 -0.001227552 +17 0.006384236 +18 0 +19 -0.001229819 +20 0.01068015 +21 0 +22 -0.0017195 +23 0.01852896 +24 0 +25 -0.001900008 +26 0.03154853 +27 0 +28 -0.00315052 +29 0.05845939 +30 0 +31 -0.006768935 +32 0.1513532 +33 0 +34 -0.007969087 +35 0.8578264 +36 0 +37 -4.958368 +38 -1.051352 +39 -0.2940086 +40 0 +41 -0.1718478 +42 -0.07280963 +43 0 +44 0.02118701 +45 0.003466366 +46 0 +47 0.02079016 +48 0.01034406 +49 0 +50 -0.003765755 +51 0.0006490734 +52 0 +53 -0.01724323 +54 -0.001751586 +55 0 +56 -0.022546 +57 -0.008091344 +58 0 +59 -0.0366667 +60 -0.03155656 + + +Inner cycle number 1: +Max det_pot = 0.005001034 + +Inner cycle number 2: +Max det_pot = 0.00222602 + +Inner cycle number 3: +Max det_pot = 0.002022042 + +Inner cycle number 4: +Max det_pot = 0.001835221 + +Inner cycle number 5: +Max det_pot = 0.001664367 + +Inner cycle number 6: +Max det_pot = 0.001508346 + +Inner cycle number 7: +Max det_pot = 0.001366062 + +Inner cycle number 8: +Max det_pot = 0.001236468 + +Inner cycle number 9: +Max det_pot = 0.001118564 + +Inner cycle number 10: +Max det_pot = 0.001011406 + +Inner cycle number 11: +Max det_pot = 0.0009141062 + +Inner cycle number 12: +Max det_pot = 0.0008258321 + +Inner cycle number 13: +Max det_pot = 0.0007458084 + +Inner cycle number 14: +Max det_pot = 0.0006733148 + +Inner cycle number 15: +Max det_pot = 0.0006076842 + +Inner cycle number 16: +Max det_pot = 0.000548301 + +Inner cycle number 17: +Max det_pot = 0.0004945986 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007516484 +1 -0.0007856042 +2 -0.0007951229 +3 -0.0008202025 +4 -0.0008552246 +5 -0.0008717912 +6 -0.0008883708 +7 -0.0008462492 +8 -0.0008319018 +9 -0.0007998975 +10 -0.0005738958 +11 -0.0005209818 +12 -0.0004281984 +13 -8.088744e-05 +14 -2.022551e-05 +15 0.0001351998 +16 0.0006396155 +17 0.0007801913 +18 0.001117435 +19 0.002015644 +20 0.002409531 +21 0.00317215 +22 0.004924138 +23 0.005957986 +24 0.007711901 +25 0.0112629 +26 0.0139157 +27 0.017877 +28 0.02482683 +29 0.02908016 +30 0.03462701 +31 0.04225 +32 0.03360733 +33 0.02283739 +34 0.004560901 +35 -0.1219351 +36 -0.3401406 +37 -0.2083445 +38 -0.05550268 +39 -0.03921661 +40 -0.02293054 +41 -0.006966815 +42 -0.002620756 +43 0.001725303 +44 0.0007304309 +45 0.001421725 +46 0.002113018 +47 0.0008854411 +48 -4.010875e-05 +49 -0.0009656586 +50 -0.0005491341 +51 -0.001542444 +52 -0.002535753 +53 -0.0009261629 +54 -0.002077121 +55 -0.003228078 +56 -0.001699572 +57 -0.003768126 +58 -0.00583668 +59 -0.004177205 +Maximum potential change = 0.002124726 +Maximum charge distribution change = 0.001396455 + +Current early stop count is: 0 + +Starting outer iteration number: 138 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998549 +2 3.999815 +3 0 +4 3.998931 +5 3.999577 +6 0 +7 3.999267 +8 3.998794 +9 0 +10 4.000316 +11 3.996988 +12 0 +13 4.000367 +14 3.995056 +15 0 +16 4.000089 +17 3.99256 +18 0 +19 4.000084 +20 3.988302 +21 0 +22 4.000587 +23 3.980431 +24 0 +25 4.000772 +26 3.967465 +27 0 +28 4.002062 +29 3.940588 +30 0 +31 4.005701 +32 3.847713 +33 0 +34 4.006858 +35 3.140756 +36 0 +37 33.38 +38 14.86641 +39 28.71995 +40 0 +41 13.98282 +42 28.49568 +43 0 +44 13.79518 +45 28.42194 +46 0 +47 13.78949 +48 28.41221 +49 0 +50 13.82 +51 28.42472 +52 0 +53 13.82755 +54 28.42431 +55 0 +56 13.83882 +57 28.43348 +58 0 +59 13.84697 +60 28.4541 + +Charge difference profile (A^-1): +1 0.0002991207 +2 -0.001016361 +3 0 +4 -7.423894e-05 +5 -0.0007918998 +6 0 +7 -0.0004181728 +8 4.865239e-06 +9 0 +10 -0.001459335 +11 0.001796861 +12 0 +13 -0.001518891 +14 0.003742678 +15 0 +16 -0.001231647 +17 0.006224844 +18 0 +19 -0.0012357 +20 0.01049622 +21 0 +22 -0.001729492 +23 0.01835412 +24 0 +25 -0.001923342 +26 0.03133343 +27 0 +28 -0.003205268 +29 0.05819687 +30 0 +31 -0.006852867 +32 0.1510854 +33 0 +34 -0.008000547 +35 0.8580286 +36 0 +37 -4.95743 +38 -1.050104 +39 -0.2945624 +40 0 +41 -0.1724689 +42 -0.07310887 +43 0 +44 0.02112416 +45 0.003443878 +46 0 +47 0.02085719 +48 0.01035798 +49 0 +50 -0.003698704 +51 0.0006710254 +52 0 +53 -0.01720419 +54 -0.001744408 +55 0 +56 -0.02252231 +57 -0.008088572 +58 0 +59 -0.03662724 +60 -0.03153369 + + +Inner cycle number 1: +Max det_pot = 0.005038482 + +Inner cycle number 2: +Max det_pot = 0.002220912 + +Inner cycle number 3: +Max det_pot = 0.002017358 + +Inner cycle number 4: +Max det_pot = 0.001830935 + +Inner cycle number 5: +Max det_pot = 0.00166045 + +Inner cycle number 6: +Max det_pot = 0.001504772 + +Inner cycle number 7: +Max det_pot = 0.001362805 + +Inner cycle number 8: +Max det_pot = 0.001233503 + +Inner cycle number 9: +Max det_pot = 0.001115868 + +Inner cycle number 10: +Max det_pot = 0.001008957 + +Inner cycle number 11: +Max det_pot = 0.0009118838 + +Inner cycle number 12: +Max det_pot = 0.0008238167 + +Inner cycle number 13: +Max det_pot = 0.0007439821 + +Inner cycle number 14: +Max det_pot = 0.0006716609 + +Inner cycle number 15: +Max det_pot = 0.0006061873 + +Inner cycle number 16: +Max det_pot = 0.0005469471 + +Inner cycle number 17: +Max det_pot = 0.0004933745 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.00075394 +1 -0.000789146 +2 -0.0007968265 +3 -0.0008213821 +4 -0.0008579338 +5 -0.0008719838 +6 -0.000887687 +7 -0.0008473051 +8 -0.0008303646 +9 -0.0007975724 +10 -0.0005731291 +11 -0.0005171625 +12 -0.0004227527 +13 -7.610086e-05 +14 -1.089566e-05 +15 0.000147722 +16 0.0006526417 +17 0.0007997076 +18 0.001142074 +19 0.002042544 +20 0.002446419 +21 0.003218517 +22 0.0049786 +23 0.00603038 +24 0.007803186 +25 0.0113705 +26 0.01404642 +27 0.01802747 +28 0.02497746 +29 0.02920529 +30 0.0347014 +31 0.04221095 +32 0.0333716 +33 0.02235381 +34 0.003768937 +35 -0.1231363 +36 -0.3420478 +37 -0.2096017 +38 -0.05608637 +39 -0.03962686 +40 -0.02316736 +41 -0.007048601 +42 -0.002662759 +43 0.001723083 +44 0.0007374526 +45 0.001433934 +46 0.002130416 +47 0.0008932203 +48 -3.487803e-05 +49 -0.0009629764 +50 -0.0005526392 +51 -0.001548437 +52 -0.002544234 +53 -0.0009351047 +54 -0.002089245 +55 -0.003243384 +56 -0.001715106 +57 -0.003790155 +58 -0.005865204 +59 -0.004207523 +Maximum potential change = 0.002119697 +Maximum charge distribution change = 0.001386203 + +Current early stop count is: 0 + +Starting outer iteration number: 139 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998551 +2 3.999913 +3 0 +4 3.998934 +5 3.999705 +6 0 +7 3.999269 +8 3.998944 +9 0 +10 4.000319 +11 3.997125 +12 0 +13 4.000371 +14 3.995208 +15 0 +16 4.000093 +17 3.992748 +18 0 +19 4.00009 +20 3.988519 +21 0 +22 4.000597 +23 3.980636 +24 0 +25 4.000795 +26 3.967715 +27 0 +28 4.002117 +29 3.940892 +30 0 +31 4.005785 +32 3.848027 +33 0 +34 4.006889 +35 3.140597 +36 0 +37 33.37907 +38 14.86517 +39 28.72051 +40 0 +41 13.98344 +42 28.49598 +43 0 +44 13.79524 +45 28.42197 +46 0 +47 13.78943 +48 28.4122 +49 0 +50 13.81993 +51 28.4247 +52 0 +53 13.82751 +54 28.42431 +55 0 +56 13.8388 +57 28.43347 +58 0 +59 13.84693 +60 28.45408 + +Charge difference profile (A^-1): +1 0.0002974601 +2 -0.001114627 +3 0 +4 -7.654317e-05 +5 -0.0009204917 +6 0 +7 -0.0004209801 +8 -0.0001456445 +9 0 +10 -0.001462313 +11 0.001659617 +12 0 +13 -0.00152217 +14 0.003590491 +15 0 +16 -0.001235927 +17 0.006036493 +18 0 +19 -0.001241814 +20 0.0102799 +21 0 +22 -0.001739794 +23 0.01814928 +24 0 +25 -0.001947074 +26 0.03108374 +27 0 +28 -0.003260362 +29 0.05789244 +30 0 +31 -0.006936689 +32 0.1507712 +33 0 +34 -0.008032101 +35 0.8581883 +36 0 +37 -4.956504 +38 -1.048873 +39 -0.2951163 +40 0 +41 -0.1730896 +42 -0.07340855 +43 0 +44 0.02105777 +45 0.00341985 +46 0 +47 0.02092222 +48 0.01037188 +49 0 +50 -0.003631448 +51 0.0006930881 +52 0 +53 -0.0171644 +54 -0.001736555 +55 0 +56 -0.02249635 +57 -0.008085066 +58 0 +59 -0.03658688 +60 -0.0315101 + + +Inner cycle number 1: +Max det_pot = 0.00507661 + +Inner cycle number 2: +Max det_pot = 0.002215838 + +Inner cycle number 3: +Max det_pot = 0.002012707 + +Inner cycle number 4: +Max det_pot = 0.001826678 + +Inner cycle number 5: +Max det_pot = 0.00165656 + +Inner cycle number 6: +Max det_pot = 0.001501222 + +Inner cycle number 7: +Max det_pot = 0.001359571 + +Inner cycle number 8: +Max det_pot = 0.001230559 + +Inner cycle number 9: +Max det_pot = 0.001113191 + +Inner cycle number 10: +Max det_pot = 0.001006526 + +Inner cycle number 11: +Max det_pot = 0.0009096769 + +Inner cycle number 12: +Max det_pot = 0.0008218154 + +Inner cycle number 13: +Max det_pot = 0.0007421686 + +Inner cycle number 14: +Max det_pot = 0.0006700186 + +Inner cycle number 15: +Max det_pot = 0.0006047011 + +Inner cycle number 16: +Max det_pot = 0.0005456027 + +Inner cycle number 17: +Max det_pot = 0.000492159 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.000756404 +1 -0.0007930008 +2 -0.0007986817 +3 -0.0008227131 +4 -0.0008610476 +5 -0.0008723674 +6 -0.0008871935 +7 -0.000848851 +8 -0.0008290378 +9 -0.000795422 +10 -0.0005727813 +11 -0.0005135173 +12 -0.00041748 +13 -7.177313e-05 +14 -1.742585e-06 +15 0.0001600379 +16 0.0006650828 +17 0.0008190297 +18 0.001166485 +19 0.002068812 +20 0.00248318 +21 0.003264723 +22 0.005032575 +23 0.006102757 +24 0.007894169 +25 0.01147726 +26 0.0141766 +27 0.01817649 +28 0.0251255 +29 0.02932768 +30 0.03477172 +31 0.04216653 +32 0.03313074 +33 0.02186639 +34 0.002973317 +35 -0.1243382 +36 -0.3439506 +37 -0.2108573 +38 -0.05667182 +39 -0.04003847 +40 -0.02340513 +41 -0.007130912 +42 -0.002705159 +43 0.001720595 +44 0.0007444459 +45 0.001446131 +46 0.002147816 +47 0.0009010287 +48 -2.959743e-05 +49 -0.0009602235 +50 -0.0005561189 +51 -0.001554384 +52 -0.00255265 +53 -0.0009440485 +54 -0.002101344 +55 -0.003258639 +56 -0.001730655 +57 -0.003812151 +58 -0.005893646 +59 -0.004237815 +Maximum potential change = 0.002114703 +Maximum charge distribution change = 0.001368155 + +Current early stop count is: 0 + +Starting outer iteration number: 140 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998553 +2 4.000032 +3 0 +4 3.998936 +5 3.99986 +6 0 +7 3.999272 +8 3.999124 +9 0 +10 4.000323 +11 3.997289 +12 0 +13 4.000374 +14 3.99539 +15 0 +16 4.000098 +17 3.992974 +18 0 +19 4.000097 +20 3.988776 +21 0 +22 4.000608 +23 3.980878 +24 0 +25 4.00082 +26 3.968007 +27 0 +28 4.002173 +29 3.941251 +30 0 +31 4.005869 +32 3.848401 +33 0 +34 4.006921 +35 3.14049 +36 0 +37 33.37817 +38 14.86397 +39 28.72107 +40 0 +41 13.98406 +42 28.49628 +43 0 +44 13.79532 +45 28.422 +46 0 +47 13.78936 +48 28.41218 +49 0 +50 13.81987 +51 28.42467 +52 0 +53 13.82747 +54 28.4243 +55 0 +56 13.83877 +57 28.43347 +58 0 +59 13.84689 +60 28.45406 + +Charge difference profile (A^-1): +1 0.0002957256 +2 -0.001233709 +3 0 +4 -7.899885e-05 +5 -0.001074847 +6 0 +7 -0.0004239704 +8 -0.0003256305 +9 0 +10 -0.001465495 +11 0.001495875 +12 0 +13 -0.001525677 +14 0.00340896 +15 0 +16 -0.001240483 +17 0.00581133 +18 0 +19 -0.001248261 +20 0.01002302 +21 0 +22 -0.001750504 +23 0.01790726 +24 0 +25 -0.001971313 +26 0.03079179 +27 0 +28 -0.003315924 +29 0.05753422 +30 0 +31 -0.007020531 +32 0.1503975 +33 0 +34 -0.008063831 +35 0.8582952 +36 0 +37 -4.955601 +38 -1.047673 +39 -0.2956774 +40 0 +41 -0.1737099 +42 -0.073709 +43 0 +44 0.02098609 +45 0.003393298 +46 0 +47 0.02098493 +48 0.01038565 +49 0 +50 -0.003564465 +51 0.0007149772 +52 0 +53 -0.01712404 +54 -0.001727906 +55 0 +56 -0.02246797 +57 -0.008080744 +58 0 +59 -0.03654566 +60 -0.03148556 + + +Inner cycle number 1: +Max det_pot = 0.005115406 + +Inner cycle number 2: +Max det_pot = 0.002210806 + +Inner cycle number 3: +Max det_pot = 0.002008094 + +Inner cycle number 4: +Max det_pot = 0.001822457 + +Inner cycle number 5: +Max det_pot = 0.001652704 + +Inner cycle number 6: +Max det_pot = 0.001497703 + +Inner cycle number 7: +Max det_pot = 0.001356364 + +Inner cycle number 8: +Max det_pot = 0.00122764 + +Inner cycle number 9: +Max det_pot = 0.001110537 + +Inner cycle number 10: +Max det_pot = 0.001004115 + +Inner cycle number 11: +Max det_pot = 0.0009074891 + +Inner cycle number 12: +Max det_pot = 0.0008198315 + +Inner cycle number 13: +Max det_pot = 0.0007403709 + +Inner cycle number 14: +Max det_pot = 0.0006683907 + +Inner cycle number 15: +Max det_pot = 0.0006032278 + +Inner cycle number 16: +Max det_pot = 0.0005442701 + +Inner cycle number 17: +Max det_pot = 0.0004909542 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007590654 +1 -0.0007972489 +2 -0.000800712 +3 -0.0008242169 +4 -0.0008646609 +5 -0.000872971 +6 -0.0008869155 +7 -0.0008509935 +8 -0.000827954 +9 -0.0007934703 +10 -0.0005729495 +11 -0.0005100779 +12 -0.0004124051 +13 -6.801109e-05 +14 7.195069e-06 +15 0.0001721171 +16 0.0006768071 +17 0.0008381073 +18 0.001190634 +19 0.002094306 +20 0.002519756 +21 0.003310736 +22 0.00508593 +23 0.006175041 +24 0.007984817 +25 0.01158303 +26 0.01430613 +27 0.01832403 +28 0.02527073 +29 0.02944722 +30 0.03483796 +31 0.04211653 +32 0.03288481 +33 0.02137505 +34 0.002173889 +35 -0.1255409 +36 -0.3458489 +37 -0.2121113 +38 -0.05725905 +39 -0.04045144 +40 -0.02364383 +41 -0.007213749 +42 -0.002747959 +43 0.001717832 +44 0.0007514085 +45 0.001458313 +46 0.002165217 +47 0.0009088661 +48 -2.426743e-05 +49 -0.0009574009 +50 -0.0005595732 +51 -0.001560286 +52 -0.002560999 +53 -0.0009529935 +54 -0.002113416 +55 -0.003273838 +56 -0.001746217 +57 -0.003834112 +58 -0.005922006 +59 -0.00426808 +Maximum potential change = 0.002109752 +Maximum charge distribution change = 0.001333244 + +Current early stop count is: 0 + +Starting outer iteration number: 141 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998555 +2 4.000174 +3 0 +4 3.998939 +5 4.000042 +6 0 +7 3.999276 +8 3.999337 +9 0 +10 4.000326 +11 3.997481 +12 0 +13 4.000378 +14 3.995603 +15 0 +16 4.000103 +17 3.993241 +18 0 +19 4.000104 +20 3.989079 +21 0 +22 4.000619 +23 3.981161 +24 0 +25 4.000845 +26 3.968346 +27 0 +28 4.002229 +29 3.941674 +30 0 +31 4.005953 +32 3.848848 +33 0 +34 4.006953 +35 3.140444 +36 0 +37 33.37731 +38 14.86283 +39 28.72165 +40 0 +41 13.98468 +42 28.49658 +43 0 +44 13.7954 +45 28.42203 +46 0 +47 13.7893 +48 28.41217 +49 0 +50 13.8198 +51 28.42465 +52 0 +53 13.82743 +54 28.42429 +55 0 +56 13.83874 +57 28.43346 +58 0 +59 13.84685 +60 28.45403 + +Charge difference profile (A^-1): +1 0.0002937363 +2 -0.001375353 +3 0 +4 -8.180432e-05 +5 -0.001257457 +6 0 +7 -0.0004273479 +8 -0.0005383634 +9 0 +10 -0.00146909 +11 0.001303415 +12 0 +13 -0.001529623 +14 0.003195135 +15 0 +16 -0.001245531 +17 0.005543982 +18 0 +19 -0.001255263 +20 0.009720062 +21 0 +22 -0.001761854 +23 0.01762396 +24 0 +25 -0.001996292 +26 0.03045294 +27 0 +28 -0.003372198 +29 0.05711074 +30 0 +31 -0.00710465 +32 0.1499508 +33 0 +34 -0.00809595 +35 0.8583408 +36 0 +37 -4.954745 +38 -1.046532 +39 -0.2962581 +40 0 +41 -0.1743304 +42 -0.07401097 +43 0 +44 0.02090507 +45 0.003362199 +46 0 +47 0.02104425 +48 0.01039898 +49 0 +50 -0.003498938 +51 0.0007360752 +52 0 +53 -0.01708321 +54 -0.001718249 +55 0 +56 -0.0224367 +57 -0.008075483 +58 0 +59 -0.03650344 +60 -0.03145963 + + +Inner cycle number 1: +Max det_pot = 0.005154901 + +Inner cycle number 2: +Max det_pot = 0.002205832 + +Inner cycle number 3: +Max det_pot = 0.002003534 + +Inner cycle number 4: +Max det_pot = 0.001818284 + +Inner cycle number 5: +Max det_pot = 0.001648891 + +Inner cycle number 6: +Max det_pot = 0.001494225 + +Inner cycle number 7: +Max det_pot = 0.001353194 + +Inner cycle number 8: +Max det_pot = 0.001224755 + +Inner cycle number 9: +Max det_pot = 0.001107914 + +Inner cycle number 10: +Max det_pot = 0.001001732 + +Inner cycle number 11: +Max det_pot = 0.0009053268 + +Inner cycle number 12: +Max det_pot = 0.0008178708 + +Inner cycle number 13: +Max det_pot = 0.0007385942 + +Inner cycle number 14: +Max det_pot = 0.0006667818 + +Inner cycle number 15: +Max det_pot = 0.0006017717 + +Inner cycle number 16: +Max det_pot = 0.000542953 + +Inner cycle number 17: +Max det_pot = 0.0004897635 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007619554 +1 -0.0008019726 +2 -0.0008029455 +3 -0.0008259202 +4 -0.0008688725 +5 -0.0008738298 +6 -0.0008868841 +7 -0.0008538459 +8 -0.0008271521 +9 -0.0007917468 +10 -0.0005737341 +11 -0.0005068816 +12 -0.0004075592 +13 -6.492707e-05 +14 1.587248e-05 +15 0.0001839212 +16 0.0006876677 +17 0.0008568822 +18 0.001214479 +19 0.002118868 +20 0.002556079 +21 0.003356519 +22 0.005138522 +23 0.006247151 +24 0.00807509 +25 0.01168763 +26 0.01443491 +27 0.01847003 +28 0.02541293 +29 0.02956378 +30 0.03490007 +31 0.04206072 +32 0.03263381 +33 0.02087974 +34 0.00137046 +35 -0.1267445 +36 -0.3477427 +37 -0.2133637 +38 -0.05784806 +39 -0.04086577 +40 -0.02388349 +41 -0.007297113 +42 -0.002791166 +43 0.001714781 +44 0.0007583364 +45 0.001470475 +46 0.002182613 +47 0.0009167321 +48 -1.888946e-05 +49 -0.000954511 +50 -0.0005630025 +51 -0.001566142 +52 -0.002569282 +53 -0.0009619387 +54 -0.002125459 +55 -0.003288979 +56 -0.001761793 +57 -0.003856038 +58 -0.005950283 +59 -0.004298316 +Maximum potential change = 0.002104858 +Maximum charge distribution change = 0.001267702 + +Current early stop count is: 0 + +Starting outer iteration number: 142 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998557 +2 4.000336 +3 0 +4 3.998942 +5 4.000253 +6 0 +7 3.99928 +8 3.999583 +9 0 +10 4.000331 +11 3.997701 +12 0 +13 4.000383 +14 3.99585 +15 0 +16 4.000109 +17 3.993555 +18 0 +19 4.000112 +20 3.989433 +21 0 +22 4.000631 +23 3.981488 +24 0 +25 4.000871 +26 3.968735 +27 0 +28 4.002287 +29 3.94218 +30 0 +31 4.006038 +32 3.849389 +33 0 +34 4.006986 +35 3.140471 +36 0 +37 33.37655 +38 14.8618 +39 28.72227 +40 0 +41 13.9853 +42 28.49689 +43 0 +44 13.7955 +45 28.42207 +46 0 +47 13.78925 +48 28.41216 +49 0 +50 13.81974 +51 28.42463 +52 0 +53 13.82739 +54 28.42428 +55 0 +56 13.8387 +57 28.43346 +58 0 +59 13.84681 +60 28.454 + +Charge difference profile (A^-1): +1 0.0002911312 +2 -0.001537707 +3 0 +4 -8.533139e-05 +5 -0.001467669 +6 0 +7 -0.0004314876 +8 -0.0007846429 +9 0 +10 -0.001473481 +11 0.001083457 +12 0 +13 -0.001534391 +14 0.002948892 +15 0 +16 -0.001251454 +17 0.00522961 +18 0 +19 -0.001263208 +20 0.009365988 +21 0 +22 -0.001774238 +23 0.01729703 +24 0 +25 -0.00202241 +26 0.03006391 +27 0 +28 -0.003429589 +29 0.05660489 +30 0 +31 -0.007189468 +32 0.1494099 +33 0 +34 -0.008128843 +35 0.8583138 +36 0 +37 -4.953975 +38 -1.045503 +39 -0.2968825 +40 0 +41 -0.1749524 +42 -0.07431598 +43 0 +44 0.02080547 +45 0.003322097 +46 0 +47 0.02109769 +48 0.01041114 +49 0 +50 -0.003438123 +51 0.0007548013 +52 0 +53 -0.01704202 +54 -0.001707242 +55 0 +56 -0.02240197 +57 -0.008069206 +58 0 +59 -0.03645982 +60 -0.03143151 + + +Inner cycle number 1: +Max det_pot = 0.005195177 + +Inner cycle number 2: +Max det_pot = 0.002200941 + +Inner cycle number 3: +Max det_pot = 0.001999051 + +Inner cycle number 4: +Max det_pot = 0.001814182 + +Inner cycle number 5: +Max det_pot = 0.001645143 + +Inner cycle number 6: +Max det_pot = 0.001490805 + +Inner cycle number 7: +Max det_pot = 0.001350078 + +Inner cycle number 8: +Max det_pot = 0.001221919 + +Inner cycle number 9: +Max det_pot = 0.001105336 + +Inner cycle number 10: +Max det_pot = 0.0009993903 + +Inner cycle number 11: +Max det_pot = 0.0009032013 + +Inner cycle number 12: +Max det_pot = 0.0008159434 + +Inner cycle number 13: +Max det_pot = 0.0007368477 + +Inner cycle number 14: +Max det_pot = 0.0006652004 + +Inner cycle number 15: +Max det_pot = 0.0006003405 + +Inner cycle number 16: +Max det_pot = 0.0005416585 + +Inner cycle number 17: +Max det_pot = 0.0004885932 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007651109 +1 -0.0008072408 +2 -0.000805414 +3 -0.0008278552 +4 -0.000873772 +5 -0.0008749832 +6 -0.000887137 +7 -0.000857518 +8 -0.0008266766 +9 -0.000790287 +10 -0.0005752232 +11 -0.0005039696 +12 -0.0004029798 +13 -6.262712e-05 +14 2.423966e-05 +15 0.000195403 +16 0.000697505 +17 0.0008752885 +18 0.001237968 +19 0.002142327 +20 0.002592075 +21 0.003402022 +22 0.005190202 +23 0.006319005 +24 0.008164933 +25 0.01179089 +26 0.01456279 +27 0.01861442 +28 0.02555179 +29 0.02967723 +30 0.034958 +31 0.04199879 +32 0.03237776 +33 0.02038038 +34 0.0005627846 +35 -0.1279492 +36 -0.3496323 +37 -0.2146147 +38 -0.05843885 +39 -0.04128147 +40 -0.02412409 +41 -0.007381009 +42 -0.002834796 +43 0.001711417 +44 0.0007652226 +45 0.001482609 +46 0.002199996 +47 0.0009246259 +48 -1.346761e-05 +49 -0.0009515611 +50 -0.0005664084 +51 -0.001571954 +52 -0.0025775 +53 -0.000970883 +54 -0.00213747 +55 -0.003304057 +56 -0.001777381 +57 -0.003877928 +58 -0.005978475 +59 -0.004328521 +Maximum potential change = 0.002100047 +Maximum charge distribution change = 0.001143467 + +Current early stop count is: 0 + +Starting outer iteration number: 143 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998561 +2 4.000517 +3 0 +4 3.998947 +5 4.000491 +6 0 +7 3.999285 +8 3.999868 +9 0 +10 4.000336 +11 3.997948 +12 0 +13 4.000389 +14 3.996132 +15 0 +16 4.000116 +17 3.993934 +18 0 +19 4.000121 +20 3.989855 +21 0 +22 4.000645 +23 3.981868 +24 0 +25 4.000899 +26 3.969187 +27 0 +28 4.002346 +29 3.94282 +30 0 +31 4.006124 +32 3.850087 +33 0 +34 4.00702 +35 3.140606 +36 0 +37 33.37595 +38 14.86101 +39 28.723 +40 0 +41 13.98593 +42 28.4972 +43 0 +44 13.79564 +45 28.42213 +46 0 +47 13.78921 +48 28.41215 +49 0 +50 13.81969 +51 28.42462 +52 0 +53 13.82735 +54 28.42426 +55 0 +56 13.83867 +57 28.43345 +58 0 +59 13.84676 +60 28.45397 + +Charge difference profile (A^-1): +1 0.0002873582 +2 -0.001718183 +3 0 +4 -9.013105e-05 +5 -0.001706528 +6 0 +7 -0.0004369395 +8 -0.001069754 +9 0 +10 -0.001479231 +11 0.0008365385 +12 0 +13 -0.00154054 +14 0.002666851 +15 0 +16 -0.001258805 +17 0.004851277 +18 0 +19 -0.001272655 +20 0.008943157 +21 0 +22 -0.00178823 +23 0.01691653 +24 0 +25 -0.002050242 +26 0.0296118 +27 0 +28 -0.003488675 +29 0.05596517 +30 0 +31 -0.007275588 +32 0.1487117 +33 0 +34 -0.008163084 +35 0.8581792 +36 0 +37 -4.953383 +38 -1.044713 +39 -0.2976077 +40 0 +41 -0.1755788 +42 -0.07462791 +43 0 +44 0.02066065 +45 0.003260403 +46 0 +47 0.02113867 +48 0.01041968 +49 0 +50 -0.003393687 +51 0.0007658097 +52 0 +53 -0.017001 +54 -0.001694542 +55 0 +56 -0.02236439 +57 -0.008062579 +58 0 +59 -0.03641405 +60 -0.03139955 + + +Inner cycle number 1: +Max det_pot = 0.005236458 + +Inner cycle number 2: +Max det_pot = 0.002196192 + +Inner cycle number 3: +Max det_pot = 0.001994698 + +Inner cycle number 4: +Max det_pot = 0.001810198 + +Inner cycle number 5: +Max det_pot = 0.001641504 + +Inner cycle number 6: +Max det_pot = 0.001487484 + +Inner cycle number 7: +Max det_pot = 0.001347052 + +Inner cycle number 8: +Max det_pot = 0.001219165 + +Inner cycle number 9: +Max det_pot = 0.001102832 + +Inner cycle number 10: +Max det_pot = 0.0009971165 + +Inner cycle number 11: +Max det_pot = 0.0009011379 + +Inner cycle number 12: +Max det_pot = 0.0008140724 + +Inner cycle number 13: +Max det_pot = 0.0007351524 + +Inner cycle number 14: +Max det_pot = 0.0006636652 + +Inner cycle number 15: +Max det_pot = 0.0005989512 + +Inner cycle number 16: +Max det_pot = 0.0005404019 + +Inner cycle number 17: +Max det_pot = 0.0004874572 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007685727 +1 -0.0008131086 +2 -0.0008081513 +3 -0.0008300598 +4 -0.0008794505 +5 -0.0008764756 +6 -0.0008877201 +7 -0.0008621392 +8 -0.0008265788 +9 -0.0007891323 +10 -0.0005774998 +11 -0.0005013869 +12 -0.0003987118 +13 -6.122873e-05 +14 3.223965e-05 +15 0.0002065014 +16 0.0007060888 +17 0.0008932446 +18 0.001261033 +19 0.002164437 +20 0.002627655 +21 0.003447186 +22 0.005240786 +23 0.006390512 +24 0.008254281 +25 0.01189259 +26 0.01468967 +27 0.0187571 +28 0.02568678 +29 0.0297874 +30 0.03501163 +31 0.04193013 +32 0.03211656 +33 0.01987685 +34 -0.0002495759 +35 -0.1291553 +36 -0.3515177 +37 -0.2158646 +38 -0.05903151 +39 -0.04169857 +40 -0.02436564 +41 -0.007465442 +42 -0.002878883 +43 0.001707676 +44 0.0007720509 +45 0.0014947 +46 0.002217349 +47 0.0009325446 +48 -8.015401e-06 +49 -0.0009485754 +50 -0.0005697962 +51 -0.001577724 +52 -0.002585652 +53 -0.000979825 +54 -0.002149447 +55 -0.003319069 +56 -0.00179298 +57 -0.00389978 +58 -0.006006581 +59 -0.004358694 +Maximum potential change = 0.002095375 +Maximum charge distribution change = 0.0008779628 + +Current early stop count is: 0 + +Starting outer iteration number: 144 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998566 +2 4.000731 +3 0 +4 3.998954 +5 4.000791 +6 0 +7 3.999292 +8 4.000243 +9 0 +10 4.000344 +11 3.998247 +12 0 +13 4.000397 +14 3.996492 +15 0 +16 4.000125 +17 3.994479 +18 0 +19 4.000132 +20 3.990452 +21 0 +22 4.000661 +23 3.982373 +24 0 +25 4.000929 +26 3.969784 +27 0 +28 4.002407 +29 3.943847 +30 0 +31 4.006212 +32 3.851246 +33 0 +34 4.007056 +35 3.141029 +36 0 +37 33.37587 +38 14.86096 +39 28.72405 +40 0 +41 13.98657 +42 28.49753 +43 0 +44 13.79595 +45 28.42227 +46 0 +47 13.78921 +48 28.41216 +49 0 +50 13.81973 +51 28.42465 +52 0 +53 13.82731 +54 28.42425 +55 0 +56 13.83864 +57 28.43345 +58 0 +59 13.84671 +60 28.45393 + +Charge difference profile (A^-1): +1 0.0002820021 +2 -0.001932211 +3 0 +4 -9.661344e-05 +5 -0.002006037 +6 0 +7 -0.0004441143 +8 -0.00144436 +9 0 +10 -0.001486773 +11 0.0005383701 +12 0 +13 -0.0015485 +14 0.002306973 +15 0 +16 -0.001268019 +17 0.004306328 +18 0 +19 -0.001284057 +20 0.008346483 +21 0 +22 -0.001804295 +23 0.01641209 +24 0 +25 -0.002080271 +26 0.0290144 +27 0 +28 -0.003549963 +29 0.05493761 +30 0 +31 -0.0073636 +32 0.1475524 +33 0 +34 -0.008199211 +35 0.8577559 +36 0 +37 -4.953296 +38 -1.044662 +39 -0.2986587 +40 0 +41 -0.1762197 +42 -0.07496368 +43 0 +44 0.02034778 +45 0.003120378 +46 0 +47 0.02113868 +48 0.01041117 +49 0 +50 -0.003431336 +51 0.0007405721 +52 0 +53 -0.01696514 +54 -0.001682746 +55 0 +56 -0.02234143 +57 -0.008063766 +58 0 +59 -0.03636611 +60 -0.03136082 + + +Inner cycle number 1: +Max det_pot = 0.005279627 + +Inner cycle number 2: +Max det_pot = 0.002191796 + +Inner cycle number 3: +Max det_pot = 0.001990668 + +Inner cycle number 4: +Max det_pot = 0.001806511 + +Inner cycle number 5: +Max det_pot = 0.001638135 + +Inner cycle number 6: +Max det_pot = 0.001484412 + +Inner cycle number 7: +Max det_pot = 0.001344253 + +Inner cycle number 8: +Max det_pot = 0.001216617 + +Inner cycle number 9: +Max det_pot = 0.001100516 + +Inner cycle number 10: +Max det_pot = 0.0009950125 + +Inner cycle number 11: +Max det_pot = 0.0008992285 + +Inner cycle number 12: +Max det_pot = 0.0008123411 + +Inner cycle number 13: +Max det_pot = 0.0007335837 + +Inner cycle number 14: +Max det_pot = 0.0006622448 + +Inner cycle number 15: +Max det_pot = 0.0005976658 + +Inner cycle number 16: +Max det_pot = 0.0005392393 + +Inner cycle number 17: +Max det_pot = 0.0004864061 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007723947 +1 -0.0008197046 +2 -0.0008112026 +3 -0.0008325871 +4 -0.000886146 +5 -0.0008783729 +6 -0.000888702 +7 -0.00086807 +8 -0.0008269406 +9 -0.0007883388 +10 -0.0005807593 +11 -0.0004991954 +12 -0.0003948197 +13 -6.10421e-05 +14 3.978536e-05 +15 0.0002171121 +16 0.0007127231 +17 0.0009106048 +18 0.001283558 +19 0.002184478 +20 0.002662666 +21 0.003491911 +22 0.005289765 +23 0.006461534 +24 0.008343026 +25 0.01199211 +26 0.01481535 +27 0.01889787 +28 0.02581621 +29 0.02989395 +30 0.03506073 +31 0.04185276 +32 0.03184997 +33 0.01936897 +34 -0.001068114 +35 -0.1303639 +36 -0.3533992 +37 -0.2171144 +38 -0.05962624 +39 -0.0421172 +40 -0.02460817 +41 -0.00755043 +42 -0.00292356 +43 0.001703311 +44 0.0007787633 +45 0.001506687 +46 0.00223461 +47 0.0009404755 +48 -2.599995e-06 +49 -0.0009456755 +50 -0.0005731924 +51 -0.00158347 +52 -0.002593747 +53 -0.0009887652 +54 -0.002161402 +55 -0.003334039 +56 -0.001808595 +57 -0.003921596 +58 -0.006034597 +59 -0.004388828 +Maximum potential change = 0.002091052 +Maximum charge distribution change = 0.001288056 + +Current early stop count is: 0 + +Starting outer iteration number: 145 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998572 +2 4.001197 +3 0 +4 3.998961 +5 4.001511 +6 0 +7 3.999301 +8 4.001228 +9 0 +10 4.000352 +11 3.998881 +12 0 +13 4.000406 +14 3.997371 +15 0 +16 4.000136 +17 3.996169 +18 0 +19 4.000145 +20 3.992211 +21 0 +22 4.000679 +23 3.983678 +24 0 +25 4.000961 +26 3.971293 +27 0 +28 4.002471 +29 3.947573 +30 0 +31 4.006302 +32 3.855608 +33 0 +34 4.007095 +35 3.143387 +36 0 +37 33.37919 +38 14.86618 +39 28.72744 +40 0 +41 13.98732 +42 28.49807 +43 0 +44 13.79768 +45 28.42304 +46 0 +47 13.78954 +48 28.41235 +49 0 +50 13.82065 +51 28.42504 +52 0 +53 13.82737 +54 28.42432 +55 0 +56 13.83899 +57 28.43361 +58 0 +59 13.84672 +60 28.45392 + +Charge difference profile (A^-1): +1 0.0002760304 +2 -0.002398468 +3 0 +4 -0.0001039349 +5 -0.002726431 +6 0 +7 -0.0004522287 +8 -0.002429183 +9 0 +10 -0.001495368 +11 -9.619869e-05 +12 0 +13 -0.001557596 +14 0.001427491 +15 0 +16 -0.001278569 +17 0.002616324 +18 0 +19 -0.001297067 +20 0.006587706 +21 0 +22 -0.001822037 +23 0.01510727 +24 0 +25 -0.00211232 +26 0.02750595 +27 0 +28 -0.003613426 +29 0.05121186 +30 0 +31 -0.00745406 +32 0.1431903 +33 0 +34 -0.008237474 +35 0.8553974 +36 0 +37 -4.956619 +38 -1.049876 +39 -0.3020526 +40 0 +41 -0.1769717 +42 -0.07550241 +43 0 +44 0.01862267 +45 0.002346084 +46 0 +47 0.02080955 +48 0.01021526 +49 0 +50 -0.004348094 +51 0.0003516286 +52 0 +53 -0.01702153 +54 -0.001754828 +55 0 +56 -0.02269361 +57 -0.00821765 +58 0 +59 -0.03636798 +60 -0.03135075 + + +Inner cycle number 1: +Max det_pot = 0.005331724 + +Inner cycle number 2: +Max det_pot = 0.002189619 + +Inner cycle number 3: +Max det_pot = 0.001988674 + +Inner cycle number 4: +Max det_pot = 0.001804687 + +Inner cycle number 5: +Max det_pot = 0.001636469 + +Inner cycle number 6: +Max det_pot = 0.001482891 + +Inner cycle number 7: +Max det_pot = 0.001342868 + +Inner cycle number 8: +Max det_pot = 0.001215357 + +Inner cycle number 9: +Max det_pot = 0.00109937 + +Inner cycle number 10: +Max det_pot = 0.0009939724 + +Inner cycle number 11: +Max det_pot = 0.0008982848 + +Inner cycle number 12: +Max det_pot = 0.0008114855 + +Inner cycle number 13: +Max det_pot = 0.0007328085 + +Inner cycle number 14: +Max det_pot = 0.0006615429 + +Inner cycle number 15: +Max det_pot = 0.0005970307 + +Inner cycle number 16: +Max det_pot = 0.0005386649 + +Inner cycle number 17: +Max det_pot = 0.0004858869 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007767672 +1 -0.0008281824 +2 -0.0008147403 +3 -0.000835614 +4 -0.0008957731 +5 -0.0008809488 +6 -0.0008903364 +7 -0.0008780886 +8 -0.0008281245 +9 -0.0007880758 +10 -0.0005865258 +11 -0.0004976226 +12 -0.0003915241 +13 -6.443225e-05 +14 4.651736e-05 +15 0.0002267865 +16 0.0007121712 +17 0.0009266689 +18 0.001305053 +19 0.002197139 +20 0.002696405 +21 0.003535832 +22 0.005333486 +23 0.006531542 +24 0.008430771 +25 0.0120853 +26 0.01493912 +27 0.01903569 +28 0.02592763 +29 0.02999516 +30 0.03510401 +31 0.04175173 +32 0.03157628 +33 0.01885566 +34 -0.001904082 +35 -0.1315829 +36 -0.355279 +37 -0.2183713 +38 -0.06022474 +39 -0.04253829 +40 -0.02485184 +41 -0.007636126 +42 -0.002969954 +43 0.001696218 +44 0.0007848886 +45 0.001518089 +46 0.002251289 +47 0.000948277 +48 2.051638e-06 +49 -0.0009441737 +50 -0.0005768673 +51 -0.001589396 +52 -0.002601926 +53 -0.0009977667 +54 -0.002173648 +55 -0.003349528 +56 -0.001824342 +57 -0.003943471 +58 -0.0060626 +59 -0.004418946 +Maximum potential change = 0.002088914 +Maximum charge distribution change = 0.005793288 + +Current early stop count is: 0 + +Starting outer iteration number: 146 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998577 +2 4.001486 +3 0 +4 3.998968 +5 4.001903 +6 0 +7 3.999308 +8 4.001698 +9 0 +10 4.000361 +11 3.999293 +12 0 +13 4.000415 +14 3.99784 +15 0 +16 4.000147 +17 3.996788 +18 0 +19 4.00016 +20 3.992914 +21 0 +22 4.000698 +23 3.984317 +24 0 +25 4.000994 +26 3.972053 +27 0 +28 4.002537 +29 3.94857 +30 0 +31 4.006397 +32 3.856711 +33 0 +34 4.007136 +35 3.143891 +36 0 +37 33.37861 +38 14.86554 +39 28.7282 +40 0 +41 13.98796 +42 28.49845 +43 0 +44 13.79813 +45 28.42321 +46 0 +47 13.78957 +48 28.41246 +49 0 +50 13.82105 +51 28.42518 +52 0 +53 13.82742 +54 28.42444 +55 0 +56 13.8394 +57 28.43375 +58 0 +59 13.84679 +60 28.45403 + +Charge difference profile (A^-1): +1 0.000271288 +2 -0.002687834 +3 0 +4 -0.0001105304 +5 -0.003117948 +6 0 +7 -0.0004600021 +8 -0.00289891 +9 0 +10 -0.00150369 +11 -0.0005081422 +12 0 +13 -0.001566547 +14 0.0009584677 +15 0 +16 -0.001289738 +17 0.001997318 +18 0 +19 -0.001311288 +20 0.005884615 +21 0 +22 -0.001841133 +23 0.01446813 +24 0 +25 -0.002145923 +26 0.0267452 +27 0 +28 -0.003680296 +29 0.05021522 +30 0 +31 -0.007548753 +32 0.1420878 +33 0 +34 -0.008279364 +35 0.8548937 +36 0 +37 -4.956036 +38 -1.049237 +39 -0.3028105 +40 0 +41 -0.1776122 +42 -0.0758788 +43 0 +44 0.01816986 +45 0.002175763 +46 0 +47 0.02077761 +48 0.01011183 +49 0 +50 -0.004749187 +51 0.0002067374 +52 0 +53 -0.01707526 +54 -0.001873832 +55 0 +56 -0.0230981 +57 -0.008366026 +58 0 +59 -0.03643908 +60 -0.03145577 + + +Inner cycle number 1: +Max det_pot = 0.005383234 + +Inner cycle number 2: +Max det_pot = 0.002185008 + +Inner cycle number 3: +Max det_pot = 0.001984448 + +Inner cycle number 4: +Max det_pot = 0.00180082 + +Inner cycle number 5: +Max det_pot = 0.001632937 + +Inner cycle number 6: +Max det_pot = 0.001479669 + +Inner cycle number 7: +Max det_pot = 0.001339932 + +Inner cycle number 8: +Max det_pot = 0.001212685 + +Inner cycle number 9: +Max det_pot = 0.001096941 + +Inner cycle number 10: +Max det_pot = 0.0009917662 + +Inner cycle number 11: +Max det_pot = 0.0008962828 + +Inner cycle number 12: +Max det_pot = 0.0008096702 + +Inner cycle number 13: +Max det_pot = 0.0007311638 + +Inner cycle number 14: +Max det_pot = 0.0006600536 + +Inner cycle number 15: +Max det_pot = 0.000595683 + +Inner cycle number 16: +Max det_pot = 0.000537446 + +Inner cycle number 17: +Max det_pot = 0.0004847849 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007816749 +1 -0.0008374824 +2 -0.0008187625 +3 -0.0008391279 +4 -0.0009063993 +5 -0.0008841725 +6 -0.0008925932 +7 -0.0008892155 +8 -0.0008300557 +9 -0.0007883576 +10 -0.0005934409 +11 -0.0004966713 +12 -0.0003888137 +13 -6.899372e-05 +14 5.247345e-05 +15 0.0002356216 +16 0.0007105048 +17 0.0009416413 +18 0.001325598 +19 0.002208444 +20 0.002729069 +21 0.003578968 +22 0.00537581 +23 0.006600621 +24 0.008517539 +25 0.0121765 +26 0.01506107 +27 0.01917087 +28 0.02603637 +29 0.03009172 +30 0.03514188 +31 0.04164567 +32 0.0312961 +33 0.01833719 +34 -0.002744111 +35 -0.132803 +36 -0.3571545 +37 -0.2196264 +38 -0.06082491 +39 -0.04296069 +40 -0.02509648 +41 -0.007722396 +42 -0.003016923 +43 0.00168855 +44 0.000790921 +45 0.001529404 +46 0.002267887 +47 0.0009560316 +48 6.440861e-06 +49 -0.0009431499 +50 -0.000580614 +51 -0.001595392 +52 -0.002610169 +53 -0.001006858 +54 -0.002186208 +55 -0.003365557 +56 -0.001840205 +57 -0.003965446 +58 -0.006090688 +59 -0.00444913 +Maximum potential change = 0.002084381 +Maximum charge distribution change = 0.001225059 + +Current early stop count is: 0 + +Starting outer iteration number: 147 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998586 +2 4.002074 +3 0 +4 3.998979 +5 4.002718 +6 0 +7 3.999321 +8 4.002713 +9 0 +10 4.000374 +11 4.000091 +12 0 +13 4.000429 +14 3.998809 +15 0 +16 4.000164 +17 3.998274 +18 0 +19 4.00018 +20 3.99452 +21 0 +22 4.000723 +23 3.98565 +24 0 +25 4.001034 +26 3.973595 +27 0 +28 4.002611 +29 3.951316 +30 0 +31 4.006498 +32 3.859851 +33 0 +34 4.007185 +35 3.145754 +36 0 +37 33.38026 +38 14.86796 +39 28.73033 +40 0 +41 13.98868 +42 28.49892 +43 0 +44 13.79922 +45 28.42368 +46 0 +47 13.78977 +48 28.41263 +49 0 +50 13.82174 +51 28.42546 +52 0 +53 13.8275 +54 28.42457 +55 0 +56 13.83984 +57 28.43393 +58 0 +59 13.84685 +60 28.45411 + +Charge difference profile (A^-1): +1 0.0002625193 +2 -0.003275061 +3 0 +4 -0.0001217416 +5 -0.003932664 +6 0 +7 -0.0004726609 +8 -0.003914067 +9 0 +10 -0.001516849 +11 -0.001306024 +12 0 +13 -0.001580577 +14 -1.077925e-05 +15 0 +16 -0.001306417 +17 0.0005108071 +18 0 +19 -0.001331389 +20 0.004278162 +21 0 +22 -0.001866121 +23 0.01313493 +24 0 +25 -0.00218583 +26 0.02520351 +27 0 +28 -0.003753692 +29 0.04746896 +30 0 +31 -0.007650046 +32 0.1389474 +33 0 +34 -0.008327607 +35 0.8530314 +36 0 +37 -4.957692 +38 -1.05166 +39 -0.304937 +40 0 +41 -0.178328 +42 -0.07635375 +43 0 +44 0.0170826 +45 0.001709923 +46 0 +47 0.02057578 +48 0.009942358 +49 0 +50 -0.005440297 +51 -6.750478e-05 +52 0 +53 -0.01714882 +54 -0.001995487 +55 0 +56 -0.02354087 +57 -0.008538768 +58 0 +59 -0.03650398 +60 -0.03153715 + + +Inner cycle number 1: +Max det_pot = 0.005440932 + +Inner cycle number 2: +Max det_pot = 0.002181864 + +Inner cycle number 3: +Max det_pot = 0.001981566 + +Inner cycle number 4: +Max det_pot = 0.001798184 + +Inner cycle number 5: +Max det_pot = 0.001630528 + +Inner cycle number 6: +Max det_pot = 0.001477472 + +Inner cycle number 7: +Max det_pot = 0.001337931 + +Inner cycle number 8: +Max det_pot = 0.001210864 + +Inner cycle number 9: +Max det_pot = 0.001095286 + +Inner cycle number 10: +Max det_pot = 0.0009902628 + +Inner cycle number 11: +Max det_pot = 0.0008949186 + +Inner cycle number 12: +Max det_pot = 0.0008084334 + +Inner cycle number 13: +Max det_pot = 0.0007300432 + +Inner cycle number 14: +Max det_pot = 0.000659039 + +Inner cycle number 15: +Max det_pot = 0.0005947649 + +Inner cycle number 16: +Max det_pot = 0.0005366156 + +Inner cycle number 17: +Max det_pot = 0.0004840343 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007873631 +1 -0.0008490816 +2 -0.0008234719 +3 -0.0008433361 +4 -0.0009201518 +5 -0.0008883184 +6 -0.0008957303 +7 -0.0009042437 +8 -0.0008330584 +9 -0.0007894014 +10 -0.0006033969 +11 -0.0004966031 +12 -0.0003869344 +13 -7.725452e-05 +14 5.731316e-05 +15 0.0002432473 +16 0.0007031206 +17 0.0009550063 +18 0.001344781 +19 0.002213638 +20 0.00276012 +21 0.003620966 +22 0.005413169 +23 0.006668307 +24 0.008602946 +25 0.01226168 +26 0.0151806 +27 0.01930274 +28 0.02613273 +29 0.03018257 +30 0.03517351 +31 0.04152309 +32 0.03100848 +33 0.0178128 +34 -0.003597433 +35 -0.1340304 +36 -0.3590273 +37 -0.2208847 +38 -0.06142793 +39 -0.04338507 +40 -0.02534221 +41 -0.007809327 +42 -0.003065084 +43 0.00167916 +44 0.0007965924 +45 0.001540347 +46 0.002284102 +47 0.0009636811 +48 1.02828e-05 +49 -0.0009431155 +50 -0.0005845487 +51 -0.001601529 +52 -0.002618509 +53 -0.00101604 +54 -0.002199106 +55 -0.003382171 +56 -0.001856203 +57 -0.003987522 +58 -0.00611884 +59 -0.004479355 +Maximum potential change = 0.002081291 +Maximum charge distribution change = 0.003489322 + +Current early stop count is: 0 + +Starting outer iteration number: 148 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998629 +2 4.002119 +3 0 +4 3.999025 +5 4.002657 +6 0 +7 3.999369 +8 4.002496 +9 0 +10 4.000422 +11 4.000183 +12 0 +13 4.000478 +14 3.998718 +15 0 +16 4.000216 +17 3.997511 +18 0 +19 4.000236 +20 3.993856 +21 0 +22 4.000785 +23 3.985415 +24 0 +25 4.00111 +26 3.973392 +27 0 +28 4.002721 +29 3.948956 +30 0 +31 4.006636 +32 3.856985 +33 0 +34 4.00727 +35 3.143943 +36 0 +37 33.37735 +38 14.86226 +39 28.72885 +40 0 +41 13.98926 +42 28.49904 +43 0 +44 13.79766 +45 28.42298 +46 0 +47 13.7894 +48 28.41239 +49 0 +50 13.82051 +51 28.42496 +52 0 +53 13.82732 +54 28.42442 +55 0 +56 13.83922 +57 28.43369 +58 0 +59 13.84672 +60 28.45401 + +Charge difference profile (A^-1): +1 0.0002192538 +2 -0.003319944 +3 0 +4 -0.0001679988 +5 -0.003872064 +6 0 +7 -0.00052071 +8 -0.00369739 +9 0 +10 -0.00156536 +11 -0.00139764 +12 0 +13 -0.001630099 +14 8.08185e-05 +15 0 +16 -0.001358991 +17 0.001273918 +18 0 +19 -0.00138761 +20 0.004942851 +21 0 +22 -0.001927585 +23 0.01336973 +24 0 +25 -0.002262043 +26 0.02540681 +27 0 +28 -0.003864181 +29 0.04982845 +30 0 +31 -0.007788027 +32 0.141814 +33 0 +34 -0.008412595 +35 0.8548421 +36 0 +37 -4.954779 +38 -1.045959 +39 -0.3034629 +40 0 +41 -0.1789125 +42 -0.07647 +43 0 +44 0.01864107 +45 0.002404141 +46 0 +47 0.02095003 +48 0.01018431 +49 0 +50 -0.004206919 +51 0.0004272625 +52 0 +53 -0.01697698 +54 -0.001850529 +55 0 +56 -0.02292356 +57 -0.008303945 +58 0 +59 -0.03637316 +60 -0.03143822 + + +Inner cycle number 1: +Max det_pot = 0.005490551 + +Inner cycle number 2: +Max det_pot = 0.002175816 + +Inner cycle number 3: +Max det_pot = 0.001976023 + +Inner cycle number 4: +Max det_pot = 0.001793112 + +Inner cycle number 5: +Max det_pot = 0.001625895 + +Inner cycle number 6: +Max det_pot = 0.001473245 + +Inner cycle number 7: +Max det_pot = 0.001334079 + +Inner cycle number 8: +Max det_pot = 0.001207359 + +Inner cycle number 9: +Max det_pot = 0.001092099 + +Inner cycle number 10: +Max det_pot = 0.0009873686 + +Inner cycle number 11: +Max det_pot = 0.0008922923 + +Inner cycle number 12: +Max det_pot = 0.000806052 + +Inner cycle number 13: +Max det_pot = 0.0007278854 + +Inner cycle number 14: +Max det_pot = 0.0006570852 + +Inner cycle number 15: +Max det_pot = 0.0005929967 + +Inner cycle number 16: +Max det_pot = 0.0005350164 + +Inner cycle number 17: +Max det_pot = 0.0004825885 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0007938029 +1 -0.0008601612 +2 -0.000828706 +3 -0.0008482435 +4 -0.000932526 +5 -0.0008930816 +6 -0.0008996569 +7 -0.0009168789 +8 -0.0008366897 +9 -0.0007912528 +10 -0.0006127126 +11 -0.0004971991 +12 -0.0003858511 +13 -8.376215e-05 +14 6.143502e-05 +15 0.0002500258 +16 0.0007013909 +17 0.0009676843 +18 0.001362986 +19 0.002224242 +20 0.002790467 +21 0.003662013 +22 0.005453594 +23 0.006735199 +24 0.008687197 +25 0.0123498 +26 0.01529849 +27 0.01943243 +28 0.02624243 +29 0.0302701 +30 0.03520043 +31 0.04141472 +32 0.03071581 +33 0.01728363 +34 -0.004440403 +35 -0.1352493 +36 -0.3608945 +37 -0.2221345 +38 -0.06203105 +39 -0.04380993 +40 -0.02558881 +41 -0.007896645 +42 -0.003112248 +43 0.001672149 +44 0.0008027914 +45 0.001551814 +46 0.002300837 +47 0.0009715402 +48 1.521094e-05 +49 -0.0009411183 +50 -0.0005880862 +51 -0.001607327 +52 -0.002626568 +53 -0.001025111 +54 -0.002211438 +55 -0.003397765 +56 -0.001872031 +57 -0.004009397 +58 -0.006146762 +59 -0.004509488 +Maximum potential change = 0.002075343 +Maximum charge distribution change = 0.006334467 + +Current early stop count is: 0 + +Starting outer iteration number: 149 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998596 +2 4.003101 +3 0 +4 3.998995 +5 4.004008 +6 0 +7 3.999341 +8 4.004169 +9 0 +10 4.000395 +11 4.001499 +12 0 +13 4.000452 +14 4.000314 +15 0 +16 4.000192 +17 3.99995 +18 0 +19 4.000215 +20 3.996477 +21 0 +22 4.000769 +23 3.98758 +24 0 +25 4.00111 +26 3.975866 +27 0 +28 4.002753 +29 3.953379 +30 0 +31 4.006694 +32 3.862036 +33 0 +34 4.007275 +35 3.147222 +36 0 +37 33.37844 +38 14.86464 +39 28.73096 +40 0 +41 13.98992 +42 28.49948 +43 0 +44 13.79883 +45 28.42351 +46 0 +47 13.78957 +48 28.41253 +49 0 +50 13.82116 +51 28.42524 +52 0 +53 13.82737 +54 28.42449 +55 0 +56 13.83952 +57 28.43382 +58 0 +59 13.84674 +60 28.45403 + +Charge difference profile (A^-1): +1 0.0002519522 +2 -0.004302625 +3 0 +4 -0.0001381542 +5 -0.005223368 +6 0 +7 -0.0004923242 +8 -0.005370436 +9 0 +10 -0.001537607 +11 -0.002713694 +12 0 +13 -0.001603249 +14 -0.001515687 +15 0 +16 -0.00133456 +17 -0.001165374 +18 0 +19 -0.001366631 +20 0.002321747 +21 0 +22 -0.001911703 +23 0.01120522 +24 0 +25 -0.002261529 +26 0.02293252 +27 0 +28 -0.003895785 +29 0.04540566 +30 0 +31 -0.00784543 +32 0.1367631 +33 0 +34 -0.008417775 +35 0.8515632 +36 0 +37 -4.955866 +38 -1.048338 +39 -0.3055723 +40 0 +41 -0.1795679 +42 -0.07691152 +43 0 +44 0.01747504 +45 0.00187671 +46 0 +47 0.02077381 +48 0.01004312 +49 0 +50 -0.004856607 +51 0.0001511918 +52 0 +53 -0.01702048 +54 -0.001922495 +55 0 +56 -0.02322055 +57 -0.008430877 +58 0 +59 -0.03638973 +60 -0.03145614 + + +Inner cycle number 1: +Max det_pot = 0.005548691 + +Inner cycle number 2: +Max det_pot = 0.00217238 + +Inner cycle number 3: +Max det_pot = 0.001972874 + +Inner cycle number 4: +Max det_pot = 0.001790232 + +Inner cycle number 5: +Max det_pot = 0.001623264 + +Inner cycle number 6: +Max det_pot = 0.001470846 + +Inner cycle number 7: +Max det_pot = 0.001331893 + +Inner cycle number 8: +Max det_pot = 0.00120537 + +Inner cycle number 9: +Max det_pot = 0.001090291 + +Inner cycle number 10: +Max det_pot = 0.0009857268 + +Inner cycle number 11: +Max det_pot = 0.0008908027 + +Inner cycle number 12: +Max det_pot = 0.0008047015 + +Inner cycle number 13: +Max det_pot = 0.0007266619 + +Inner cycle number 14: +Max det_pot = 0.0006559774 + +Inner cycle number 15: +Max det_pot = 0.0005919943 + +Inner cycle number 16: +Max det_pot = 0.0005341098 + +Inner cycle number 17: +Max det_pot = 0.000481769 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008010488 +1 -0.0008754882 +2 -0.0008348768 +3 -0.0008537991 +4 -0.0009507417 +5 -0.0008990662 +6 -0.0009044458 +7 -0.0009368485 +8 -0.0008417149 +9 -0.0007938529 +10 -0.0006275943 +11 -0.0004990061 +12 -0.0003855948 +13 -9.71715e-05 +14 6.408671e-05 +15 0.0002555815 +16 0.0006886372 +17 0.0009783717 +18 0.001379772 +19 0.002223179 +20 0.00281876 +21 0.003701852 +22 0.005484693 +23 0.006800223 +24 0.008769969 +25 0.01242702 +26 0.01541338 +27 0.01955874 +28 0.02632957 +29 0.03035147 +30 0.03522109 +31 0.04127801 +32 0.03041556 +33 0.01674842 +34 -0.005306733 +35 -0.1364819 +36 -0.362759 +37 -0.2233883 +38 -0.06263716 +39 -0.04423679 +40 -0.02583643 +41 -0.007984618 +42 -0.003160816 +43 0.001662986 +44 0.0008085202 +45 0.001562843 +46 0.002317165 +47 0.0009792904 +48 1.949447e-05 +49 -0.0009403014 +50 -0.0005918588 +51 -0.001613286 +52 -0.002634714 +53 -0.001034253 +54 -0.002224067 +55 -0.003413881 +56 -0.001887988 +57 -0.004031348 +58 -0.006174707 +59 -0.00453963 +Maximum potential change = 0.002071968 +Maximum charge distribution change = 0.005612087 + +Current early stop count is: 0 + +Starting outer iteration number: 150 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998582 +2 4.002957 +3 0 +4 3.998984 +5 4.003734 +6 0 +7 3.999331 +8 4.003742 +9 0 +10 4.000386 +11 4.00137 +12 0 +13 4.000444 +14 4.000001 +15 0 +16 4.000186 +17 3.998997 +18 0 +19 4.000212 +20 3.995609 +21 0 +22 4.000772 +23 3.987125 +24 0 +25 4.001128 +26 3.97545 +27 0 +28 4.002803 +29 3.950977 +30 0 +31 4.006769 +32 3.859179 +33 0 +34 4.007299 +35 3.145287 +36 0 +37 33.37231 +38 14.85627 +39 28.72827 +40 0 +41 13.99033 +42 28.49952 +43 0 +44 13.79727 +45 28.42282 +46 0 +47 13.78907 +48 28.4123 +49 0 +50 13.82018 +51 28.42484 +52 0 +53 13.82722 +54 28.4244 +55 0 +56 13.83916 +57 28.43368 +58 0 +59 13.84664 +60 28.45398 + +Charge difference profile (A^-1): +1 0.0002659872 +2 -0.004158434 +3 0 +4 -0.0001269174 +5 -0.004948697 +6 0 +7 -0.0004825066 +8 -0.004943147 +9 0 +10 -0.001529005 +11 -0.00258528 +12 0 +13 -0.001595201 +14 -0.001202258 +15 0 +16 -0.001328512 +17 -0.0002123691 +18 0 +19 -0.001363968 +20 0.00318935 +21 0 +22 -0.001914969 +23 0.01165959 +24 0 +25 -0.002279526 +26 0.02334877 +27 0 +28 -0.003946147 +29 0.04780778 +30 0 +31 -0.007920836 +32 0.1396198 +33 0 +34 -0.008441571 +35 0.8534982 +36 0 +37 -4.94974 +38 -1.039964 +39 -0.3028858 +40 0 +41 -0.1799845 +42 -0.07695138 +43 0 +44 0.01903135 +45 0.002571033 +46 0 +47 0.021281 +48 0.01026917 +49 0 +50 -0.003877807 +51 0.0005458565 +52 0 +53 -0.01687459 +54 -0.001832419 +55 0 +56 -0.02285481 +57 -0.008288205 +58 0 +59 -0.03629584 +60 -0.03141026 + + +Inner cycle number 1: +Max det_pot = 0.005595796 + +Inner cycle number 2: +Max det_pot = 0.002164365 + +Inner cycle number 3: +Max det_pot = 0.001965529 + +Inner cycle number 4: +Max det_pot = 0.001783512 + +Inner cycle number 5: +Max det_pot = 0.001617126 + +Inner cycle number 6: +Max det_pot = 0.001465246 + +Inner cycle number 7: +Max det_pot = 0.001326791 + +Inner cycle number 8: +Max det_pot = 0.001200727 + +Inner cycle number 9: +Max det_pot = 0.00108607 + +Inner cycle number 10: +Max det_pot = 0.0009818935 + +Inner cycle number 11: +Max det_pot = 0.0008873242 + +Inner cycle number 12: +Max det_pot = 0.0008015476 + +Inner cycle number 13: +Max det_pot = 0.0007238043 + +Inner cycle number 14: +Max det_pot = 0.00065339 + +Inner cycle number 15: +Max det_pot = 0.0005896529 + +Inner cycle number 16: +Max det_pot = 0.0005319921 + +Inner cycle number 17: +Max det_pot = 0.0004798546 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008087952 +1 -0.0008890295 +2 -0.0008415775 +3 -0.000859815 +4 -0.0009660774 +5 -0.000905672 +6 -0.0009097915 +7 -0.0009528642 +8 -0.0008473706 +9 -0.0007970505 +10 -0.0006402894 +11 -0.0005015059 +12 -0.0003859169 +13 -0.0001072183 +14 6.599816e-05 +15 0.0002605305 +16 0.0006831323 +17 0.0009883785 +18 0.001395798 +19 0.002229264 +20 0.00284633 +21 0.003740925 +22 0.005520599 +23 0.006864381 +24 0.008851739 +25 0.01250898 +26 0.01552653 +27 0.01968311 +28 0.02643119 +29 0.03042959 +30 0.03523736 +31 0.04115658 +32 0.03011042 +33 0.01620871 +34 -0.006160533 +35 -0.1377038 +36 -0.3646159 +37 -0.2246299 +38 -0.06324245 +39 -0.04466356 +40 -0.02608468 +41 -0.008072924 +42 -0.003208359 +43 0.001656205 +44 0.0008147822 +45 0.001574496 +46 0.002334209 +47 0.0009872373 +48 2.466011e-05 +49 -0.0009379171 +50 -0.0005953075 +51 -0.001618966 +52 -0.002642625 +53 -0.001043328 +54 -0.002236355 +55 -0.003429382 +56 -0.001903845 +57 -0.004053166 +58 -0.006202486 +59 -0.004569723 +Maximum potential change = 0.002064089 +Maximum charge distribution change = 0.009304218 + +Current early stop count is: 0 + +Starting outer iteration number: 151 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998578 +2 4.003404 +3 0 +4 3.998983 +5 4.004324 +6 0 +7 3.999331 +8 4.004437 +9 0 +10 4.000387 +11 4.002052 +12 0 +13 4.000445 +14 4.00073 +15 0 +16 4.000189 +17 3.999814 +18 0 +19 4.000219 +20 3.996618 +21 0 +22 4.000785 +23 3.988141 +24 0 +25 4.001156 +26 3.976714 +27 0 +28 4.002862 +29 3.952089 +30 0 +31 4.006851 +32 3.860417 +33 0 +34 4.007329 +35 3.146159 +36 0 +37 33.37041 +38 14.85367 +39 28.72815 +40 0 +41 13.99089 +42 28.49976 +43 0 +44 13.79695 +45 28.42268 +46 0 +47 13.7889 +48 28.41222 +49 0 +50 13.81982 +51 28.42471 +52 0 +53 13.82714 +54 28.42435 +55 0 +56 13.83896 +57 28.43361 +58 0 +59 13.84657 +60 28.45392 + +Charge difference profile (A^-1): +1 0.0002699311 +2 -0.004605653 +3 0 +4 -0.0001257957 +5 -0.00553936 +6 0 +7 -0.0004826808 +8 -0.005638244 +9 0 +10 -0.001530204 +11 -0.003267578 +12 0 +13 -0.001597102 +14 -0.001931067 +15 0 +16 -0.001332119 +17 -0.001029406 +18 0 +19 -0.001370694 +20 0.002180404 +21 0 +22 -0.001927635 +23 0.01064385 +24 0 +25 -0.002307178 +26 0.0220845 +27 0 +28 -0.004004643 +29 0.04669636 +30 0 +31 -0.008002901 +32 0.1383811 +33 0 +34 -0.008472367 +35 0.8526258 +36 0 +37 -4.947842 +38 -1.037365 +39 -0.3027634 +40 0 +41 -0.1805412 +42 -0.07718679 +43 0 +44 0.0193527 +45 0.002705209 +46 0 +47 0.021451 +48 0.01034823 +49 0 +50 -0.00352258 +51 0.0006772167 +52 0 +53 -0.0167918 +54 -0.001778748 +55 0 +56 -0.02265648 +57 -0.008220215 +58 0 +59 -0.03622039 +60 -0.03135205 + + +Inner cycle number 1: +Max det_pot = 0.005646975 + +Inner cycle number 2: +Max det_pot = 0.002159054 + +Inner cycle number 3: +Max det_pot = 0.001960662 + +Inner cycle number 4: +Max det_pot = 0.00177906 + +Inner cycle number 5: +Max det_pot = 0.001613059 + +Inner cycle number 6: +Max det_pot = 0.001461537 + +Inner cycle number 7: +Max det_pot = 0.001323412 + +Inner cycle number 8: +Max det_pot = 0.001197652 + +Inner cycle number 9: +Max det_pot = 0.001083275 + +Inner cycle number 10: +Max det_pot = 0.0009793551 + +Inner cycle number 11: +Max det_pot = 0.0008850211 + +Inner cycle number 12: +Max det_pot = 0.0007994594 + +Inner cycle number 13: +Max det_pot = 0.0007219125 + +Inner cycle number 14: +Max det_pot = 0.000651677 + +Inner cycle number 15: +Max det_pot = 0.0005881029 + +Inner cycle number 16: +Max det_pot = 0.0005305903 + +Inner cycle number 17: +Max det_pot = 0.0004785874 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008173244 +1 -0.0009042982 +2 -0.0008490133 +3 -0.0008665291 +4 -0.0009836559 +5 -0.0009131837 +6 -0.0009159796 +7 -0.0009715731 +8 -0.0008540116 +9 -0.0008010937 +10 -0.0006555334 +11 -0.0005049879 +12 -0.0003871003 +13 -0.0001200443 +14 6.681741e-05 +15 0.0002644867 +16 0.0006742962 +17 0.0009971674 +18 0.001410642 +19 0.002231365 +20 0.002872578 +21 0.003778852 +22 0.005552675 +23 0.006927137 +24 0.008932066 +25 0.01258586 +26 0.01563726 +27 0.01980489 +28 0.02652604 +29 0.03050338 +30 0.03524851 +31 0.04102534 +32 0.02979961 +33 0.01566382 +34 -0.007022855 +35 -0.1389295 +36 -0.3664683 +37 -0.225869 +38 -0.06384914 +39 -0.04509147 +40 -0.0263338 +41 -0.008161736 +42 -0.003256111 +43 0.001649515 +44 0.0008210711 +45 0.001586211 +46 0.002351351 +47 0.0009952446 +48 3.004125e-05 +49 -0.0009351621 +50 -0.000598677 +51 -0.001624552 +52 -0.002650426 +53 -0.001052375 +54 -0.002248499 +55 -0.003444622 +56 -0.001919678 +57 -0.004074911 +58 -0.006230145 +59 -0.004599763 +Maximum potential change = 0.00205887 +Maximum charge distribution change = 0.002887586 + +Current early stop count is: 0 + +Starting outer iteration number: 152 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998579 +2 4.004674 +3 0 +4 3.998987 +5 4.006067 +6 0 +7 3.999337 +8 4.006577 +9 0 +10 4.000394 +11 4.003851 +12 0 +13 4.000453 +14 4.00283 +15 0 +16 4.000199 +17 4.002779 +18 0 +19 4.000232 +20 3.999932 +21 0 +22 4.000804 +23 3.991038 +24 0 +25 4.00119 +26 3.980128 +27 0 +28 4.002927 +29 3.957181 +30 0 +31 4.006941 +32 3.86626 +33 0 +34 4.007367 +35 3.150346 +36 0 +37 33.37226 +38 14.85637 +39 28.73038 +40 0 +41 13.99157 +42 28.5002 +43 0 +44 13.79794 +45 28.42313 +46 0 +47 13.78907 +48 28.41234 +49 0 +50 13.82031 +51 28.42492 +52 0 +53 13.82717 +54 28.4244 +55 0 +56 13.83917 +57 28.4337 +58 0 +59 13.84658 +60 28.45393 + +Charge difference profile (A^-1): +1 0.000269518 +2 -0.005875316 +3 0 +4 -0.0001297324 +5 -0.007282603 +6 0 +7 -0.0004882235 +8 -0.007778425 +9 0 +10 -0.001536703 +11 -0.005066031 +12 0 +13 -0.001604629 +14 -0.00403147 +15 0 +16 -0.001341827 +17 -0.003993971 +18 0 +19 -0.0013839 +20 -0.001133696 +21 0 +22 -0.001946799 +23 0.007746991 +24 0 +25 -0.002341914 +26 0.01867075 +27 0 +28 -0.00407034 +29 0.04160408 +30 0 +31 -0.008092195 +32 0.1325391 +33 0 +34 -0.008509993 +35 0.8484389 +36 0 +37 -4.949688 +38 -1.04007 +39 -0.3049863 +40 0 +41 -0.18122 +42 -0.07763154 +43 0 +44 0.01836141 +45 0.002259491 +46 0 +47 0.02128015 +48 0.01022832 +49 0 +50 -0.004004 +51 0.0004728203 +52 0 +53 -0.01681892 +54 -0.001834343 +55 0 +56 -0.02286922 +57 -0.008311993 +58 0 +59 -0.03623124 +60 -0.03136463 + + +Inner cycle number 1: +Max det_pot = 0.005712118 + +Inner cycle number 2: +Max det_pot = 0.002156193 + +Inner cycle number 3: +Max det_pot = 0.001958041 + +Inner cycle number 4: +Max det_pot = 0.001776663 + +Inner cycle number 5: +Max det_pot = 0.00161087 + +Inner cycle number 6: +Max det_pot = 0.00145954 + +Inner cycle number 7: +Max det_pot = 0.001321594 + +Inner cycle number 8: +Max det_pot = 0.001195998 + +Inner cycle number 9: +Max det_pot = 0.001081772 + +Inner cycle number 10: +Max det_pot = 0.0009779898 + +Inner cycle number 11: +Max det_pot = 0.0008837824 + +Inner cycle number 12: +Max det_pot = 0.0007983365 + +Inner cycle number 13: +Max det_pot = 0.0007208952 + +Inner cycle number 14: +Max det_pot = 0.0006507561 + +Inner cycle number 15: +Max det_pot = 0.0005872696 + +Inner cycle number 16: +Max det_pot = 0.0005298367 + +Inner cycle number 17: +Max det_pot = 0.0004779062 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008272143 +1 -0.0009248478 +2 -0.0008576773 +3 -0.0008744052 +4 -0.001008412 +5 -0.0009222725 +6 -0.0009235876 +7 -0.0009991452 +8 -0.0008624466 +9 -0.0008064756 +10 -0.0006781027 +11 -0.00051012 +12 -0.0003897095 +13 -0.0001415132 +14 6.572232e-05 +15 0.0002666351 +16 0.0006529711 +17 0.001003528 +18 0.001423393 +19 0.002219663 +20 0.002896199 +21 0.00381483 +22 0.005572891 +23 0.006987343 +24 0.009010046 +25 0.0126485 +26 0.0157442 +27 0.01992261 +28 0.02659707 +29 0.03057057 +30 0.0352528 +31 0.0408644 +32 0.02948085 +33 0.01511214 +34 -0.007911557 +35 -0.140171 +36 -0.3683185 +37 -0.227112 +38 -0.06445876 +39 -0.04552137 +40 -0.02658398 +41 -0.008251198 +42 -0.003305042 +43 0.001641115 +44 0.0008269937 +45 0.001597559 +46 0.002368124 +47 0.001003173 +48 3.498328e-05 +49 -0.0009332065 +50 -0.0006021987 +51 -0.001630238 +52 -0.002658277 +53 -0.001061474 +54 -0.002260836 +55 -0.003460199 +56 -0.001935598 +57 -0.004096705 +58 -0.006257811 +59 -0.004629803 +Maximum potential change = 0.002056062 +Maximum charge distribution change = 0.006491155 + +Current early stop count is: 0 + +Starting outer iteration number: 153 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998582 +2 4.004615 +3 0 +4 3.998994 +5 4.006026 +6 0 +7 3.999346 +8 4.006552 +9 0 +10 4.000405 +11 4.003994 +12 0 +13 4.000465 +14 4.002895 +15 0 +16 4.000213 +17 4.002573 +18 0 +19 4.00025 +20 3.999963 +21 0 +22 4.000828 +23 3.991322 +24 0 +25 4.00123 +26 3.980712 +27 0 +28 4.002999 +29 3.956636 +30 0 +31 4.007036 +32 3.865706 +33 0 +34 4.007411 +35 3.149998 +36 0 +37 33.36863 +38 14.85129 +39 28.72913 +40 0 +41 13.99205 +42 28.50036 +43 0 +44 13.79708 +45 28.42275 +46 0 +47 13.78871 +48 28.4122 +49 0 +50 13.81971 +51 28.42469 +52 0 +53 13.82704 +54 28.42435 +55 0 +56 13.83896 +57 28.43362 +58 0 +59 13.8465 +60 28.4539 + +Charge difference profile (A^-1): +1 0.0002662239 +2 -0.005816258 +3 0 +4 -0.0001370495 +5 -0.007241005 +6 0 +7 -0.0004974279 +8 -0.007753308 +9 0 +10 -0.001547457 +11 -0.005208677 +12 0 +13 -0.001616276 +14 -0.004096287 +15 0 +16 -0.001355724 +17 -0.003787806 +18 0 +19 -0.001401655 +20 -0.001164467 +21 0 +22 -0.001971301 +23 0.007463129 +24 0 +25 -0.002381818 +26 0.01808669 +27 0 +28 -0.004141986 +29 0.0421492 +30 0 +31 -0.008187206 +32 0.133093 +33 0 +34 -0.008553689 +35 0.8487873 +36 0 +37 -4.946062 +38 -1.034985 +39 -0.3037424 +40 0 +41 -0.1816981 +42 -0.0777892 +43 0 +44 0.01922371 +45 0.002637303 +46 0 +47 0.02163562 +48 0.01036547 +49 0 +50 -0.003411861 +51 0.0007015872 +52 0 +53 -0.01669697 +54 -0.001776553 +55 0 +56 -0.02265417 +57 -0.008233242 +58 0 +59 -0.03615122 +60 -0.03132666 + + +Inner cycle number 1: +Max det_pot = 0.005769852 + +Inner cycle number 2: +Max det_pot = 0.002149873 + +Inner cycle number 3: +Max det_pot = 0.00195225 + +Inner cycle number 4: +Max det_pot = 0.001771365 + +Inner cycle number 5: +Max det_pot = 0.001606031 + +Inner cycle number 6: +Max det_pot = 0.001455127 + +Inner cycle number 7: +Max det_pot = 0.001317573 + +Inner cycle number 8: +Max det_pot = 0.00119234 + +Inner cycle number 9: +Max det_pot = 0.001078446 + +Inner cycle number 10: +Max det_pot = 0.00097497 + +Inner cycle number 11: +Max det_pot = 0.0008810424 + +Inner cycle number 12: +Max det_pot = 0.0007958523 + +Inner cycle number 13: +Max det_pot = 0.0007186445 + +Inner cycle number 14: +Max det_pot = 0.0006487183 + +Inner cycle number 15: +Max det_pot = 0.0005854256 + +Inner cycle number 16: +Max det_pot = 0.000528169 + +Inner cycle number 17: +Max det_pot = 0.0004763987 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008379478 +1 -0.0009436911 +2 -0.0008671208 +3 -0.0008831044 +4 -0.001030923 +5 -0.0009323453 +6 -0.0009322068 +7 -0.001024111 +8 -0.0008719781 +9 -0.0008129007 +10 -0.0006991974 +11 -0.0005163768 +12 -0.0003933796 +13 -0.0001608198 +14 6.338517e-05 +15 0.0002675805 +16 0.0006359559 +17 0.001008513 +18 0.001434667 +19 0.002211653 +20 0.002918253 +21 0.003849315 +22 0.005595243 +23 0.007045828 +24 0.00908613 +25 0.01271218 +26 0.0158483 +27 0.02003735 +28 0.02667442 +29 0.03063317 +30 0.03525155 +31 0.04070854 +32 0.02915583 +33 0.0145548 +34 -0.008795781 +35 -0.1414075 +36 -0.3701628 +37 -0.2283475 +38 -0.06506858 +39 -0.04595172 +40 -0.02683487 +41 -0.008341081 +42 -0.003353533 +43 0.001634015 +44 0.0008332081 +45 0.001609294 +46 0.002385379 +47 0.001011231 +48 4.046586e-05 +49 -0.0009302996 +50 -0.0006055238 +51 -0.001635729 +52 -0.002665933 +53 -0.001070529 +54 -0.002272966 +55 -0.003475404 +56 -0.001951468 +57 -0.004118402 +58 -0.006285335 +59 -0.0046598 +Maximum potential change = 0.002049853 +Maximum charge distribution change = 0.005649373 + +Current early stop count is: 0 + +Starting outer iteration number: 154 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998585 +2 4.005162 +3 0 +4 3.999001 +5 4.006888 +6 0 +7 3.999355 +8 4.007708 +9 0 +10 4.000415 +11 4.005132 +12 0 +13 4.000476 +14 4.004131 +15 0 +16 4.000227 +17 4.004068 +18 0 +19 4.000268 +20 4.001995 +21 0 +22 4.000853 +23 3.993387 +24 0 +25 4.001271 +26 3.983524 +27 0 +28 4.003071 +29 3.959297 +30 0 +31 4.00713 +32 3.868978 +33 0 +34 4.007454 +35 3.152646 +36 0 +37 33.36768 +38 14.84924 +39 28.72925 +40 0 +41 13.99258 +42 28.50062 +43 0 +44 13.79668 +45 28.42261 +46 0 +47 13.78841 +48 28.41212 +49 0 +50 13.81927 +51 28.42455 +52 0 +53 13.82685 +54 28.42428 +55 0 +56 13.83871 +57 28.43355 +58 0 +59 13.84636 +60 28.45384 + +Charge difference profile (A^-1): +1 0.0002632926 +2 -0.006363331 +3 0 +4 -0.000144088 +5 -0.008102889 +6 0 +7 -0.0005064462 +8 -0.008909812 +9 0 +10 -0.001557918 +11 -0.006347418 +12 0 +13 -0.001627838 +14 -0.005332625 +15 0 +16 -0.001369666 +17 -0.005283229 +18 0 +19 -0.001419554 +20 -0.00319605 +21 0 +22 -0.001996112 +23 0.005398073 +24 0 +25 -0.002422501 +26 0.01527465 +27 0 +28 -0.004214117 +29 0.0394877 +30 0 +31 -0.00828194 +32 0.1298206 +33 0 +34 -0.008597063 +35 0.8461387 +36 0 +37 -4.945107 +38 -1.032936 +39 -0.3038579 +40 0 +41 -0.1822316 +42 -0.07804878 +43 0 +44 0.01962194 +45 0.002781841 +46 0 +47 0.02194047 +48 0.01045356 +49 0 +50 -0.002964651 +51 0.0008402784 +52 0 +53 -0.01650737 +54 -0.001712924 +55 0 +56 -0.0224103 +57 -0.008164109 +58 0 +59 -0.0360139 +60 -0.03126709 + + +Inner cycle number 1: +Max det_pot = 0.005835335 + +Inner cycle number 2: +Max det_pot = 0.002145296 + +Inner cycle number 3: +Max det_pot = 0.001948056 + +Inner cycle number 4: +Max det_pot = 0.001767529 + +Inner cycle number 5: +Max det_pot = 0.001602528 + +Inner cycle number 6: +Max det_pot = 0.001451932 + +Inner cycle number 7: +Max det_pot = 0.001314663 + +Inner cycle number 8: +Max det_pot = 0.001189692 + +Inner cycle number 9: +Max det_pot = 0.00107604 + +Inner cycle number 10: +Max det_pot = 0.0009727845 + +Inner cycle number 11: +Max det_pot = 0.0008790595 + +Inner cycle number 12: +Max det_pot = 0.0007940546 + +Inner cycle number 13: +Max det_pot = 0.0007170159 + +Inner cycle number 14: +Max det_pot = 0.0006472438 + +Inner cycle number 15: +Max det_pot = 0.0005840915 + +Inner cycle number 16: +Max det_pot = 0.0005269624 + +Inner cycle number 17: +Max det_pot = 0.000475308 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008497547 +1 -0.0009645194 +2 -0.0008775589 +3 -0.0008928387 +4 -0.001056541 +5 -0.0009437383 +6 -0.0009421335 +7 -0.001053355 +8 -0.0008830537 +9 -0.0008206527 +10 -0.0007245046 +11 -0.0005241732 +12 -0.0003984287 +13 -0.0001847189 +14 5.932805e-05 +15 0.0002669019 +16 0.0006132785 +17 0.001011463 +18 0.001443926 +19 0.002195922 +20 0.002937904 +21 0.003881764 +22 0.005609771 +23 0.00710174 +24 0.009159604 +25 0.01276474 +26 0.01594844 +27 0.02014824 +28 0.02673937 +29 0.03068985 +30 0.03524376 +31 0.0405354 +32 0.02882333 +33 0.01399077 +34 -0.00969677 +35 -0.1426532 +36 -0.3720031 +37 -0.2295807 +38 -0.06567983 +39 -0.04638321 +40 -0.0270866 +41 -0.00843148 +42 -0.003402129 +43 0.001627222 +44 0.0008394811 +45 0.001621219 +46 0.002402957 +47 0.001019365 +48 4.626824e-05 +49 -0.0009268286 +50 -0.0006087496 +51 -0.001641034 +52 -0.002673318 +53 -0.001079546 +54 -0.002284903 +55 -0.00349026 +56 -0.001967306 +57 -0.004139975 +58 -0.006312645 +59 -0.00468974 +Maximum potential change = 0.002045358 +Maximum charge distribution change = 0.003636011 + +Current early stop count is: 0 + +Starting outer iteration number: 155 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998589 +2 4.005795 +3 0 +4 3.999009 +5 4.007923 +6 0 +7 3.999365 +8 4.009148 +9 0 +10 4.000427 +11 4.006445 +12 0 +13 4.00049 +14 4.00562 +15 0 +16 4.000243 +17 4.0061 +18 0 +19 4.000289 +20 4.004627 +21 0 +22 4.000882 +23 3.995908 +24 0 +25 4.001316 +26 3.986929 +27 0 +28 4.003148 +29 3.963368 +30 0 +31 4.00723 +32 3.873979 +33 0 +34 4.007502 +35 3.156372 +36 0 +37 33.3698 +38 14.85062 +39 28.73074 +40 0 +41 13.99344 +42 28.50106 +43 0 +44 13.79714 +45 28.42278 +46 0 +47 13.78849 +48 28.41216 +49 0 +50 13.81959 +51 28.42465 +52 0 +53 13.82725 +54 28.42436 +55 0 +56 13.83932 +57 28.43368 +58 0 +59 13.8469 +60 28.4539 + +Charge difference profile (A^-1): +1 0.0002596858 +2 -0.006996781 +3 0 +4 -0.0001523148 +5 -0.009137898 +6 0 +7 -0.0005170472 +8 -0.01034947 +9 0 +10 -0.001570243 +11 -0.007660131 +12 0 +13 -0.001641536 +14 -0.00682119 +15 0 +16 -0.001386142 +17 -0.007315016 +18 0 +19 -0.001440584 +20 -0.005828012 +21 0 +22 -0.002024641 +23 0.002876756 +24 0 +25 -0.002467681 +26 0.01187003 +27 0 +28 -0.004291091 +29 0.03541669 +30 0 +31 -0.008381562 +32 0.12482 +33 0 +34 -0.008645262 +35 0.842413 +36 0 +37 -4.947233 +38 -1.034321 +39 -0.3053515 +40 0 +41 -0.1830939 +42 -0.07848907 +43 0 +44 0.0191602 +45 0.00260585 +46 0 +47 0.02185474 +48 0.01040582 +49 0 +50 -0.003284069 +51 0.0007433529 +52 0 +53 -0.01689828 +54 -0.001791691 +55 0 +56 -0.02301458 +57 -0.008291461 +58 0 +59 -0.03655293 +60 -0.03133121 + + +Inner cycle number 1: +Max det_pot = 0.005909673 + +Inner cycle number 2: +Max det_pot = 0.002142727 + +Inner cycle number 3: +Max det_pot = 0.001945702 + +Inner cycle number 4: +Max det_pot = 0.001765377 + +Inner cycle number 5: +Max det_pot = 0.001600562 + +Inner cycle number 6: +Max det_pot = 0.001450139 + +Inner cycle number 7: +Max det_pot = 0.00131303 + +Inner cycle number 8: +Max det_pot = 0.001188206 + +Inner cycle number 9: +Max det_pot = 0.00107469 + +Inner cycle number 10: +Max det_pot = 0.0009715589 + +Inner cycle number 11: +Max det_pot = 0.0008779476 + +Inner cycle number 12: +Max det_pot = 0.0007930467 + +Inner cycle number 13: +Max det_pot = 0.0007161029 + +Inner cycle number 14: +Max det_pot = 0.0006464173 + +Inner cycle number 15: +Max det_pot = 0.0005833436 + +Inner cycle number 16: +Max det_pot = 0.0005262861 + +Inner cycle number 17: +Max det_pot = 0.0004746967 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008627357 +1 -0.0009873861 +2 -0.0008890922 +3 -0.000903739 +4 -0.001085513 +5 -0.0009566377 +6 -0.0009535755 +7 -0.001087443 +8 -0.0008959467 +9 -0.0008299262 +10 -0.0007541674 +11 -0.0005337432 +12 -0.0004050805 +13 -0.0002136208 +14 5.325543e-05 +15 0.0002642636 +16 0.0005834958 +17 0.001011901 +18 0.001450734 +19 0.002170994 +20 0.002954569 +21 0.003911748 +22 0.005615572 +23 0.007154512 +24 0.009229906 +25 0.01280501 +26 0.01604385 +27 0.02025448 +28 0.02678731 +29 0.03073945 +30 0.03522843 +31 0.0403393 +32 0.02848202 +33 0.0134191 +34 -0.01061831 +35 -0.1439112 +36 -0.3738414 +37 -0.2308161 +38 -0.06629342 +39 -0.04681653 +40 -0.02733964 +41 -0.008522524 +42 -0.003451509 +43 0.001619505 +44 0.0008455892 +45 0.001632931 +46 0.002420273 +47 0.001027475 +48 5.177192e-05 +49 -0.0009239313 +50 -0.0006120474 +51 -0.001646682 +52 -0.002681317 +53 -0.001088632 +54 -0.002297341 +55 -0.003506051 +56 -0.001983261 +57 -0.004162014 +58 -0.006340768 +59 -0.004719724 +Maximum potential change = 0.002042837 +Maximum charge distribution change = 0.00555617 + +Current early stop count is: 0 + +Starting outer iteration number: 156 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998595 +2 4.006126 +3 0 +4 3.999021 +5 4.008789 +6 0 +7 3.999379 +8 4.010674 +9 0 +10 4.000443 +11 4.008032 +12 0 +13 4.000507 +14 4.007326 +15 0 +16 4.000264 +17 4.00829 +18 0 +19 4.000314 +20 4.008086 +21 0 +22 4.000915 +23 3.999576 +24 0 +25 4.001367 +26 3.992486 +27 0 +28 4.003231 +29 3.968881 +30 0 +31 4.007335 +32 3.881314 +33 0 +34 4.007557 +35 3.162212 +36 0 +37 33.36689 +38 14.84866 +39 28.73091 +40 0 +41 13.99432 +42 28.50137 +43 0 +44 13.79782 +45 28.42294 +46 0 +47 13.78899 +48 28.41222 +49 0 +50 13.81953 +51 28.4246 +52 0 +53 13.82676 +54 28.4243 +55 0 +56 13.83866 +57 28.43357 +58 0 +59 13.84627 +60 28.45381 + +Charge difference profile (A^-1): +1 0.000253168 +2 -0.007327615 +3 0 +4 -0.0001635531 +5 -0.01000364 +6 0 +7 -0.0005308537 +8 -0.01187523 +9 0 +10 -0.001586352 +11 -0.009247233 +12 0 +13 -0.001659015 +14 -0.008527147 +15 0 +16 -0.001406421 +17 -0.009504754 +18 0 +19 -0.001465862 +20 -0.009287796 +21 0 +22 -0.002058356 +23 -0.0007911034 +24 0 +25 -0.00251843 +26 0.006313046 +27 0 +28 -0.004373978 +29 0.02990436 +30 0 +31 -0.008486937 +32 0.1174842 +33 0 +34 -0.008699664 +35 0.8365731 +36 0 +37 -4.944323 +38 -1.03236 +39 -0.3055212 +40 0 +41 -0.1839759 +42 -0.07880443 +43 0 +44 0.0184822 +45 0.002444833 +46 0 +47 0.02135626 +48 0.01034735 +49 0 +50 -0.003227266 +51 0.0007908744 +52 0 +53 -0.01640912 +54 -0.001727866 +55 0 +56 -0.02235481 +57 -0.008180814 +58 0 +59 -0.03592084 +60 -0.03124396 + + +Inner cycle number 1: +Max det_pot = 0.005998991 + +Inner cycle number 2: +Max det_pot = 0.002137083 + +Inner cycle number 3: +Max det_pot = 0.001940532 + +Inner cycle number 4: +Max det_pot = 0.001760648 + +Inner cycle number 5: +Max det_pot = 0.001596245 + +Inner cycle number 6: +Max det_pot = 0.001446202 + +Inner cycle number 7: +Max det_pot = 0.001309444 + +Inner cycle number 8: +Max det_pot = 0.001184943 + +Inner cycle number 9: +Max det_pot = 0.001071724 + +Inner cycle number 10: +Max det_pot = 0.0009688662 + +Inner cycle number 11: +Max det_pot = 0.0008755047 + +Inner cycle number 12: +Max det_pot = 0.0007908322 + +Inner cycle number 13: +Max det_pot = 0.0007140967 + +Inner cycle number 14: +Max det_pot = 0.000644601 + +Inner cycle number 15: +Max det_pot = 0.0005817003 + +Inner cycle number 16: +Max det_pot = 0.0005248 + +Inner cycle number 17: +Max det_pot = 0.0004733534 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008767898 +1 -0.00101075 +2 -0.0009016476 +3 -0.0009158521 +4 -0.001116806 +5 -0.0009711036 +6 -0.00096672 +7 -0.001126406 +8 -0.0009109008 +9 -0.0008409814 +10 -0.0007891975 +11 -0.0005454064 +12 -0.0004136003 +13 -0.0002481947 +14 4.483711e-05 +15 0.0002593547 +16 0.0005464802 +17 0.001009394 +18 0.001454495 +19 0.00213373 +20 0.002967402 +21 0.003938526 +22 0.005607878 +23 0.007203071 +24 0.009295869 +25 0.01282373 +26 0.01613283 +27 0.02035494 +28 0.02681291 +29 0.03078044 +30 0.03520407 +31 0.04011099 +32 0.02812989 +33 0.01283816 +34 -0.0115712 +35 -0.1451871 +36 -0.3756744 +37 -0.2320484 +38 -0.06690827 +39 -0.04725113 +40 -0.02759398 +41 -0.008614111 +42 -0.003501719 +43 0.001610673 +44 0.000851563 +45 0.001644163 +46 0.002436764 +47 0.001035561 +48 5.73203e-05 +49 -0.0009209207 +50 -0.0006152904 +51 -0.001651902 +52 -0.002688514 +53 -0.001097667 +54 -0.002309204 +55 -0.00352074 +56 -0.001999135 +57 -0.004183486 +58 -0.006367836 +59 -0.00474962 +Maximum potential change = 0.002037298 +Maximum charge distribution change = 0.008150918 + +Current early stop count is: 0 + +Starting outer iteration number: 157 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998602 +2 4.002891 +3 0 +4 3.999031 +5 4.004437 +6 0 +7 3.999393 +8 4.005457 +9 0 +10 4.000461 +11 4.003362 +12 0 +13 4.000526 +14 4.002072 +15 0 +16 4.000285 +17 4.001524 +18 0 +19 4.000341 +20 4.00029 +21 0 +22 4.000953 +23 3.992397 +24 0 +25 4.001423 +26 3.983958 +27 0 +28 4.00332 +29 3.958598 +30 0 +31 4.007447 +32 3.869487 +33 0 +34 4.007618 +35 3.151377 +36 0 +37 33.36387 +38 14.84506 +39 28.73032 +40 0 +41 13.99464 +42 28.50154 +43 0 +44 13.79729 +45 28.42275 +46 0 +47 13.78871 +48 28.41214 +49 0 +50 13.8193 +51 28.4245 +52 0 +53 13.82686 +54 28.42428 +55 0 +56 13.83867 +57 28.43354 +58 0 +59 13.84629 +60 28.45378 + +Charge difference profile (A^-1): +1 0.000246863 +2 -0.004092582 +3 0 +4 -0.0001741783 +5 -0.00565251 +6 0 +7 -0.0005444037 +8 -0.006657958 +9 0 +10 -0.001603455 +11 -0.004577169 +12 0 +13 -0.001677546 +14 -0.003273578 +15 0 +16 -0.00142755 +17 -0.002739059 +18 0 +19 -0.001492973 +20 -0.001491174 +21 0 +22 -0.002095925 +23 0.006387966 +24 0 +25 -0.002574365 +26 0.01484104 +27 0 +28 -0.004462592 +29 0.04018696 +30 0 +31 -0.008598175 +32 0.1293121 +33 0 +34 -0.008760703 +35 0.8474077 +36 0 +37 -4.941298 +38 -1.028762 +39 -0.3049264 +40 0 +41 -0.1842948 +42 -0.07897439 +43 0 +44 0.01901097 +45 0.002635113 +46 0 +47 0.02163838 +48 0.01043499 +49 0 +50 -0.002996501 +51 0.0008913672 +52 0 +53 -0.01650899 +54 -0.001713088 +55 0 +56 -0.02236788 +57 -0.008155353 +58 0 +59 -0.03594303 +60 -0.0312146 + + +Inner cycle number 1: +Max det_pot = 0.006037536 + +Inner cycle number 2: +Max det_pot = 0.002131171 + +Inner cycle number 3: +Max det_pot = 0.001935114 + +Inner cycle number 4: +Max det_pot = 0.001755692 + +Inner cycle number 5: +Max det_pot = 0.001591717 + +Inner cycle number 6: +Max det_pot = 0.001442072 + +Inner cycle number 7: +Max det_pot = 0.001305682 + +Inner cycle number 8: +Max det_pot = 0.00118152 + +Inner cycle number 9: +Max det_pot = 0.001068612 + +Inner cycle number 10: +Max det_pot = 0.00096604 + +Inner cycle number 11: +Max det_pot = 0.0008729403 + +Inner cycle number 12: +Max det_pot = 0.0007885072 + +Inner cycle number 13: +Max det_pot = 0.0007119902 + +Inner cycle number 14: +Max det_pot = 0.0006426938 + +Inner cycle number 15: +Max det_pot = 0.0005799744 + +Inner cycle number 16: +Max det_pot = 0.0005232391 + +Inner cycle number 17: +Max det_pot = 0.0004719423 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0008896607 +1 -0.001017871 +2 -0.0009132809 +3 -0.0009274442 +4 -0.001125758 +5 -0.0009844305 +6 -0.0009793874 +7 -0.0011381 +8 -0.0009245968 +9 -0.0008517783 +10 -0.0007996132 +11 -0.0005560726 +12 -0.0004217585 +13 -0.0002551504 +14 3.756517e-05 +15 0.0002550105 +16 0.0005450099 +17 0.001008402 +18 0.001458667 +19 0.002138434 +20 0.002981789 +21 0.003965424 +22 0.005639332 +23 0.0072527 +24 0.009361567 +25 0.01288987 +26 0.0162222 +27 0.02045432 +28 0.02689309 +29 0.03082049 +30 0.0351764 +31 0.0399456 +32 0.02777464 +33 0.01225429 +34 -0.01245256 +35 -0.1464157 +36 -0.3775022 +37 -0.2332759 +38 -0.06752391 +39 -0.04768634 +40 -0.02784877 +41 -0.00870614 +42 -0.003551776 +43 0.001602588 +44 0.0008576656 +45 0.001655672 +46 0.002453678 +47 0.001043735 +48 6.307163e-05 +49 -0.0009175915 +50 -0.0006184502 +51 -0.001657192 +52 -0.002695934 +53 -0.0011067 +54 -0.00232112 +55 -0.003535539 +56 -0.002015012 +57 -0.004205014 +58 -0.006395016 +59 -0.004779486 +Maximum potential change = 0.002031488 +Maximum charge distribution change = 0.01314211 + +Current early stop count is: 0 + +Starting outer iteration number: 158 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998604 +2 4.000513 +3 0 +4 3.999035 +5 4.000803 +6 0 +7 3.999397 +8 4.000524 +9 0 +10 4.000467 +11 3.998531 +12 0 +13 4.000533 +14 3.996844 +15 0 +16 4.000293 +17 3.995067 +18 0 +19 4.000353 +20 3.991541 +21 0 +22 4.000974 +23 3.98354 +24 0 +25 4.001461 +26 3.971814 +27 0 +28 4.003388 +29 3.946188 +30 0 +31 4.007535 +32 3.853784 +33 0 +34 4.007656 +35 3.137164 +36 0 +37 33.36273 +38 14.84358 +39 28.73065 +40 0 +41 13.99516 +42 28.50182 +43 0 +44 13.79724 +45 28.42275 +46 0 +47 13.78859 +48 28.41211 +49 0 +50 13.81919 +51 28.42446 +52 0 +53 13.82685 +54 28.42427 +55 0 +56 13.83865 +57 28.43353 +58 0 +59 13.84627 +60 28.45376 + +Charge difference profile (A^-1): +1 0.0002442295 +2 -0.001714827 +3 0 +4 -0.0001775628 +5 -0.002018189 +6 0 +7 -0.000548661 +8 -0.001725816 +9 0 +10 -0.00161002 +11 0.0002534474 +12 0 +13 -0.001685052 +14 0.001954153 +15 0 +16 -0.001435948 +17 0.003717437 +18 0 +19 -0.001505095 +20 0.007257826 +21 0 +22 -0.002116955 +23 0.0152453 +24 0 +25 -0.002612542 +26 0.02698467 +27 0 +28 -0.004530728 +29 0.05259665 +30 0 +31 -0.008686247 +32 0.1450147 +33 0 +34 -0.0087984 +35 0.861621 +36 0 +37 -4.940161 +38 -1.027283 +39 -0.3052593 +40 0 +41 -0.1848086 +42 -0.07925121 +43 0 +44 0.01906115 +45 0.002641803 +46 0 +47 0.02175873 +48 0.01046351 +49 0 +50 -0.002888436 +51 0.0009291369 +52 0 +53 -0.01650148 +54 -0.001701301 +55 0 +56 -0.02235107 +57 -0.008145026 +58 0 +59 -0.03592682 +60 -0.03118874 + + +Inner cycle number 1: +Max det_pot = 0.006028882 + +Inner cycle number 2: +Max det_pot = 0.002126279 + +Inner cycle number 3: +Max det_pot = 0.001930632 + +Inner cycle number 4: +Max det_pot = 0.001751591 + +Inner cycle number 5: +Max det_pot = 0.001587972 + +Inner cycle number 6: +Max det_pot = 0.001438655 + +Inner cycle number 7: +Max det_pot = 0.001302569 + +Inner cycle number 8: +Max det_pot = 0.001178687 + +Inner cycle number 9: +Max det_pot = 0.001066037 + +Inner cycle number 10: +Max det_pot = 0.0009637015 + +Inner cycle number 11: +Max det_pot = 0.0008708184 + +Inner cycle number 12: +Max det_pot = 0.0007865833 + +Inner cycle number 13: +Max det_pot = 0.0007102472 + +Inner cycle number 14: +Max det_pot = 0.0006411156 + +Inner cycle number 15: +Max det_pot = 0.0005785463 + +Inner cycle number 16: +Max det_pot = 0.0005219474 + +Inner cycle number 17: +Max det_pot = 0.0004707747 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.000900746 +1 -0.001015612 +2 -0.0009234593 +3 -0.0009378281 +4 -0.001119833 +5 -0.0009956694 +6 -0.000990525 +7 -0.00112903 +8 -0.0009356319 +9 -0.0008611583 +10 -0.0007893999 +11 -0.0005642338 +12 -0.000428354 +13 -0.0002399005 +14 3.305161e-05 +15 0.0002526402 +16 0.000570823 +17 0.00101087 +18 0.001465335 +19 0.002181247 +20 0.00300062 +21 0.003994755 +22 0.005709896 +23 0.007306629 +24 0.009430221 +25 0.01301041 +26 0.01631662 +27 0.02055582 +28 0.02702636 +29 0.03086409 +30 0.0351496 +31 0.0398476 +32 0.02742248 +33 0.01167225 +34 -0.01325683 +35 -0.147594 +36 -0.3793257 +37 -0.2345018 +38 -0.06814105 +39 -0.04812272 +40 -0.02810438 +41 -0.008798701 +42 -0.003602183 +43 0.001594336 +44 0.000863734 +45 0.001667192 +46 0.00247065 +47 0.001051941 +48 6.889179e-05 +49 -0.0009141574 +50 -0.0006215769 +51 -0.001662451 +52 -0.002703324 +53 -0.001115728 +54 -0.002333015 +55 -0.003550301 +56 -0.002030896 +57 -0.004226524 +58 -0.006422151 +59 -0.00480932 +Maximum potential change = 0.00202668 +Maximum charge distribution change = 0.01744738 + +Current early stop count is: 0 + +Starting outer iteration number: 159 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998602 +2 4.000161 +3 0 +4 3.99903 +5 4.000235 +6 0 +7 3.999391 +8 3.999732 +9 0 +10 4.000461 +11 3.997729 +12 0 +13 4.000527 +14 3.995988 +15 0 +16 4.000286 +17 3.994047 +18 0 +19 4.000347 +20 3.99009 +21 0 +22 4.000973 +23 3.98203 +24 0 +25 4.001473 +26 3.969703 +27 0 +28 4.003427 +29 3.944256 +30 0 +31 4.007591 +32 3.851255 +33 0 +34 4.00766 +35 3.134444 +36 0 +37 33.36251 +38 14.84324 +39 28.73147 +40 0 +41 13.99574 +42 28.50215 +43 0 +44 13.79745 +45 28.42285 +46 0 +47 13.78856 +48 28.41212 +49 0 +50 13.8192 +51 28.42447 +52 0 +53 13.82683 +54 28.42427 +55 0 +56 13.83866 +57 28.43354 +58 0 +59 13.84625 +60 28.45374 + +Charge difference profile (A^-1): +1 0.000246333 +2 -0.001361976 +3 0 +4 -0.0001729755 +5 -0.001449816 +6 0 +7 -0.0005424815 +8 -0.0009333809 +9 0 +10 -0.001603912 +11 0.001056318 +12 0 +13 -0.001678983 +14 0.0028109 +15 0 +16 -0.001429147 +17 0.004737811 +18 0 +19 -0.001498511 +20 0.008709057 +21 0 +22 -0.002115684 +23 0.01675468 +24 0 +25 -0.00262493 +26 0.0290958 +27 0 +28 -0.004570105 +29 0.05452892 +30 0 +31 -0.00874228 +32 0.1475441 +33 0 +34 -0.00880274 +35 0.8643408 +36 0 +37 -4.939945 +38 -1.026942 +39 -0.3060813 +40 0 +41 -0.1853954 +42 -0.0795769 +43 0 +44 0.01884944 +45 0.002542657 +46 0 +47 0.02178411 +48 0.01045473 +49 0 +50 -0.002900496 +51 0.0009188811 +52 0 +53 -0.01648471 +54 -0.001702358 +55 0 +56 -0.02236366 +57 -0.008152591 +58 0 +59 -0.03590647 +60 -0.03117138 + + +Inner cycle number 1: +Max det_pot = 0.006023529 + +Inner cycle number 2: +Max det_pot = 0.002122015 + +Inner cycle number 3: +Max det_pot = 0.001926726 + +Inner cycle number 4: +Max det_pot = 0.001748019 + +Inner cycle number 5: +Max det_pot = 0.001584709 + +Inner cycle number 6: +Max det_pot = 0.00143568 + +Inner cycle number 7: +Max det_pot = 0.001299859 + +Inner cycle number 8: +Max det_pot = 0.001176222 + +Inner cycle number 9: +Max det_pot = 0.001063797 + +Inner cycle number 10: +Max det_pot = 0.0009616671 + +Inner cycle number 11: +Max det_pot = 0.0008689727 + +Inner cycle number 12: +Max det_pot = 0.0007849101 + +Inner cycle number 13: +Max det_pot = 0.0007087314 + +Inner cycle number 14: +Max det_pot = 0.0006397433 + +Inner cycle number 15: +Max det_pot = 0.0005773046 + +Inner cycle number 16: +Max det_pot = 0.0005208245 + +Inner cycle number 17: +Max det_pot = 0.0004697597 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009105562 +1 -0.001013745 +2 -0.0009326265 +3 -0.0009473091 +4 -0.00111419 +5 -0.001005472 +6 -0.001000526 +7 -0.001120049 +8 -0.000944875 +9 -0.0008694673 +10 -0.000779092 +11 -0.0005707101 +12 -0.0004337763 +13 -0.0002246231 +14 3.04042e-05 +15 0.0002517339 +16 0.0005964906 +17 0.001015666 +18 0.001473839 +19 0.002224562 +20 0.003022377 +21 0.004025904 +22 0.005781271 +23 0.007363317 +24 0.009500956 +25 0.01313225 +26 0.01641388 +27 0.02065846 +28 0.02715804 +29 0.03090896 +30 0.03512239 +31 0.0397466 +32 0.02707194 +33 0.01109077 +34 -0.01406038 +35 -0.1487705 +36 -0.3811456 +37 -0.2357273 +38 -0.06875998 +39 -0.04856044 +40 -0.0283609 +41 -0.008891824 +42 -0.003653114 +43 0.001585596 +44 0.0008697022 +45 0.001678632 +46 0.002487561 +47 0.001060156 +48 7.46873e-05 +49 -0.0009107815 +50 -0.0006247018 +51 -0.001667695 +52 -0.002710688 +53 -0.001124762 +54 -0.002344918 +55 -0.003565074 +56 -0.002046798 +57 -0.00424802 +58 -0.006449242 +59 -0.004839128 +Maximum potential change = 0.002022494 +Maximum charge distribution change = 0.00302201 + +Current early stop count is: 0 + +Starting outer iteration number: 160 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9986 +2 3.999899 +3 0 +4 3.999025 +5 3.99987 +6 0 +7 3.999384 +8 3.999276 +9 0 +10 4.000454 +11 3.997296 +12 0 +13 4.00052 +14 3.995516 +15 0 +16 4.000277 +17 3.993468 +18 0 +19 4.000338 +20 3.989364 +21 0 +22 4.000968 +23 3.981323 +24 0 +25 4.001481 +26 3.968802 +27 0 +28 4.003462 +29 3.94333 +30 0 +31 4.007641 +32 3.850091 +33 0 +34 4.007658 +35 3.133004 +36 0 +37 33.36176 +38 14.84221 +39 28.73198 +40 0 +41 13.99632 +42 28.50245 +43 0 +44 13.79755 +45 28.42289 +46 0 +47 13.7885 +48 28.41211 +49 0 +50 13.81916 +51 28.42446 +52 0 +53 13.8268 +54 28.42427 +55 0 +56 13.83866 +57 28.43354 +58 0 +59 13.84623 +60 28.45372 + +Charge difference profile (A^-1): +1 0.0002479812 +2 -0.00109996 +3 0 +4 -0.0001680683 +5 -0.001085299 +6 0 +7 -0.0005354363 +8 -0.0004770216 +9 0 +10 -0.001596557 +11 0.001488629 +12 0 +13 -0.001671387 +14 0.003282759 +15 0 +16 -0.001420369 +17 0.005316971 +18 0 +19 -0.001489191 +20 0.009435017 +21 0 +22 -0.002110965 +23 0.01746216 +24 0 +25 -0.00263308 +26 0.02999655 +27 0 +28 -0.004604406 +29 0.05545534 +30 0 +31 -0.008792244 +32 0.1487075 +33 0 +34 -0.008800752 +35 0.8657809 +36 0 +37 -4.939185 +38 -1.02591 +39 -0.3065891 +40 0 +41 -0.1859727 +42 -0.07988128 +43 0 +44 0.01875515 +45 0.00249975 +46 0 +47 0.02184254 +48 0.01046193 +49 0 +50 -0.002855486 +51 0.0009328635 +52 0 +53 -0.01645391 +54 -0.00169826 +55 0 +56 -0.02235781 +57 -0.008153762 +58 0 +59 -0.03587785 +60 -0.03115366 + + +Inner cycle number 1: +Max det_pot = 0.006018374 + +Inner cycle number 2: +Max det_pot = 0.002117429 + +Inner cycle number 3: +Max det_pot = 0.001922525 + +Inner cycle number 4: +Max det_pot = 0.001744178 + +Inner cycle number 5: +Max det_pot = 0.001581202 + +Inner cycle number 6: +Max det_pot = 0.001432482 + +Inner cycle number 7: +Max det_pot = 0.001296946 + +Inner cycle number 8: +Max det_pot = 0.001173572 + +Inner cycle number 9: +Max det_pot = 0.001061388 + +Inner cycle number 10: +Max det_pot = 0.0009594799 + +Inner cycle number 11: +Max det_pot = 0.0008669884 + +Inner cycle number 12: +Max det_pot = 0.0007831113 + +Inner cycle number 13: +Max det_pot = 0.0007071019 + +Inner cycle number 14: +Max det_pot = 0.0006382681 + +Inner cycle number 15: +Max det_pot = 0.0005759699 + +Inner cycle number 16: +Max det_pot = 0.0005196175 + +Inner cycle number 17: +Max det_pot = 0.0004686687 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009191765 +1 -0.001011628 +2 -0.0009408356 +3 -0.0009559082 +4 -0.001108237 +5 -0.001013935 +6 -0.001009414 +7 -0.001110675 +8 -0.0009524773 +9 -0.0008767141 +10 -0.0007684422 +11 -0.0005756395 +12 -0.0004380435 +13 -0.0002089603 +14 2.948444e-05 +15 0.0002522652 +16 0.0006226482 +17 0.001022623 +18 0.001484136 +19 0.002268537 +20 0.003046805 +21 0.004058845 +22 0.005853245 +23 0.00742253 +24 0.009573695 +25 0.01325448 +26 0.01651364 +27 0.02076222 +28 0.02728853 +29 0.0309548 +30 0.03509474 +31 0.03964261 +32 0.02672256 +33 0.01050985 +34 -0.01486394 +35 -0.1499455 +36 -0.3829613 +37 -0.2369514 +38 -0.06938042 +39 -0.04899936 +40 -0.0286183 +41 -0.00898549 +42 -0.003704453 +43 0.001576585 +44 0.0008756193 +45 0.001690047 +46 0.002504475 +47 0.001068395 +48 8.051785e-05 +49 -0.0009073591 +50 -0.0006278031 +51 -0.001672904 +52 -0.002718005 +53 -0.001133795 +54 -0.002356811 +55 -0.003579827 +56 -0.002062713 +57 -0.004269494 +58 -0.006476276 +59 -0.004868909 +Maximum potential change = 0.002017992 +Maximum charge distribution change = 0.001600067 + +Current early stop count is: 0 + +Starting outer iteration number: 161 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998597 +2 3.999443 +3 0 +4 3.999019 +5 3.999286 +6 0 +7 3.999375 +8 3.998591 +9 0 +10 4.000445 +11 3.996694 +12 0 +13 4.00051 +14 3.994838 +15 0 +16 4.000267 +17 3.992583 +18 0 +19 4.000326 +20 3.988382 +21 0 +22 4.000961 +23 3.980443 +24 0 +25 4.001488 +26 3.967799 +27 0 +28 4.003493 +29 3.941984 +30 0 +31 4.007688 +32 3.848517 +33 0 +34 4.007653 +35 3.131314 +36 0 +37 33.36015 +38 14.84011 +39 28.732 +40 0 +41 13.99687 +42 28.50272 +43 0 +44 13.79743 +45 28.42284 +46 0 +47 13.78838 +48 28.41207 +49 0 +50 13.81899 +51 28.42439 +52 0 +53 13.82675 +54 28.42425 +55 0 +56 13.8386 +57 28.43352 +58 0 +59 13.84618 +60 28.4537 + +Charge difference profile (A^-1): +1 0.000250882 +2 -0.0006448366 +3 0 +4 -0.0001616031 +5 -0.0005013151 +6 0 +7 -0.0005267372 +8 0.0002080614 +9 0 +10 -0.001587563 +11 0.002090926 +12 0 +13 -0.001662041 +14 0.003960843 +15 0 +16 -0.001409667 +17 0.006201582 +18 0 +19 -0.001477839 +20 0.01041667 +21 0 +22 -0.00210423 +23 0.01834153 +24 0 +25 -0.002639142 +26 0.03099939 +27 0 +28 -0.004636259 +29 0.05680131 +30 0 +31 -0.008839144 +32 0.1502818 +33 0 +34 -0.008795824 +35 0.8674706 +36 0 +37 -4.937578 +38 -1.023806 +39 -0.3066141 +40 0 +41 -0.1865226 +42 -0.08014675 +43 0 +44 0.01887518 +45 0.002553173 +46 0 +47 0.02196591 +48 0.01050214 +49 0 +50 -0.00269076 +51 0.0009950634 +52 0 +53 -0.01640355 +54 -0.001678785 +55 0 +56 -0.02230094 +57 -0.008135182 +58 0 +59 -0.03583434 +60 -0.0311265 + + +Inner cycle number 1: +Max det_pot = 0.006011691 + +Inner cycle number 2: +Max det_pot = 0.002112317 + +Inner cycle number 3: +Max det_pot = 0.001917843 + +Inner cycle number 4: +Max det_pot = 0.001739896 + +Inner cycle number 5: +Max det_pot = 0.001577292 + +Inner cycle number 6: +Max det_pot = 0.001428916 + +Inner cycle number 7: +Max det_pot = 0.001293699 + +Inner cycle number 8: +Max det_pot = 0.001170618 + +Inner cycle number 9: +Max det_pot = 0.001058703 + +Inner cycle number 10: +Max det_pot = 0.0009570424 + +Inner cycle number 11: +Max det_pot = 0.0008647771 + +Inner cycle number 12: +Max det_pot = 0.0007811068 + +Inner cycle number 13: +Max det_pot = 0.0007052861 + +Inner cycle number 14: +Max det_pot = 0.0006366242 + +Inner cycle number 15: +Max det_pot = 0.0005744825 + +Inner cycle number 16: +Max det_pot = 0.0005182725 + +Inner cycle number 17: +Max det_pot = 0.0004674529 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009265583 +1 -0.001008242 +2 -0.0009480344 +3 -0.0009635587 +4 -0.001100778 +5 -0.001021025 +6 -0.001017116 +7 -0.001099593 +8 -0.0009584356 +9 -0.000882828 +10 -0.0007563976 +11 -0.0005790278 +12 -0.0004410846 +13 -0.0001916741 +14 3.030583e-05 +15 0.0002543273 +16 0.0006510491 +17 0.001031776 +18 0.001496312 +19 0.002314842 +20 0.003073863 +21 0.004093657 +22 0.005927132 +23 0.007484224 +24 0.00964847 +25 0.01337829 +26 0.01661577 +27 0.02086722 +28 0.02742048 +29 0.03100164 +30 0.03506679 +31 0.03953855 +32 0.02637426 +33 0.009929642 +34 -0.01566513 +35 -0.1511174 +36 -0.3847725 +37 -0.2381726 +38 -0.07000203 +39 -0.04943929 +40 -0.02887654 +41 -0.009079671 +42 -0.003756031 +43 0.00156761 +44 0.0008815528 +45 0.001701519 +46 0.002521486 +47 0.001076681 +48 8.64812e-05 +49 -0.0009037185 +50 -0.0006308463 +51 -0.001678047 +52 -0.002725248 +53 -0.001142817 +54 -0.002368651 +55 -0.003594485 +56 -0.002078627 +57 -0.004290929 +58 -0.006503232 +59 -0.004898655 +Maximum potential change = 0.002012976 +Maximum charge distribution change = 0.002338497 + +Current early stop count is: 0 + +Starting outer iteration number: 162 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998594 +2 3.999198 +3 0 +4 3.999011 +5 3.998967 +6 0 +7 3.999366 +8 3.998213 +9 0 +10 4.000435 +11 3.996363 +12 0 +13 4.0005 +14 3.994464 +15 0 +16 4.000256 +17 3.992093 +18 0 +19 4.000315 +20 3.987834 +21 0 +22 4.000954 +23 3.979954 +24 0 +25 4.001494 +26 3.96724 +27 0 +28 4.003525 +29 3.941246 +30 0 +31 4.007734 +32 3.84763 +33 0 +34 4.007648 +35 3.130194 +36 0 +37 33.35891 +38 14.83847 +39 28.73223 +40 0 +41 13.99743 +42 28.503 +43 0 +44 13.7974 +45 28.42282 +46 0 +47 13.78829 +48 28.41204 +49 0 +50 13.81887 +51 28.42435 +52 0 +53 13.82671 +54 28.42423 +55 0 +56 13.83855 +57 28.43351 +58 0 +59 13.84614 +60 28.45367 + +Charge difference profile (A^-1): +1 0.0002546061 +2 -0.0003997756 +3 0 +4 -0.0001542996 +5 -0.000182508 +6 0 +7 -0.0005173234 +8 0.0005852157 +9 0 +10 -0.001577732 +11 0.002421665 +12 0 +13 -0.001651977 +14 0.004334311 +15 0 +16 -0.001398446 +17 0.006691552 +18 0 +19 -0.001466132 +20 0.01096449 +21 0 +22 -0.002097107 +23 0.01883114 +24 0 +25 -0.002645142 +26 0.03155854 +27 0 +28 -0.004667995 +29 0.05753864 +30 0 +31 -0.008885595 +32 0.1511686 +33 0 +34 -0.008790424 +35 0.8685911 +36 0 +37 -4.936342 +38 -1.022171 +39 -0.3068404 +40 0 +41 -0.187086 +42 -0.08042841 +43 0 +44 0.0189051 +45 0.002567014 +46 0 +47 0.02205736 +48 0.0105302 +49 0 +50 -0.002566612 +51 0.001041068 +52 0 +53 -0.01635819 +54 -0.001662699 +55 0 +56 -0.0222532 +57 -0.008120672 +58 0 +59 -0.03579286 +60 -0.0310999 + + +Inner cycle number 1: +Max det_pot = 0.006006218 + +Inner cycle number 2: +Max det_pot = 0.002107461 + +Inner cycle number 3: +Max det_pot = 0.001913395 + +Inner cycle number 4: +Max det_pot = 0.001735829 + +Inner cycle number 5: +Max det_pot = 0.001573578 + +Inner cycle number 6: +Max det_pot = 0.00142553 + +Inner cycle number 7: +Max det_pot = 0.001290615 + +Inner cycle number 8: +Max det_pot = 0.001167812 + +Inner cycle number 9: +Max det_pot = 0.001056154 + +Inner cycle number 10: +Max det_pot = 0.0009547275 + +Inner cycle number 11: +Max det_pot = 0.0008626771 + +Inner cycle number 12: +Max det_pot = 0.0007792032 + +Inner cycle number 13: +Max det_pot = 0.0007035617 + +Inner cycle number 14: +Max det_pot = 0.0006350631 + +Inner cycle number 15: +Max det_pot = 0.0005730701 + +Inner cycle number 16: +Max det_pot = 0.0005169952 + +Inner cycle number 17: +Max det_pot = 0.0004662984 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009328388 +1 -0.001004686 +2 -0.0009543279 +3 -0.0009703257 +4 -0.001093199 +5 -0.001026895 +6 -0.00102371 +7 -0.001088393 +8 -0.0009629539 +9 -0.0008878739 +10 -0.000744329 +11 -0.0005810597 +12 -0.0004429783 +13 -0.0001743152 +14 3.267209e-05 +15 0.0002578174 +16 0.0006796498 +17 0.001042879 +18 0.001510243 +19 0.002361293 +20 0.003103231 +21 0.004130228 +22 0.00600102 +23 0.007548099 +24 0.009725116 +25 0.01350158 +26 0.01671988 +27 0.02097328 +28 0.02755076 +29 0.03104904 +30 0.03503835 +31 0.03943092 +32 0.02602658 +33 0.00934998 +34 -0.01646758 +35 -0.1522884 +36 -0.3865794 +37 -0.2393918 +38 -0.07062499 +39 -0.04988032 +40 -0.02913564 +41 -0.009174384 +42 -0.003807941 +43 0.001558502 +44 0.0008874659 +45 0.001713 +46 0.002538534 +47 0.001085003 +48 9.253135e-05 +49 -0.0008999404 +50 -0.0006338468 +51 -0.001683138 +52 -0.002732429 +53 -0.001151832 +54 -0.002380452 +55 -0.003609072 +56 -0.002094542 +57 -0.004312329 +58 -0.006530117 +59 -0.004928367 +Maximum potential change = 0.002008211 +Maximum charge distribution change = 0.001816708 + +Current early stop count is: 0 + +Starting outer iteration number: 163 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998591 +2 3.99916 +3 0 +4 3.999005 +5 3.998904 +6 0 +7 3.999357 +8 3.998128 +9 0 +10 4.000426 +11 3.996287 +12 0 +13 4.000491 +14 3.994377 +15 0 +16 4.000246 +17 3.991977 +18 0 +19 4.000305 +20 3.987685 +21 0 +22 4.000949 +23 3.979815 +24 0 +25 4.001502 +26 3.967067 +27 0 +28 4.003559 +29 3.941077 +30 0 +31 4.007783 +32 3.847375 +33 0 +34 4.007644 +35 3.129583 +36 0 +37 33.35815 +38 14.83742 +39 28.73271 +40 0 +41 13.99801 +42 28.5033 +43 0 +44 13.79748 +45 28.42286 +46 0 +47 13.78824 +48 28.41203 +49 0 +50 13.8188 +51 28.42432 +52 0 +53 13.82667 +54 28.42422 +55 0 +56 13.83853 +57 28.4335 +58 0 +59 13.8461 +60 28.45365 + +Charge difference profile (A^-1): +1 0.0002577185 +2 -0.0003617005 +3 0 +4 -0.0001478417 +5 -0.0001195362 +6 0 +7 -0.00050899 +8 0.0006701721 +9 0 +10 -0.001568901 +11 0.002498298 +12 0 +13 -0.001643073 +14 0.004421539 +15 0 +16 -0.001388706 +17 0.006807546 +18 0 +19 -0.00145619 +20 0.0111132 +21 0 +22 -0.002091755 +23 0.01896949 +24 0 +25 -0.002653298 +26 0.03173181 +27 0 +28 -0.004702021 +29 0.05770833 +30 0 +31 -0.008934196 +32 0.1514236 +33 0 +34 -0.008787131 +35 0.8692016 +36 0 +37 -4.935578 +38 -1.021122 +39 -0.3073201 +40 0 +41 -0.1876659 +42 -0.08073118 +43 0 +44 0.01882008 +45 0.00253026 +46 0 +47 0.02210946 +48 0.01054126 +49 0 +50 -0.002500791 +51 0.001064032 +52 0 +53 -0.0163211 +54 -0.001653222 +55 0 +56 -0.02222564 +57 -0.008114289 +58 0 +59 -0.03575684 +60 -0.0310768 + + +Inner cycle number 1: +Max det_pot = 0.006003524 + +Inner cycle number 2: +Max det_pot = 0.00210293 + +Inner cycle number 3: +Max det_pot = 0.001909246 + +Inner cycle number 4: +Max det_pot = 0.001732034 + +Inner cycle number 5: +Max det_pot = 0.001570114 + +Inner cycle number 6: +Max det_pot = 0.001422371 + +Inner cycle number 7: +Max det_pot = 0.001287738 + +Inner cycle number 8: +Max det_pot = 0.001165195 + +Inner cycle number 9: +Max det_pot = 0.001053775 + +Inner cycle number 10: +Max det_pot = 0.0009525682 + +Inner cycle number 11: +Max det_pot = 0.0008607183 + +Inner cycle number 12: +Max det_pot = 0.0007774276 + +Inner cycle number 13: +Max det_pot = 0.0007019533 + +Inner cycle number 14: +Max det_pot = 0.0006336071 + +Inner cycle number 15: +Max det_pot = 0.0005717528 + +Inner cycle number 16: +Max det_pot = 0.000515804 + +Inner cycle number 17: +Max det_pot = 0.0004652217 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009382218 +1 -0.001001784 +2 -0.0009598734 +3 -0.0009763304 +4 -0.001086516 +5 -0.00103176 +6 -0.001029338 +7 -0.001078227 +8 -0.0009662952 +9 -0.0008919768 +10 -0.0007332224 +11 -0.0005819718 +12 -0.0004438665 +13 -0.0001580003 +14 3.632447e-05 +15 0.0002625545 +16 0.0007069759 +17 0.001055605 +18 0.001525719 +19 0.002406341 +20 0.003134518 +21 0.00416837 +22 0.006073575 +23 0.007613793 +24 0.009803396 +25 0.01362289 +26 0.01682552 +27 0.02108012 +28 0.02767714 +29 0.03109649 +30 0.03500911 +31 0.03931729 +32 0.02567892 +33 0.008770539 +34 -0.01727383 +35 -0.1534604 +36 -0.3883823 +37 -0.2406097 +38 -0.07124946 +39 -0.05032254 +40 -0.02939563 +41 -0.009269642 +42 -0.003860272 +43 0.001549099 +44 0.0008933233 +45 0.001724444 +46 0.002555565 +47 0.001093349 +48 9.862103e-05 +49 -0.0008961073 +50 -0.0006368203 +51 -0.001688189 +52 -0.002739559 +53 -0.001160843 +54 -0.002392229 +55 -0.003623615 +56 -0.002110465 +57 -0.004333702 +58 -0.006556938 +59 -0.004958048 +Maximum potential change = 0.002003765 +Maximum charge distribution change = 0.001165301 + +Current early stop count is: 0 + +Starting outer iteration number: 164 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998589 +2 3.999201 +3 0 +4 3.999001 +5 3.99894 +6 0 +7 3.999351 +8 3.998157 +9 0 +10 4.00042 +11 3.996308 +12 0 +13 4.000485 +14 3.994401 +15 0 +16 4.000239 +17 3.992009 +18 0 +19 4.000298 +20 3.987696 +21 0 +22 4.000947 +23 3.979816 +24 0 +25 4.001513 +26 3.967049 +27 0 +28 4.003597 +29 3.941139 +30 0 +31 4.007835 +32 3.847381 +33 0 +34 4.007645 +35 3.12918 +36 0 +37 33.35762 +38 14.83666 +39 28.73331 +40 0 +41 13.9986 +42 28.50361 +43 0 +44 13.79762 +45 28.42292 +46 0 +47 13.78821 +48 28.41203 +49 0 +50 13.81877 +51 28.42431 +52 0 +53 13.82664 +54 28.42422 +55 0 +56 13.83851 +57 28.4335 +58 0 +59 13.84607 +60 28.45363 + +Charge difference profile (A^-1): +1 0.0002591018 +2 -0.0004024826 +3 0 +4 -0.0001434562 +5 -0.0001552442 +6 0 +7 -0.0005029856 +8 0.0006411332 +9 0 +10 -0.001562416 +11 0.002476537 +12 0 +13 -0.001636638 +14 0.004397297 +15 0 +16 -0.001381719 +17 0.006775605 +18 0 +19 -0.0014493 +20 0.01110299 +21 0 +22 -0.002089547 +23 0.01896846 +24 0 +25 -0.002664918 +26 0.03175008 +27 0 +28 -0.004739687 +29 0.05764601 +30 0 +31 -0.008986357 +32 0.1514181 +33 0 +34 -0.008787422 +35 0.8696045 +36 0 +37 -4.935046 +38 -1.020357 +39 -0.3079199 +40 0 +41 -0.1882534 +42 -0.0810446 +43 0 +44 0.01867709 +45 0.002468096 +46 0 +47 0.02214166 +48 0.01054323 +49 0 +50 -0.002466761 +51 0.001074634 +52 0 +53 -0.0162886 +54 -0.001647833 +55 0 +56 -0.02221108 +57 -0.008113006 +58 0 +59 -0.03572443 +60 -0.03105651 + + +Inner cycle number 1: +Max det_pot = 0.006003845 + +Inner cycle number 2: +Max det_pot = 0.002098573 + +Inner cycle number 3: +Max det_pot = 0.001905255 + +Inner cycle number 4: +Max det_pot = 0.001728386 + +Inner cycle number 5: +Max det_pot = 0.001566783 + +Inner cycle number 6: +Max det_pot = 0.001419334 + +Inner cycle number 7: +Max det_pot = 0.001284972 + +Inner cycle number 8: +Max det_pot = 0.001162679 + +Inner cycle number 9: +Max det_pot = 0.001051489 + +Inner cycle number 10: +Max det_pot = 0.0009504925 + +Inner cycle number 11: +Max det_pot = 0.0008588354 + +Inner cycle number 12: +Max det_pot = 0.0007757208 + +Inner cycle number 13: +Max det_pot = 0.0007004072 + +Inner cycle number 14: +Max det_pot = 0.0006322075 + +Inner cycle number 15: +Max det_pot = 0.0005704865 + +Inner cycle number 16: +Max det_pot = 0.0005146589 + +Inner cycle number 17: +Max det_pot = 0.0004641867 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009428914 +1 -0.0009997031 +2 -0.0009648092 +3 -0.0009816914 +4 -0.001080944 +5 -0.001035809 +6 -0.001034142 +7 -0.001069341 +8 -0.0009686875 +9 -0.0008952628 +10 -0.0007232746 +11 -0.0005819701 +12 -0.0004438893 +13 -0.0001429585 +14 4.103566e-05 +15 0.0002683626 +16 0.0007327057 +17 0.001069668 +18 0.00154254 +19 0.002449656 +20 0.003167383 +21 0.004207895 +22 0.006144526 +23 0.007680992 +24 0.009883078 +25 0.01374194 +26 0.01693228 +27 0.02118747 +28 0.0277991 +29 0.03114351 +30 0.03497876 +31 0.03919714 +32 0.02533074 +33 0.008191005 +34 -0.0180845 +35 -0.1546338 +36 -0.3901815 +37 -0.2418266 +38 -0.07187549 +39 -0.050766 +40 -0.02965651 +41 -0.009365453 +42 -0.00391306 +43 0.001539332 +44 0.0008991092 +45 0.001735832 +46 0.002572555 +47 0.001101714 +48 0.0001047277 +49 -0.0008922588 +50 -0.0006397743 +51 -0.001693209 +52 -0.002746644 +53 -0.001169853 +54 -0.002403993 +55 -0.003638133 +56 -0.002126399 +57 -0.00435505 +58 -0.006583701 +59 -0.0049877 +Maximum potential change = 0.001999491 +Maximum charge distribution change = 0.0008493513 + +Current early stop count is: 0 + +Starting outer iteration number: 165 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998589 +2 3.999062 +3 0 +4 3.998997 +5 3.998766 +6 0 +7 3.999347 +8 3.997958 +9 0 +10 4.000415 +11 3.996129 +12 0 +13 4.00048 +14 3.994203 +15 0 +16 4.000233 +17 3.991762 +18 0 +19 4.000292 +20 3.987422 +21 0 +22 4.000946 +23 3.979569 +24 0 +25 4.001527 +26 3.966777 +27 0 +28 4.003636 +29 3.940816 +30 0 +31 4.007889 +32 3.846974 +33 0 +34 4.007647 +35 3.128446 +36 0 +37 33.3567 +38 14.83544 +39 28.7337 +40 0 +41 13.99917 +42 28.50391 +43 0 +44 13.79769 +45 28.42295 +46 0 +47 13.78815 +48 28.41201 +49 0 +50 13.8187 +51 28.42429 +52 0 +53 13.8266 +54 28.42421 +55 0 +56 13.83849 +57 28.4335 +58 0 +59 13.84604 +60 28.4536 + +Charge difference profile (A^-1): +1 0.0002593599 +2 -0.0002631474 +3 0 +4 -0.0001403308 +5 1.875978e-05 +6 0 +7 -0.0004983696 +8 0.0008406214 +9 0 +10 -0.001557487 +11 0.002656105 +12 0 +13 -0.00163173 +14 0.004595847 +15 0 +16 -0.001376269 +17 0.00702268 +18 0 +19 -0.001444112 +20 0.01137667 +21 0 +22 -0.002089278 +23 0.0192159 +24 0 +25 -0.002678609 +26 0.03202197 +27 0 +28 -0.004779361 +29 0.05796845 +30 0 +31 -0.009040246 +32 0.1518248 +33 0 +34 -0.008789693 +35 0.8703389 +36 0 +37 -4.934128 +38 -1.019136 +39 -0.3083116 +40 0 +41 -0.1888252 +42 -0.08134187 +43 0 +44 0.01861289 +45 0.002441021 +46 0 +47 0.022202 +48 0.01055681 +49 0 +50 -0.002397116 +51 0.001099664 +52 0 +53 -0.01625042 +54 -0.001638607 +55 0 +56 -0.02218663 +57 -0.00810756 +58 0 +59 -0.03568868 +60 -0.03103484 + + +Inner cycle number 1: +Max det_pot = 0.006005385 + +Inner cycle number 2: +Max det_pot = 0.002093993 + +Inner cycle number 3: +Max det_pot = 0.001901061 + +Inner cycle number 4: +Max det_pot = 0.001724551 + +Inner cycle number 5: +Max det_pot = 0.001563281 + +Inner cycle number 6: +Max det_pot = 0.001416142 + +Inner cycle number 7: +Max det_pot = 0.001282065 + +Inner cycle number 8: +Max det_pot = 0.001160034 + +Inner cycle number 9: +Max det_pot = 0.001049086 + +Inner cycle number 10: +Max det_pot = 0.0009483107 + +Inner cycle number 11: +Max det_pot = 0.0008568562 + +Inner cycle number 12: +Max det_pot = 0.0007739268 + +Inner cycle number 13: +Max det_pot = 0.0006987822 + +Inner cycle number 14: +Max det_pot = 0.0006307365 + +Inner cycle number 15: +Max det_pot = 0.0005691556 + +Inner cycle number 16: +Max det_pot = 0.0005134555 + +Inner cycle number 17: +Max det_pot = 0.000463099 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009468727 +1 -0.0009974441 +2 -0.0009691428 +3 -0.0009864259 +4 -0.001075304 +5 -0.001039071 +6 -0.001038149 +7 -0.001060437 +8 -0.0009701827 +9 -0.0008977588 +10 -0.0007133344 +11 -0.0005811033 +12 -0.0004430768 +13 -0.0001279145 +14 4.675365e-05 +15 0.0002752037 +16 0.0007584408 +17 0.001085001 +18 0.001560649 +19 0.002492898 +20 0.003201722 +21 0.004248744 +22 0.006215348 +23 0.007749593 +24 0.009964072 +25 0.01386027 +26 0.01704002 +27 0.02129524 +28 0.02791892 +29 0.03118998 +30 0.03494722 +31 0.03907302 +32 0.02498181 +33 0.007611279 +34 -0.01889708 +35 -0.155807 +36 -0.3919765 +37 -0.2430418 +38 -0.07250291 +39 -0.05121059 +40 -0.02991827 +41 -0.009461804 +42 -0.003966237 +43 0.00152933 +44 0.0009048511 +45 0.0017472 +46 0.002589549 +47 0.001110107 +48 0.0001108853 +49 -0.0008883362 +50 -0.0006426971 +51 -0.001698187 +52 -0.002753676 +53 -0.001178858 +54 -0.002415734 +55 -0.003652609 +56 -0.00214234 +57 -0.004376371 +58 -0.006610401 +59 -0.00501732 +Maximum potential change = 0.001994999 +Maximum charge distribution change = 0.001356768 + +Current early stop count is: 0 + +Starting outer iteration number: 166 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998588 +2 3.998822 +3 0 +4 3.998993 +5 3.998475 +6 0 +7 3.999341 +8 3.99763 +9 0 +10 4.000409 +11 3.995838 +12 0 +13 4.000474 +14 3.99388 +15 0 +16 4.000227 +17 3.991355 +18 0 +19 4.000287 +20 3.986987 +21 0 +22 4.000946 +23 3.979184 +24 0 +25 4.00154 +26 3.966367 +27 0 +28 4.003676 +29 3.940263 +30 0 +31 4.007942 +32 3.846319 +33 0 +34 4.007649 +35 3.127522 +36 0 +37 33.35547 +38 14.83384 +39 28.73392 +40 0 +41 13.99973 +42 28.5042 +43 0 +44 13.79768 +45 28.42294 +46 0 +47 13.78806 +48 28.41199 +49 0 +50 13.81859 +51 28.42425 +52 0 +53 13.82655 +54 28.42419 +55 0 +56 13.83845 +57 28.43349 +58 0 +59 13.846 +60 28.45358 + +Charge difference profile (A^-1): +1 0.0002606159 +2 -2.326107e-05 +3 0 +4 -0.0001362471 +5 0.0003102122 +6 0 +7 -0.0004928997 +8 0.001168576 +9 0 +10 -0.001551798 +11 0.002946507 +12 0 +13 -0.001626054 +14 0.004918532 +15 0 +16 -0.001370086 +17 0.007429968 +18 0 +19 -0.001438337 +20 0.01181116 +21 0 +22 -0.002088599 +23 0.0196008 +24 0 +25 -0.002692046 +26 0.03243199 +27 0 +28 -0.004818718 +29 0.05852154 +30 0 +31 -0.009093468 +32 0.15248 +33 0 +34 -0.008791548 +35 0.8712628 +36 0 +37 -4.932896 +38 -1.017543 +39 -0.3085322 +40 0 +41 -0.1893837 +42 -0.08162537 +43 0 +44 0.01861692 +45 0.00244414 +46 0 +47 0.02228598 +48 0.01058113 +49 0 +50 -0.002292601 +51 0.001138612 +52 0 +53 -0.01620675 +54 -0.001624878 +55 0 +56 -0.02214914 +57 -0.008096834 +58 0 +59 -0.03564886 +60 -0.03101048 + + +Inner cycle number 1: +Max det_pot = 0.00600744 + +Inner cycle number 2: +Max det_pot = 0.002089231 + +Inner cycle number 3: +Max det_pot = 0.0018967 + +Inner cycle number 4: +Max det_pot = 0.001720564 + +Inner cycle number 5: +Max det_pot = 0.001559642 + +Inner cycle number 6: +Max det_pot = 0.001412823 + +Inner cycle number 7: +Max det_pot = 0.001279043 + +Inner cycle number 8: +Max det_pot = 0.001157286 + +Inner cycle number 9: +Max det_pot = 0.001046588 + +Inner cycle number 10: +Max det_pot = 0.0009460428 + +Inner cycle number 11: +Max det_pot = 0.000854799 + +Inner cycle number 12: +Max det_pot = 0.0007720621 + +Inner cycle number 13: +Max det_pot = 0.0006970932 + +Inner cycle number 14: +Max det_pot = 0.0006292075 + +Inner cycle number 15: +Max det_pot = 0.0005677723 + +Inner cycle number 16: +Max det_pot = 0.0005122046 + +Inner cycle number 17: +Max det_pot = 0.0004619684 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009501536 +1 -0.0009945802 +2 -0.0009728596 +3 -0.0009905224 +4 -0.001069092 +5 -0.001041549 +6 -0.001041355 +7 -0.001050952 +8 -0.0009707986 +9 -0.0008994627 +10 -0.000702909 +11 -0.0005793901 +12 -0.0004414288 +13 -0.0001123164 +14 5.345987e-05 +15 0.000283076 +16 0.0007848939 +17 0.00110158 +18 0.001580029 +19 0.002536802 +20 0.003237478 +21 0.004290896 +22 0.006286687 +23 0.007819533 +24 0.01004632 +25 0.01397855 +26 0.01714863 +27 0.0214034 +28 0.02803768 +29 0.03123583 +30 0.03491446 +31 0.03894617 +32 0.02463203 +33 0.007031321 +34 -0.0197104 +35 -0.156979 +36 -0.3937673 +37 -0.244255 +38 -0.07313162 +39 -0.05165624 +40 -0.03018087 +41 -0.009558688 +42 -0.004019752 +43 0.001519184 +44 0.0009105684 +45 0.001758574 +46 0.00260658 +47 0.001118535 +48 0.0001171209 +49 -0.0008842927 +50 -0.0006455791 +51 -0.001703113 +52 -0.002760647 +53 -0.001187856 +54 -0.002427441 +55 -0.003667025 +56 -0.002158284 +57 -0.004397658 +58 -0.006637032 +59 -0.005046908 +Maximum potential change = 0.001990329 +Maximum charge distribution change = 0.00177032 + +Current early stop count is: 0 + +Starting outer iteration number: 167 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998586 +2 3.998692 +3 0 +4 3.998989 +5 3.998312 +6 0 +7 3.999336 +8 3.997444 +9 0 +10 4.000403 +11 3.995675 +12 0 +13 4.000469 +14 3.993697 +15 0 +16 4.000221 +17 3.99112 +18 0 +19 4.000281 +20 3.986734 +21 0 +22 4.000946 +23 3.978961 +24 0 +25 4.001555 +26 3.966129 +27 0 +28 4.003716 +29 3.93995 +30 0 +31 4.007996 +32 3.845924 +33 0 +34 4.007651 +35 3.126817 +36 0 +37 33.35443 +38 14.83249 +39 28.73424 +40 0 +41 14.0003 +42 28.50449 +43 0 +44 13.79772 +45 28.42296 +46 0 +47 13.78799 +48 28.41197 +49 0 +50 13.81851 +51 28.42422 +52 0 +53 13.82651 +54 28.42418 +55 0 +56 13.83842 +57 28.43348 +58 0 +59 13.84596 +60 28.45356 + +Charge difference profile (A^-1): +1 0.0002622739 +2 0.0001070615 +3 0 +4 -0.0001319265 +5 0.000472732 +6 0 +7 -0.0004873752 +8 0.001354412 +9 0 +10 -0.001546009 +11 0.003109848 +12 0 +13 -0.00162039 +14 0.005101516 +15 0 +16 -0.001364152 +17 0.007664504 +18 0 +19 -0.001433039 +20 0.01206478 +21 0 +22 -0.002088445 +23 0.01982381 +24 0 +25 -0.002706283 +26 0.03266991 +27 0 +28 -0.004858972 +29 0.05883465 +30 0 +31 -0.009147364 +32 0.1528749 +33 0 +34 -0.008794185 +35 0.8719683 +36 0 +37 -4.931865 +38 -1.016187 +39 -0.3088516 +40 0 +41 -0.189948 +42 -0.08191701 +43 0 +44 0.01858022 +45 0.002429218 +46 0 +47 0.02235452 +48 0.01059959 +49 0 +50 -0.002205804 +51 0.001170617 +52 0 +53 -0.01616585 +54 -0.001612827 +55 0 +56 -0.02211602 +57 -0.008087848 +58 0 +59 -0.03561059 +60 -0.03098667 + + +Inner cycle number 1: +Max det_pot = 0.006011 + +Inner cycle number 2: +Max det_pot = 0.002084618 + +Inner cycle number 3: +Max det_pot = 0.001892476 + +Inner cycle number 4: +Max det_pot = 0.001716702 + +Inner cycle number 5: +Max det_pot = 0.001556116 + +Inner cycle number 6: +Max det_pot = 0.001409608 + +Inner cycle number 7: +Max det_pot = 0.001276116 + +Inner cycle number 8: +Max det_pot = 0.001154623 + +Inner cycle number 9: +Max det_pot = 0.001044168 + +Inner cycle number 10: +Max det_pot = 0.0009438463 + +Inner cycle number 11: +Max det_pot = 0.0008528065 + +Inner cycle number 12: +Max det_pot = 0.0007702561 + +Inner cycle number 13: +Max det_pot = 0.0006954574 + +Inner cycle number 14: +Max det_pot = 0.0006277267 + +Inner cycle number 15: +Max det_pot = 0.0005664326 + +Inner cycle number 16: +Max det_pot = 0.0005109932 + +Inner cycle number 17: +Max det_pot = 0.0004608735 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009528159 +1 -0.0009916754 +2 -0.0009760231 +3 -0.0009940323 +4 -0.001062963 +5 -0.001043332 +6 -0.001043826 +7 -0.001041602 +8 -0.0009706453 +9 -0.0009004353 +10 -0.0006926273 +11 -0.0005769318 +12 -0.0004390128 +13 -9.68578e-05 +14 6.104261e-05 +15 0.0002918946 +16 0.0008112022 +17 0.001119263 +18 0.001600576 +19 0.002580485 +20 0.003274481 +21 0.00433425 +22 0.006357768 +23 0.007890644 +24 0.0101297 +25 0.01409599 +26 0.01725789 +27 0.0215118 +28 0.02815419 +29 0.03128083 +30 0.03488035 +31 0.03881534 +32 0.02428117 +33 0.00645096 +34 -0.0205258 +35 -0.1581509 +36 -0.3955541 +37 -0.2454665 +38 -0.07376167 +39 -0.052103 +40 -0.03044434 +41 -0.009656111 +42 -0.004073645 +43 0.001508822 +44 0.0009162452 +45 0.001769933 +46 0.00262362 +47 0.001126992 +48 0.0001234156 +49 -0.000880161 +50 -0.0006484263 +51 -0.001707995 +52 -0.002767563 +53 -0.001196848 +54 -0.002439119 +55 -0.00368139 +56 -0.002174233 +57 -0.004418915 +58 -0.006663598 +59 -0.005076462 +Maximum potential change = 0.001985805 +Maximum charge distribution change = 0.001507086 + +Current early stop count is: 0 + +Starting outer iteration number: 168 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998585 +2 3.998666 +3 0 +4 3.998986 +5 3.998273 +6 0 +7 3.999332 +8 3.997394 +9 0 +10 4.000399 +11 3.995632 +12 0 +13 4.000465 +14 3.993647 +15 0 +16 4.000217 +17 3.991052 +18 0 +19 4.000278 +20 3.986653 +21 0 +22 4.000948 +23 3.97889 +24 0 +25 4.001571 +26 3.966051 +27 0 +28 4.003759 +29 3.939873 +30 0 +31 4.008052 +32 3.845785 +33 0 +34 4.007656 +35 3.12632 +36 0 +37 33.35367 +38 14.83145 +39 28.73469 +40 0 +41 14.00087 +42 28.50479 +43 0 +44 13.79781 +45 28.423 +46 0 +47 13.78795 +48 28.41196 +49 0 +50 13.81845 +51 28.4242 +52 0 +53 13.82648 +54 28.42417 +55 0 +56 13.83839 +57 28.43347 +58 0 +59 13.84592 +60 28.45353 + +Charge difference profile (A^-1): +1 0.0002629092 +2 0.0001326024 +3 0 +4 -0.000128881 +5 0.0005121875 +6 0 +7 -0.0004833272 +8 0.001404628 +9 0 +10 -0.001541666 +11 0.003153225 +12 0 +13 -0.001616284 +14 0.005151901 +15 0 +16 -0.001360032 +17 0.007732653 +18 0 +19 -0.001429795 +20 0.01214599 +21 0 +22 -0.002090397 +23 0.01989443 +24 0 +25 -0.002722887 +26 0.03274761 +27 0 +28 -0.004901714 +29 0.05891153 +30 0 +31 -0.00920358 +32 0.1530133 +33 0 +34 -0.008799229 +35 0.8724648 +36 0 +37 -4.931105 +38 -1.015146 +39 -0.3093049 +40 0 +41 -0.1905209 +42 -0.08221987 +43 0 +44 0.01848804 +45 0.002389741 +46 0 +47 0.02240238 +48 0.01060959 +49 0 +50 -0.002145225 +51 0.001192373 +52 0 +53 -0.0161291 +54 -0.001603756 +55 0 +56 -0.02209127 +57 -0.008082169 +58 0 +59 -0.03557519 +60 -0.03096446 + + +Inner cycle number 1: +Max det_pot = 0.00601661 + +Inner cycle number 2: +Max det_pot = 0.0020802 + +Inner cycle number 3: +Max det_pot = 0.001888431 + +Inner cycle number 4: +Max det_pot = 0.001713004 + +Inner cycle number 5: +Max det_pot = 0.00155274 + +Inner cycle number 6: +Max det_pot = 0.00140653 + +Inner cycle number 7: +Max det_pot = 0.001273313 + +Inner cycle number 8: +Max det_pot = 0.001152074 + +Inner cycle number 9: +Max det_pot = 0.001041852 + +Inner cycle number 10: +Max det_pot = 0.0009417434 + +Inner cycle number 11: +Max det_pot = 0.0008508991 + +Inner cycle number 12: +Max det_pot = 0.0007685273 + +Inner cycle number 13: +Max det_pot = 0.0006938914 + +Inner cycle number 14: +Max det_pot = 0.0006263092 + +Inner cycle number 15: +Max det_pot = 0.0005651502 + +Inner cycle number 16: +Max det_pot = 0.0005098336 + +Inner cycle number 17: +Max det_pot = 0.0004598254 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009549758 +1 -0.0009891359 +2 -0.0009787214 +3 -0.0009970354 +4 -0.001057386 +5 -0.001044538 +6 -0.001045659 +7 -0.001032895 +8 -0.0009698582 +9 -0.0009007659 +10 -0.0006829316 +11 -0.000573852 +12 -0.0004359253 +13 -8.202891e-05 +14 6.936408e-05 +15 0.0003015408 +16 0.0008367462 +17 0.00113788 +18 0.001622153 +19 0.002623323 +20 0.003312532 +21 0.004378673 +22 0.006428054 +23 0.007962736 +24 0.01021405 +25 0.01421202 +26 0.01736759 +27 0.02162026 +28 0.02826758 +29 0.03132473 +30 0.03484467 +31 0.03867964 +32 0.02392894 +33 0.00586998 +34 -0.02134422 +35 -0.1593232 +36 -0.397337 +37 -0.2466766 +38 -0.07439316 +39 -0.05255092 +40 -0.03070867 +41 -0.009754082 +42 -0.004127958 +43 0.001498167 +44 0.000921864 +45 0.001781252 +46 0.00264064 +47 0.001135474 +48 0.0001297477 +49 -0.0008759785 +50 -0.0006512457 +51 -0.001712838 +52 -0.002774431 +53 -0.001205835 +54 -0.002450776 +55 -0.003695717 +56 -0.002190188 +57 -0.004440145 +58 -0.006690103 +59 -0.005105985 +Maximum potential change = 0.001981474 +Maximum charge distribution change = 0.001156369 + +Current early stop count is: 0 + +Starting outer iteration number: 169 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998586 +2 3.998624 +3 0 +4 3.998985 +5 3.998218 +6 0 +7 3.99933 +8 3.997329 +9 0 +10 4.000396 +11 3.995573 +12 0 +13 4.000463 +14 3.993582 +15 0 +16 4.000215 +17 3.990972 +18 0 +19 4.000277 +20 3.986561 +21 0 +22 4.000952 +23 3.978808 +24 0 +25 4.00159 +26 3.965963 +27 0 +28 4.003804 +29 3.939794 +30 0 +31 4.008111 +32 3.845647 +33 0 +34 4.007664 +35 3.125819 +36 0 +37 33.35296 +38 14.83046 +39 28.73516 +40 0 +41 14.00144 +42 28.50509 +43 0 +44 13.79792 +45 28.42304 +46 0 +47 13.7879 +48 28.41195 +49 0 +50 13.81839 +51 28.42418 +52 0 +53 13.82644 +54 28.42417 +55 0 +56 13.83837 +57 28.43347 +58 0 +59 13.84589 +60 28.45351 + +Charge difference profile (A^-1): +1 0.0002618963 +2 0.0001746037 +3 0 +4 -0.0001276573 +5 0.0005673118 +6 0 +7 -0.0004812347 +8 0.001469259 +9 0 +10 -0.001539344 +11 0.003212022 +12 0 +13 -0.001614227 +14 0.005216987 +15 0 +16 -0.001358059 +17 0.007812645 +18 0 +19 -0.001428862 +20 0.01223797 +21 0 +22 -0.002094795 +23 0.0199771 +24 0 +25 -0.002742089 +26 0.03283535 +27 0 +28 -0.004947043 +29 0.05899128 +30 0 +31 -0.009262142 +32 0.1531512 +33 0 +34 -0.008806803 +35 0.8729656 +36 0 +37 -4.930386 +38 -1.014156 +39 -0.3097749 +40 0 +41 -0.1910934 +42 -0.08252446 +43 0 +44 0.01838491 +45 0.002345286 +46 0 +47 0.0224467 +48 0.01061781 +49 0 +50 -0.002091273 +51 0.001211591 +52 0 +53 -0.01609333 +54 -0.001595529 +55 0 +56 -0.0220696 +57 -0.008077617 +58 0 +59 -0.03554073 +60 -0.03094298 + + +Inner cycle number 1: +Max det_pot = 0.00602387 + +Inner cycle number 2: +Max det_pot = 0.002075831 + +Inner cycle number 3: +Max det_pot = 0.00188443 + +Inner cycle number 4: +Max det_pot = 0.001709346 + +Inner cycle number 5: +Max det_pot = 0.001549401 + +Inner cycle number 6: +Max det_pot = 0.001403487 + +Inner cycle number 7: +Max det_pot = 0.001270541 + +Inner cycle number 8: +Max det_pot = 0.001149553 + +Inner cycle number 9: +Max det_pot = 0.001039562 + +Inner cycle number 10: +Max det_pot = 0.000939664 + +Inner cycle number 11: +Max det_pot = 0.000849013 + +Inner cycle number 12: +Max det_pot = 0.0007668177 + +Inner cycle number 13: +Max det_pot = 0.000692343 + +Inner cycle number 14: +Max det_pot = 0.0006249076 + +Inner cycle number 15: +Max det_pot = 0.0005638822 + +Inner cycle number 16: +Max det_pot = 0.000508687 + +Inner cycle number 17: +Max det_pot = 0.0004587891 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009567023 +1 -0.0009867722 +2 -0.0009810024 +3 -0.0009995851 +4 -0.001052145 +5 -0.001045235 +6 -0.001046919 +7 -0.001024604 +8 -0.0009685192 +9 -0.000900518 +10 -0.0006736011 +11 -0.0005702256 +12 -0.0004322342 +13 -6.759759e-05 +14 7.833942e-05 +15 0.000311931 +16 0.0008617838 +17 0.001157321 +18 0.001644661 +19 0.002665587 +20 0.003351504 +21 0.004424067 +22 0.006497809 +23 0.008035684 +24 0.01029924 +25 0.01432693 +26 0.01747755 +27 0.02172862 +28 0.02837818 +29 0.03136735 +30 0.03480729 +31 0.03853945 +32 0.02357515 +33 0.00528822 +34 -0.02216525 +35 -0.1604958 +36 -0.399116 +37 -0.2478855 +38 -0.07502608 +39 -0.05299998 +40 -0.03097388 +41 -0.009852602 +42 -0.004182696 +43 0.00148721 +44 0.0009274221 +45 0.00179253 +46 0.002657638 +47 0.001143979 +48 0.0001361137 +49 -0.0008717513 +50 -0.0006540384 +51 -0.001717644 +52 -0.00278125 +53 -0.001214819 +54 -0.002462414 +55 -0.003710009 +56 -0.00220615 +57 -0.004461349 +58 -0.006716548 +59 -0.005135477 +Maximum potential change = 0.001977191 +Maximum charge distribution change = 0.001100478 + +Current early stop count is: 0 + +Starting outer iteration number: 170 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998587 +2 3.998469 +3 0 +4 3.998983 +5 3.998037 +6 0 +7 3.999327 +8 3.997131 +9 0 +10 4.000394 +11 3.995392 +12 0 +13 4.000461 +14 3.993386 +15 0 +16 4.000213 +17 3.990737 +18 0 +19 4.000276 +20 3.986313 +21 0 +22 4.000957 +23 3.978585 +24 0 +25 4.00161 +26 3.965735 +27 0 +28 4.00385 +29 3.939512 +30 0 +31 4.008169 +32 3.845297 +33 0 +34 4.007672 +35 3.125145 +36 0 +37 33.35197 +38 14.82917 +39 28.7355 +40 0 +41 14.002 +42 28.50539 +43 0 +44 13.79797 +45 28.42307 +46 0 +47 13.78784 +48 28.41194 +49 0 +50 13.81832 +51 28.42415 +52 0 +53 13.8264 +54 28.42415 +55 0 +56 13.83834 +57 28.43346 +58 0 +59 13.84585 +60 28.45349 + +Charge difference profile (A^-1): +1 0.000261007 +2 0.0003298722 +3 0 +4 -0.0001263146 +5 0.0007483196 +6 0 +7 -0.000479069 +8 0.001667377 +9 0 +10 -0.001537079 +11 0.003392381 +12 0 +13 -0.001612171 +14 0.005412866 +15 0 +16 -0.001356032 +17 0.008047414 +18 0 +19 -0.001427952 +20 0.01248565 +21 0 +22 -0.00209941 +23 0.02019982 +24 0 +25 -0.002761561 +26 0.03306367 +27 0 +28 -0.004992494 +29 0.05927245 +30 0 +31 -0.009320452 +32 0.1535019 +33 0 +34 -0.008814413 +35 0.8736404 +36 0 +37 -4.9294 +38 -1.01287 +39 -0.3101085 +40 0 +41 -0.1916533 +42 -0.08281804 +43 0 +44 0.01832933 +45 0.002321556 +46 0 +47 0.02251022 +48 0.01063349 +49 0 +50 -0.002016707 +51 0.001238907 +52 0 +53 -0.0160541 +54 -0.001584828 +55 0 +56 -0.02204228 +57 -0.00807066 +58 0 +59 -0.03550404 +60 -0.0309204 + + +Inner cycle number 1: +Max det_pot = 0.006031793 + +Inner cycle number 2: +Max det_pot = 0.002071312 + +Inner cycle number 3: +Max det_pot = 0.001880292 + +Inner cycle number 4: +Max det_pot = 0.001705564 + +Inner cycle number 5: +Max det_pot = 0.001545948 + +Inner cycle number 6: +Max det_pot = 0.001400339 + +Inner cycle number 7: +Max det_pot = 0.001267675 + +Inner cycle number 8: +Max det_pot = 0.001146946 + +Inner cycle number 9: +Max det_pot = 0.001037193 + +Inner cycle number 10: +Max det_pot = 0.0009375137 + +Inner cycle number 11: +Max det_pot = 0.0008470626 + +Inner cycle number 12: +Max det_pot = 0.0007650499 + +Inner cycle number 13: +Max det_pot = 0.0006907418 + +Inner cycle number 14: +Max det_pot = 0.0006234583 + +Inner cycle number 15: +Max det_pot = 0.000562571 + +Inner cycle number 16: +Max det_pot = 0.0005075014 + +Inner cycle number 17: +Max det_pot = 0.0004577175 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009579785 +1 -0.0009840102 +2 -0.0009828496 +3 -0.001001676 +4 -0.001046592 +5 -0.001045416 +6 -0.001047612 +7 -0.001016029 +8 -0.0009666297 +9 -0.0008996966 +10 -0.0006639975 +11 -0.0005660534 +12 -0.0004279453 +13 -5.287396e-05 +14 8.796437e-05 +15 0.0003230544 +16 0.0008871398 +17 0.001177574 +18 0.001668076 +19 0.002708125 +20 0.003391371 +21 0.004470404 +22 0.0065678 +23 0.008109456 +24 0.01038524 +25 0.01444151 +26 0.01758772 +27 0.02183684 +28 0.02848709 +29 0.03140864 +30 0.03476818 +31 0.03839602 +32 0.02321972 +33 0.004705631 +34 -0.02298762 +35 -0.1616678 +36 -0.4008911 +37 -0.2490927 +38 -0.07566031 +39 -0.05345013 +40 -0.03123995 +41 -0.009951663 +42 -0.004237818 +43 0.001476027 +44 0.0009329351 +45 0.001803789 +46 0.002674644 +47 0.001152513 +48 0.0001425325 +49 -0.0008674476 +50 -0.000656798 +51 -0.001722407 +52 -0.002788016 +53 -0.001223796 +54 -0.002474027 +55 -0.003724257 +56 -0.002222118 +57 -0.004482524 +58 -0.00674293 +59 -0.005164936 +Maximum potential change = 0.001972762 +Maximum charge distribution change = 0.001428707 + +Current early stop count is: 0 + +Starting outer iteration number: 171 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998587 +2 3.998317 +3 0 +4 3.998981 +5 3.99786 +6 0 +7 3.999324 +8 3.996939 +9 0 +10 4.000391 +11 3.995218 +12 0 +13 4.000458 +14 3.993196 +15 0 +16 4.00021 +17 3.990509 +18 0 +19 4.000275 +20 3.986073 +21 0 +22 4.000961 +23 3.978371 +24 0 +25 4.001629 +26 3.965518 +27 0 +28 4.003895 +29 3.939236 +30 0 +31 4.008226 +32 3.844951 +33 0 +34 4.007679 +35 3.124481 +36 0 +37 33.35093 +38 14.82782 +39 28.7358 +40 0 +41 14.00256 +42 28.50568 +43 0 +44 13.79802 +45 28.42309 +46 0 +47 13.78777 +48 28.41192 +49 0 +50 13.81824 +51 28.42412 +52 0 +53 13.82636 +54 28.42414 +55 0 +56 13.83831 +57 28.43345 +58 0 +59 13.84581 +60 28.45347 + +Charge difference profile (A^-1): +1 0.000261236 +2 0.0004813468 +3 0 +4 -0.0001239374 +5 0.0009244365 +6 0 +7 -0.0004759758 +8 0.001859826 +9 0 +10 -0.001533903 +11 0.003566677 +12 0 +13 -0.001609239 +14 0.005602583 +15 0 +16 -0.00135324 +17 0.008276296 +18 0 +19 -0.001426423 +20 0.01272531 +21 0 +22 -0.002103496 +23 0.02041367 +24 0 +25 -0.002780649 +26 0.0332806 +27 0 +28 -0.005037562 +29 0.05954918 +30 0 +31 -0.009378082 +32 0.1538481 +33 0 +34 -0.008821524 +35 0.8743042 +36 0 +37 -4.928357 +38 -1.011519 +39 -0.3104078 +40 0 +41 -0.1922088 +42 -0.08310895 +43 0 +44 0.01828544 +45 0.002302799 +46 0 +47 0.02257818 +48 0.01065118 +49 0 +50 -0.001936001 +51 0.001268646 +52 0 +53 -0.01601389 +54 -0.001573178 +55 0 +56 -0.0220125 +57 -0.008062641 +58 0 +59 -0.03546654 +60 -0.0308972 + + +Inner cycle number 1: +Max det_pot = 0.006040431 + +Inner cycle number 2: +Max det_pot = 0.002066775 + +Inner cycle number 3: +Max det_pot = 0.001876139 + +Inner cycle number 4: +Max det_pot = 0.001701766 + +Inner cycle number 5: +Max det_pot = 0.001542482 + +Inner cycle number 6: +Max det_pot = 0.001397179 + +Inner cycle number 7: +Max det_pot = 0.001264798 + +Inner cycle number 8: +Max det_pot = 0.001144329 + +Inner cycle number 9: +Max det_pot = 0.001034815 + +Inner cycle number 10: +Max det_pot = 0.0009353555 + +Inner cycle number 11: +Max det_pot = 0.000845105 + +Inner cycle number 12: +Max det_pot = 0.0007632757 + +Inner cycle number 13: +Max det_pot = 0.0006891349 + +Inner cycle number 14: +Max det_pot = 0.0006220037 + +Inner cycle number 15: +Max det_pot = 0.0005612551 + +Inner cycle number 16: +Max det_pot = 0.0005063115 + +Inner cycle number 17: +Max det_pot = 0.0004566421 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009588123 +1 -0.000980918 +2 -0.0009842717 +3 -0.001003317 +4 -0.001040794 +5 -0.001045103 +6 -0.001047754 +7 -0.001007241 +8 -0.0009642175 +9 -0.0008983191 +10 -0.000654185 +11 -0.0005613612 +12 -0.0004230775 +13 -3.792378e-05 +14 9.820782e-05 +15 0.000334884 +16 0.0009127475 +17 0.001198597 +18 0.001692358 +19 0.002750871 +20 0.003432075 +21 0.004517643 +22 0.006637968 +23 0.00818399 +24 0.01047197 +25 0.0145557 +26 0.01769802 +27 0.02194487 +28 0.02859429 +29 0.03144854 +30 0.03472728 +31 0.03824936 +32 0.02286259 +33 0.004122139 +34 -0.02381138 +35 -0.1628392 +36 -0.4026621 +37 -0.2502981 +38 -0.07629584 +39 -0.05390135 +40 -0.03150686 +41 -0.01005126 +42 -0.004293318 +43 0.001464627 +44 0.0009384045 +45 0.001815033 +46 0.002691661 +47 0.001161076 +48 0.0001490073 +49 -0.0008630615 +50 -0.0006595232 +51 -0.001727126 +52 -0.002794729 +53 -0.001232766 +54 -0.002485613 +55 -0.00373846 +56 -0.002238089 +57 -0.004503669 +58 -0.00676925 +59 -0.005194362 +Maximum potential change = 0.001968316 +Maximum charge distribution change = 0.00150028 + +Current early stop count is: 0 + +Starting outer iteration number: 172 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998588 +2 3.998241 +3 0 +4 3.99898 +5 3.997769 +6 0 +7 3.999322 +8 3.996837 +9 0 +10 4.000389 +11 3.995126 +12 0 +13 4.000456 +14 3.993095 +15 0 +16 4.000209 +17 3.990386 +18 0 +19 4.000275 +20 3.985942 +21 0 +22 4.000966 +23 3.978255 +24 0 +25 4.00165 +26 3.965402 +27 0 +28 4.003942 +29 3.9391 +30 0 +31 4.008286 +32 3.844755 +33 0 +34 4.007687 +35 3.123943 +36 0 +37 33.35008 +38 14.82669 +39 28.73619 +40 0 +41 14.00312 +42 28.50598 +43 0 +44 13.79809 +45 28.42312 +46 0 +47 13.78772 +48 28.41191 +49 0 +50 13.81817 +51 28.4241 +52 0 +53 13.82632 +54 28.42413 +55 0 +56 13.83829 +57 28.43344 +58 0 +59 13.84578 +60 28.45344 + +Charge difference profile (A^-1): +1 0.0002608094 +2 0.0005579146 +3 0 +4 -0.0001224072 +5 0.001016121 +6 0 +7 -0.0004738867 +8 0.001961663 +9 0 +10 -0.001531688 +11 0.00365859 +12 0 +13 -0.001607363 +14 0.005703335 +15 0 +16 -0.001351724 +17 0.00839897 +18 0 +19 -0.001426365 +20 0.0128563 +21 0 +22 -0.002109085 +23 0.02052943 +24 0 +25 -0.002801436 +26 0.0333965 +27 0 +28 -0.005084415 +29 0.05968465 +30 0 +31 -0.009437291 +32 0.1540435 +33 0 +34 -0.00883031 +35 0.8748415 +36 0 +37 -4.927514 +38 -1.010388 +39 -0.3107983 +40 0 +41 -0.1927704 +42 -0.08340763 +43 0 +44 0.01820768 +45 0.002269013 +46 0 +47 0.02263217 +48 0.01066362 +49 0 +50 -0.00186942 +51 0.001292928 +52 0 +53 -0.0159761 +54 -0.001563025 +55 0 +56 -0.02198631 +57 -0.008056013 +58 0 +59 -0.03543058 +60 -0.03087468 + + +Inner cycle number 1: +Max det_pot = 0.006050271 + +Inner cycle number 2: +Max det_pot = 0.002062387 + +Inner cycle number 3: +Max det_pot = 0.001872121 + +Inner cycle number 4: +Max det_pot = 0.001698094 + +Inner cycle number 5: +Max det_pot = 0.001539129 + +Inner cycle number 6: +Max det_pot = 0.001394123 + +Inner cycle number 7: +Max det_pot = 0.001262016 + +Inner cycle number 8: +Max det_pot = 0.001141799 + +Inner cycle number 9: +Max det_pot = 0.001032516 + +Inner cycle number 10: +Max det_pot = 0.0009332684 + +Inner cycle number 11: +Max det_pot = 0.000843212 + +Inner cycle number 12: +Max det_pot = 0.00076156 + +Inner cycle number 13: +Max det_pot = 0.0006875809 + +Inner cycle number 14: +Max det_pot = 0.0006205971 + +Inner cycle number 15: +Max det_pot = 0.0005599826 + +Inner cycle number 16: +Max det_pot = 0.0005051609 + +Inner cycle number 17: +Max det_pot = 0.0004556023 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009592644 +1 -0.0009778423 +2 -0.0009853152 +3 -0.001004552 +4 -0.001035133 +5 -0.001044355 +6 -0.001047402 +7 -0.0009986407 +8 -0.0009613516 +9 -0.0008964393 +10 -0.0006445265 +11 -0.0005562129 +12 -0.0004176882 +13 -2.313789e-05 +14 0.0001089974 +15 0.0003473494 +16 0.0009381426 +17 0.0012203 +18 0.001717424 +19 0.002793363 +20 0.003473516 +21 0.0045657 +22 0.006707899 +23 0.008259185 +24 0.01055935 +25 0.01466908 +26 0.01780833 +27 0.02205257 +28 0.02869915 +29 0.03148692 +30 0.03468448 +31 0.03809886 +32 0.02250364 +33 0.003537618 +34 -0.02463718 +35 -0.1640104 +36 -0.4044293 +37 -0.2515022 +38 -0.07693272 +39 -0.05435367 +40 -0.03177462 +41 -0.01015141 +42 -0.004349226 +43 0.001452958 +44 0.0009438184 +45 0.001826243 +46 0.002708668 +47 0.001169665 +48 0.0001555248 +49 -0.0008586159 +50 -0.0006622181 +51 -0.001731805 +52 -0.002801392 +53 -0.00124173 +54 -0.002497177 +55 -0.003752623 +56 -0.002254065 +57 -0.004524787 +58 -0.006795509 +59 -0.005223755 +Maximum potential change = 0.001964016 +Maximum charge distribution change = 0.001256932 + +Current early stop count is: 0 + +Starting outer iteration number: 173 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99859 +2 3.998181 +3 0 +4 3.99898 +5 3.997698 +6 0 +7 3.999323 +8 3.996759 +9 0 +10 4.000389 +11 3.995054 +12 0 +13 4.000456 +14 3.993017 +15 0 +16 4.00021 +17 3.990294 +18 0 +19 4.000277 +20 3.985844 +21 0 +22 4.000975 +23 3.978167 +24 0 +25 4.001674 +26 3.965315 +27 0 +28 4.003991 +29 3.939015 +30 0 +31 4.008348 +32 3.844615 +33 0 +34 4.007699 +35 3.123448 +36 0 +37 33.34939 +38 14.82571 +39 28.73664 +40 0 +41 14.00368 +42 28.50628 +43 0 +44 13.7982 +45 28.42316 +46 0 +47 13.78767 +48 28.4119 +49 0 +50 13.81812 +51 28.42408 +52 0 +53 13.82629 +54 28.42412 +55 0 +56 13.83826 +57 28.43344 +58 0 +59 13.84574 +60 28.45342 + +Charge difference profile (A^-1): +1 0.0002581494 +2 0.0006180042 +3 0 +4 -0.0001232287 +5 0.001087198 +6 0 +7 -0.0004742478 +8 0.002039927 +9 0 +10 -0.001531951 +11 0.003730868 +12 0 +13 -0.001607996 +14 0.00578141 +15 0 +16 -0.00135281 +17 0.008490513 +18 0 +19 -0.001429038 +20 0.01295506 +21 0 +22 -0.002117501 +23 0.02061801 +24 0 +25 -0.002825167 +26 0.0334836 +27 0 +28 -0.00513417 +29 0.05977005 +30 0 +31 -0.009499145 +32 0.1541836 +33 0 +34 -0.008841902 +35 0.8753364 +36 0 +37 -4.926816 +38 -1.009413 +39 -0.3112523 +40 0 +41 -0.1933354 +42 -0.08371177 +43 0 +44 0.0181054 +45 0.002224179 +46 0 +47 0.02267647 +48 0.01067217 +49 0 +50 -0.001813767 +51 0.001312953 +52 0 +53 -0.01594014 +54 -0.001554096 +55 0 +56 -0.02196338 +57 -0.008050638 +58 0 +59 -0.03539591 +60 -0.03085287 + + +Inner cycle number 1: +Max det_pot = 0.006061283 + +Inner cycle number 2: +Max det_pot = 0.002058111 + +Inner cycle number 3: +Max det_pot = 0.001868206 + +Inner cycle number 4: +Max det_pot = 0.001694515 + +Inner cycle number 5: +Max det_pot = 0.001535863 + +Inner cycle number 6: +Max det_pot = 0.001391145 + +Inner cycle number 7: +Max det_pot = 0.001259305 + +Inner cycle number 8: +Max det_pot = 0.001139333 + +Inner cycle number 9: +Max det_pot = 0.001030276 + +Inner cycle number 10: +Max det_pot = 0.000931235 + +Inner cycle number 11: +Max det_pot = 0.0008413677 + +Inner cycle number 12: +Max det_pot = 0.0007598884 + +Inner cycle number 13: +Max det_pot = 0.000686067 + +Inner cycle number 14: +Max det_pot = 0.0006192268 + +Inner cycle number 15: +Max det_pot = 0.000558743 + +Inner cycle number 16: +Max det_pot = 0.0005040401 + +Inner cycle number 17: +Max det_pot = 0.0004545892 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009593881 +1 -0.0009747975 +2 -0.0009860154 +3 -0.001005427 +4 -0.001029625 +5 -0.001043222 +6 -0.001046612 +7 -0.0009902485 +8 -0.0009580863 +9 -0.0008941101 +10 -0.000635029 +11 -0.0005506578 +12 -0.0004118328 +13 -8.529849e-06 +14 0.0001202757 +15 0.0003603836 +16 0.0009632925 +17 0.001242608 +18 0.001743195 +19 0.002835573 +20 0.003515611 +21 0.004614497 +22 0.006777583 +23 0.008334955 +24 0.01064727 +25 0.01478165 +26 0.01791854 +27 0.02215985 +28 0.02880163 +29 0.03152366 +30 0.03463967 +31 0.03794447 +32 0.02214273 +33 0.002951951 +34 -0.02546503 +35 -0.1651816 +36 -0.4061927 +37 -0.252705 +38 -0.07757099 +39 -0.05480712 +40 -0.03204325 +41 -0.01025211 +42 -0.00440556 +43 0.001440989 +44 0.0009491691 +45 0.001837411 +46 0.002725652 +47 0.001178278 +48 0.0001620764 +49 -0.0008541251 +50 -0.0006648853 +51 -0.001736447 +52 -0.002808009 +53 -0.00125069 +54 -0.00250872 +55 -0.003766751 +56 -0.002270047 +57 -0.004545878 +58 -0.006821709 +59 -0.005253116 +Maximum potential change = 0.001959826 +Maximum charge distribution change = 0.001083896 + +Current early stop count is: 0 + +Starting outer iteration number: 174 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998593 +2 3.998053 +3 0 +4 3.998981 +5 3.997556 +6 0 +7 3.999323 +8 3.996608 +9 0 +10 4.000389 +11 3.994913 +12 0 +13 4.000457 +14 3.992868 +15 0 +16 4.000211 +17 3.990123 +18 0 +19 4.00028 +20 3.985667 +21 0 +22 4.000983 +23 3.978007 +24 0 +25 4.001697 +26 3.965159 +27 0 +28 4.004041 +29 3.938833 +30 0 +31 4.008409 +32 3.844376 +33 0 +34 4.00771 +35 3.122873 +36 0 +37 33.34849 +38 14.82453 +39 28.737 +40 0 +41 14.00424 +42 28.50658 +43 0 +44 13.79827 +45 28.4232 +46 0 +47 13.78761 +48 28.41188 +49 0 +50 13.81805 +51 28.42405 +52 0 +53 13.82625 +54 28.42411 +55 0 +56 13.83824 +57 28.43343 +58 0 +59 13.84571 +60 28.4534 + +Charge difference profile (A^-1): +1 0.0002555752 +2 0.00074588 +3 0 +4 -0.0001238924 +5 0.001229278 +6 0 +7 -0.0004744464 +8 0.002190934 +9 0 +10 -0.001532175 +11 0.003871651 +12 0 +13 -0.001608515 +14 0.005930894 +15 0 +16 -0.001353678 +17 0.00866139 +18 0 +19 -0.001431519 +20 0.01313144 +21 0 +22 -0.002125906 +23 0.02077821 +24 0 +25 -0.002848891 +26 0.03363995 +27 0 +28 -0.005183708 +29 0.05995157 +30 0 +31 -0.009560384 +32 0.1544229 +33 0 +34 -0.008853153 +35 0.8759122 +36 0 +37 -4.925919 +38 -1.008232 +39 -0.3116102 +40 0 +41 -0.1938892 +42 -0.08400777 +43 0 +44 0.01803382 +45 0.002192205 +46 0 +47 0.0227354 +48 0.01068571 +49 0 +50 -0.001746112 +51 0.001337425 +52 0 +53 -0.01590199 +54 -0.001543676 +55 0 +56 -0.02193767 +57 -0.008044057 +58 0 +59 -0.03535973 +60 -0.03083044 + + +Inner cycle number 1: +Max det_pot = 0.006072799 + +Inner cycle number 2: +Max det_pot = 0.002053728 + +Inner cycle number 3: +Max det_pot = 0.001864193 + +Inner cycle number 4: +Max det_pot = 0.001690848 + +Inner cycle number 5: +Max det_pot = 0.001532516 + +Inner cycle number 6: +Max det_pot = 0.001388094 + +Inner cycle number 7: +Max det_pot = 0.001256527 + +Inner cycle number 8: +Max det_pot = 0.001136807 + +Inner cycle number 9: +Max det_pot = 0.001027981 + +Inner cycle number 10: +Max det_pot = 0.0009291514 + +Inner cycle number 11: +Max det_pot = 0.0008394779 + +Inner cycle number 12: +Max det_pot = 0.0007581757 + +Inner cycle number 13: +Max det_pot = 0.0006845158 + +Inner cycle number 14: +Max det_pot = 0.0006178227 + +Inner cycle number 15: +Max det_pot = 0.0005574728 + +Inner cycle number 16: +Max det_pot = 0.0005028916 + +Inner cycle number 17: +Max det_pot = 0.0004535513 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009591703 +1 -0.000971427 +2 -0.000986363 +3 -0.00100594 +4 -0.001023884 +5 -0.001041702 +6 -0.001045387 +7 -0.0009816613 +8 -0.0009544238 +9 -0.0008913377 +10 -0.0006253145 +11 -0.000544697 +12 -0.0004055177 +13 6.298852e-06 +14 0.0001320372 +15 0.0003739749 +16 0.0009886507 +17 0.001265507 +18 0.001769649 +19 0.002877958 +20 0.003558339 +21 0.004664009 +22 0.00684744 +23 0.008411276 +24 0.0107357 +25 0.01489383 +26 0.01802861 +27 0.02226665 +28 0.02890229 +29 0.03155873 +30 0.03459283 +31 0.03778686 +32 0.02177985 +33 0.002365098 +34 -0.02629425 +35 -0.1663522 +36 -0.4079523 +37 -0.2539063 +38 -0.07821056 +39 -0.05526163 +40 -0.03231271 +41 -0.01035335 +42 -0.004462292 +43 0.001428769 +44 0.0009544664 +45 0.001848552 +46 0.002742637 +47 0.001186918 +48 0.0001686739 +49 -0.0008495697 +50 -0.0006675211 +51 -0.001741048 +52 -0.002814575 +53 -0.001259642 +54 -0.002520241 +55 -0.003780839 +56 -0.002286034 +57 -0.004566941 +58 -0.006847849 +59 -0.005282445 +Maximum potential change = 0.001955532 +Maximum charge distribution change = 0.001312161 + +Current early stop count is: 0 + +Starting outer iteration number: 175 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998593 +2 3.997929 +3 0 +4 3.99898 +5 3.997419 +6 0 +7 3.999321 +8 3.996463 +9 0 +10 4.000388 +11 3.994779 +12 0 +13 4.000456 +14 3.992725 +15 0 +16 4.00021 +17 3.98996 +18 0 +19 4.000281 +20 3.9855 +21 0 +22 4.00099 +23 3.977856 +24 0 +25 4.00172 +26 3.965014 +27 0 +28 4.004089 +29 3.938657 +30 0 +31 4.008468 +32 3.844142 +33 0 +34 4.00772 +35 3.122309 +36 0 +37 33.3475 +38 14.82325 +39 28.73731 +40 0 +41 14.00478 +42 28.50687 +43 0 +44 13.79832 +45 28.42322 +46 0 +47 13.78755 +48 28.41187 +49 0 +50 13.81797 +51 28.42402 +52 0 +53 13.82621 +54 28.4241 +55 0 +56 13.83821 +57 28.43343 +58 0 +59 13.84567 +60 28.45338 + +Charge difference profile (A^-1): +1 0.0002549472 +2 0.0008692409 +3 0 +4 -0.0001226895 +5 0.001365417 +6 0 +7 -0.000472865 +8 0.002335153 +9 0 +10 -0.001530628 +11 0.004005539 +12 0 +13 -0.00160729 +14 0.006073142 +15 0 +16 -0.001352906 +17 0.00882487 +18 0 +19 -0.001432483 +20 0.01329843 +21 0 +22 -0.002132862 +23 0.02092851 +24 0 +25 -0.002871273 +26 0.03378417 +27 0 +28 -0.005231897 +29 0.06012767 +30 0 +31 -0.009619973 +32 0.154657 +33 0 +34 -0.008862913 +35 0.876476 +36 0 +37 -4.924931 +38 -1.006953 +39 -0.3119193 +40 0 +41 -0.1944361 +42 -0.08429964 +43 0 +44 0.01797942 +45 0.00216719 +46 0 +47 0.02280249 +48 0.01070212 +49 0 +50 -0.00167064 +51 0.001364727 +52 0 +53 -0.0158625 +54 -0.001532147 +55 0 +56 -0.0219094 +57 -0.00803638 +58 0 +59 -0.03532222 +60 -0.03080732 + + +Inner cycle number 1: +Max det_pot = 0.006084776 + +Inner cycle number 2: +Max det_pot = 0.002049307 + +Inner cycle number 3: +Max det_pot = 0.001860146 + +Inner cycle number 4: +Max det_pot = 0.001687148 + +Inner cycle number 5: +Max det_pot = 0.001529139 + +Inner cycle number 6: +Max det_pot = 0.001385016 + +Inner cycle number 7: +Max det_pot = 0.001253725 + +Inner cycle number 8: +Max det_pot = 0.001134258 + +Inner cycle number 9: +Max det_pot = 0.001025665 + +Inner cycle number 10: +Max det_pot = 0.0009270498 + +Inner cycle number 11: +Max det_pot = 0.0008375718 + +Inner cycle number 12: +Max det_pot = 0.0007564483 + +Inner cycle number 13: +Max det_pot = 0.0006829513 + +Inner cycle number 14: +Max det_pot = 0.0006164067 + +Inner cycle number 15: +Max det_pot = 0.0005561918 + +Inner cycle number 16: +Max det_pot = 0.0005017334 + +Inner cycle number 17: +Max det_pot = 0.0004525045 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.0009586084 +1 -0.0009677821 +2 -0.0009863646 +3 -0.00100609 +4 -0.001017961 +5 -0.001039808 +6 -0.001043739 +7 -0.0009729286 +8 -0.0009503821 +9 -0.0008881303 +10 -0.0006154315 +11 -0.0005383469 +12 -0.0003987521 +13 2.129969e-05 +14 0.0001442604 +15 0.0003881068 +16 0.001014173 +17 0.001288969 +18 0.00179676 +19 0.002920474 +20 0.003601662 +21 0.004714207 +22 0.006917425 +23 0.008488105 +24 0.0108246 +25 0.01500557 +26 0.01813848 +27 0.02237294 +28 0.02900114 +29 0.03159209 +30 0.03454392 +31 0.03762605 +32 0.02141495 +33 0.001777015 +34 -0.02712487 +35 -0.1675223 +36 -0.4097079 +37 -0.2551059 +38 -0.07885139 +39 -0.0557172 +40 -0.03258301 +41 -0.01045514 +42 -0.004519408 +43 0.001416321 +44 0.0009597141 +45 0.001859674 +46 0.002759633 +47 0.001195586 +48 0.000175323 +49 -0.0008449401 +50 -0.0006701236 +51 -0.001745607 +52 -0.00282109 +53 -0.001268587 +54 -0.002531736 +55 -0.003794885 +56 -0.002302023 +57 -0.004587975 +58 -0.006873927 +59 -0.005311739 +Maximum potential change = 0.001951201 +Maximum charge distribution change = 0.001421109 + +Current early stop count is: 0 + +Starting outer iteration number: 176 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998597 +2 3.997858 +3 0 +4 3.998982 +5 3.99734 +6 0 +7 3.999323 +8 3.996379 +9 0 +10 4.00039 +11 3.994701 +12 0 +13 4.000458 +14 3.992642 +15 0 +16 4.000213 +17 3.989865 +18 0 +19 4.000286 +20 3.985402 +21 0 +22 4.001001 +23 3.977768 +24 0 +25 4.001746 +26 3.964933 +27 0 +28 4.004142 +29 3.938573 +30 0 +31 4.008532 +32 3.844005 +33 0 +34 4.007734 +35 3.121824 +36 0 +37 33.34685 +38 14.82231 +39 28.73776 +40 0 +41 14.00534 +42 28.50717 +43 0 +44 13.79842 +45 28.42327 +46 0 +47 13.7875 +48 28.41186 +49 0 +50 13.81791 +51 28.424 +52 0 +53 13.82617 +54 28.42409 +55 0 +56 13.83819 +57 28.43342 +58 0 +59 13.84563 +60 28.45335 + +Charge difference profile (A^-1): +1 0.0002509137 +2 0.000940457 +3 0 +4 -0.0001251061 +5 0.001444721 +6 0 +7 -0.0004750533 +8 0.002419469 +9 0 +10 -0.001532791 +11 0.004084367 +12 0 +13 -0.001609882 +14 0.006156729 +15 0 +16 -0.001356178 +17 0.008919815 +18 0 +19 -0.00143767 +20 0.01339665 +21 0 +22 -0.002144059 +23 0.0210164 +24 0 +25 -0.002898061 +26 0.03386558 +27 0 +28 -0.00528456 +29 0.06021237 +30 0 +31 -0.009683859 +32 0.1547938 +33 0 +34 -0.008877034 +35 0.8769606 +36 0 +37 -4.924283 +38 -1.006011 +39 -0.3123726 +40 0 +41 -0.1949944 +42 -0.08460406 +43 0 +44 0.01788065 +45 0.002122365 +46 0 +47 0.02284956 +48 0.01071124 +49 0 +50 -0.001611717 +51 0.001385619 +52 0 +53 -0.01582614 +54 -0.001522407 +55 0 +56 -0.02188432 +57 -0.008029994 +58 0 +59 -0.03528608 +60 -0.03078488 + + +Inner cycle number 1: +Max det_pot = 0.006097745 + +Inner cycle number 2: +Max det_pot = 0.00204512 + +Inner cycle number 3: +Max det_pot = 0.001856313 + +Inner cycle number 4: +Max det_pot = 0.001683645 + +Inner cycle number 5: +Max det_pot = 0.001525942 + +Inner cycle number 6: +Max det_pot = 0.001382102 + +Inner cycle number 7: +Max det_pot = 0.001251072 + +Inner cycle number 8: +Max det_pot = 0.001131846 + +Inner cycle number 9: +Max det_pot = 0.001023474 + +Inner cycle number 10: +Max det_pot = 0.0009250604 + +Inner cycle number 11: +Max det_pot = 0.0008357675 + +Inner cycle number 12: +Max det_pot = 0.0007548131 + +Inner cycle number 13: +Max det_pot = 0.0006814704 + +Inner cycle number 14: +Max det_pot = 0.0006150662 + +Inner cycle number 15: +Max det_pot = 0.0005549792 + +Inner cycle number 16: +Max det_pot = 0.000500637 + +Inner cycle number 17: +Max det_pot = 0.0004515137 +... converged at inner iteration number: 17 + +Converged potential from Poisson solver (V): +0 -0.000957761 +1 -0.0009641044 +2 -0.0009860553 +3 -0.001005928 +4 -0.001012109 +5 -0.001037586 +6 -0.001041724 +7 -0.0009643126 +8 -0.000946009 +9 -0.0008845451 +10 -0.0006056206 +11 -0.000531652 +12 -0.0003915954 +13 3.621824e-05 +14 0.0001568942 +15 0.00040271 +16 0.001039565 +17 0.001312928 +18 0.00182445 +19 0.002962835 +20 0.003645513 +21 0.004765013 +22 0.006987278 +23 0.008565372 +24 0.01091388 +25 0.01511662 +26 0.01824807 +27 0.0224786 +28 0.02909777 +29 0.03162364 +30 0.03449284 +31 0.03746166 +32 0.02104796 +33 0.001187595 +34 -0.02795726 +35 -0.1686922 +36 -0.4114599 +37 -0.2563044 +38 -0.07949359 +39 -0.05617388 +40 -0.03285416 +41 -0.01055747 +42 -0.00457695 +43 0.001403575 +44 0.0009648965 +45 0.001870752 +46 0.002776608 +47 0.001204278 +48 0.0001820076 +49 -0.0008402626 +50 -0.0006726978 +51 -0.001750129 +52 -0.002827559 +53 -0.001277526 +54 -0.00254321 +55 -0.003808895 +56 -0.002318017 +57 -0.004608982 +58 -0.006899946 +59 -0.005341 +Maximum potential change = 0.001947101 +Maximum charge distribution change = 0.001045884 + +Current early stop count is: 0 + +Starting outer iteration number: 177 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998607 +2 3.997773 +3 0 +4 3.99899 +5 3.997249 +6 0 +7 3.999331 +8 3.996284 +9 0 +10 4.000398 +11 3.99461 +12 0 +13 4.000466 +14 3.992548 +15 0 +16 4.000222 +17 3.989762 +18 0 +19 4.000297 +20 3.985297 +21 0 +22 4.001018 +23 3.977674 +24 0 +25 4.001779 +26 3.964848 +27 0 +28 4.0042 +29 3.938485 +30 0 +31 4.008601 +32 3.843868 +33 0 +34 4.007753 +35 3.121339 +36 0 +37 33.34636 +38 14.82152 +39 28.73827 +40 0 +41 14.0059 +42 28.50748 +43 0 +44 13.79853 +45 28.42332 +46 0 +47 13.78746 +48 28.41185 +49 0 +50 13.81786 +51 28.42399 +52 0 +53 13.82614 +54 28.42408 +55 0 +56 13.83816 +57 28.43341 +58 0 +59 13.8456 +60 28.45333 + +Charge difference profile (A^-1): +1 0.0002412502 +2 0.001025728 +3 0 +4 -0.0001330268 +5 0.001536113 +6 0 +7 -0.0004827113 +8 0.002514502 +9 0 +10 -0.001540551 +11 0.004174649 +12 0 +13 -0.001617989 +14 0.006250895 +15 0 +16 -0.001364822 +17 0.009023325 +18 0 +19 -0.001448221 +20 0.01350141 +21 0 +22 -0.002160817 +23 0.02111107 +24 0 +25 -0.002930378 +26 0.03395094 +27 0 +28 -0.005342458 +29 0.06029967 +30 0 +31 -0.009752615 +32 0.1549301 +33 0 +34 -0.008896275 +35 0.8774459 +36 0 +37 -4.923788 +38 -1.005216 +39 -0.3128857 +40 0 +41 -0.1955533 +42 -0.08491328 +43 0 +44 0.01776645 +45 0.002069435 +46 0 +47 0.02289197 +48 0.01071764 +49 0 +50 -0.001559288 +51 0.00140354 +52 0 +53 -0.01579116 +54 -0.001513343 +55 0 +56 -0.02186024 +57 -0.00802407 +58 0 +59 -0.03524909 +60 -0.0307626 + + +Inner cycle number 1: +Max det_pot = 0.006111549 + +Inner cycle number 2: +Max det_pot = 0.00204105 + +Inner cycle number 3: +Max det_pot = 0.001852588 + +Inner cycle number 4: +Max det_pot = 0.00168024 + +Inner cycle number 5: +Max det_pot = 0.001522834 + +Inner cycle number 6: +Max det_pot = 0.00137927 + +Inner cycle number 7: +Max det_pot = 0.001248493 + +Inner cycle number 8: +Max det_pot = 0.001129501 + +Inner cycle number 9: +Max det_pot = 0.001021343 + +Inner cycle number 10: +Max det_pot = 0.0009231266 + +Inner cycle number 11: +Max det_pot = 0.0008340138 + +Inner cycle number 12: +Max det_pot = 0.0007532237 + +Inner cycle number 13: +Max det_pot = 0.0006800309 + +Inner cycle number 14: +Max det_pot = 0.0006137634 + +Inner cycle number 15: +Max det_pot = 0.0005538007 + +Inner cycle number 16: +Max det_pot = 0.0004995714 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009566688 +1 -0.0009603786 +2 -0.0009854838 +3 -0.001005498 +4 -0.001006365 +5 -0.0010352 +6 -0.0010394 +7 -0.0009559197 +8 -0.0009415975 +9 -0.000880645 +10 -0.0005960222 +11 -0.0005250328 +12 -0.000384118 +13 5.078327e-05 +14 0.0001691752 +15 0.0004176892 +16 0.001064293 +17 0.001335968 +18 0.001852579 +19 0.003004063 +20 0.003687342 +21 0.004816225 +22 0.007055303 +23 0.00863864 +24 0.01100323 +25 0.01522424 +26 0.01835109 +27 0.02258323 +28 0.02919002 +29 0.0316514 +30 0.03443951 +31 0.03729874 +32 0.02069925 +33 0.0005978134 +34 -0.02877121 +35 -0.1698325 +36 -0.4131633 +37 -0.2574714 +38 -0.08012103 +39 -0.05662022 +40 -0.0331194 +41 -0.01065782 +42 -0.004633492 +43 0.001390837 +44 0.0009698818 +45 0.001881511 +46 0.002793141 +47 0.001212776 +48 0.0001885574 +49 -0.0008356612 +50 -0.0006751822 +51 -0.001754504 +52 -0.002833825 +53 -0.001286238 +54 -0.00255438 +55 -0.003822523 +56 -0.00233362 +57 -0.004629441 +58 -0.006925262 +59 -0.005369506 +Maximum potential change = 0.00189806 +Maximum charge distribution change = 0.0008842274 + +Current early stop count is: 0 + +Starting outer iteration number: 178 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998617 +2 3.997699 +3 0 +4 3.998999 +5 3.997171 +6 0 +7 3.99934 +8 3.996204 +9 0 +10 4.000406 +11 3.994535 +12 0 +13 4.000476 +14 3.992469 +15 0 +16 4.000232 +17 3.989674 +18 0 +19 4.000309 +20 3.985211 +21 0 +22 4.001037 +23 3.977598 +24 0 +25 4.001813 +26 3.964785 +27 0 +28 4.004259 +29 3.938411 +30 0 +31 4.00867 +32 3.843749 +33 0 +34 4.007769 +35 3.120887 +36 0 +37 33.34611 +38 14.82091 +39 28.73885 +40 0 +41 14.00645 +42 28.50779 +43 0 +44 13.79865 +45 28.42337 +46 0 +47 13.78742 +48 28.41185 +49 0 +50 13.81781 +51 28.42397 +52 0 +53 13.82611 +54 28.42407 +55 0 +56 13.83813 +57 28.43341 +58 0 +59 13.84555 +60 28.45331 + +Charge difference profile (A^-1): +1 0.0002310648 +2 0.001099247 +3 0 +4 -0.0001418092 +5 0.001613576 +6 0 +7 -0.0004914531 +8 0.002594472 +9 0 +10 -0.001549307 +11 0.004249659 +12 0 +13 -0.001627273 +14 0.006329388 +15 0 +16 -0.001375044 +17 0.009111344 +18 0 +19 -0.001460676 +20 0.01358784 +21 0 +22 -0.002179565 +23 0.0211865 +24 0 +25 -0.002964924 +26 0.03401391 +27 0 +28 -0.00540231 +29 0.06037404 +30 0 +31 -0.009821196 +32 0.1550494 +33 0 +34 -0.008911837 +35 0.8778984 +36 0 +37 -4.923545 +38 -1.00461 +39 -0.3134612 +40 0 +41 -0.1961029 +42 -0.08522327 +43 0 +44 0.01765174 +45 0.002014312 +46 0 +47 0.02293099 +48 0.01072268 +49 0 +50 -0.001507196 +51 0.001421002 +52 0 +53 -0.01575929 +54 -0.001504098 +55 0 +56 -0.02183233 +57 -0.008016597 +58 0 +59 -0.03520665 +60 -0.03073924 + + +Inner cycle number 1: +Max det_pot = 0.006108562 + +Inner cycle number 2: +Max det_pot = 0.002037252 + +Inner cycle number 3: +Max det_pot = 0.001849111 + +Inner cycle number 4: +Max det_pot = 0.001677063 + +Inner cycle number 5: +Max det_pot = 0.001519934 + +Inner cycle number 6: +Max det_pot = 0.001376627 + +Inner cycle number 7: +Max det_pot = 0.001246087 + +Inner cycle number 8: +Max det_pot = 0.001127313 + +Inner cycle number 9: +Max det_pot = 0.001019356 + +Inner cycle number 10: +Max det_pot = 0.0009213225 + +Inner cycle number 11: +Max det_pot = 0.0008323775 + +Inner cycle number 12: +Max det_pot = 0.0007517409 + +Inner cycle number 13: +Max det_pot = 0.000678688 + +Inner cycle number 14: +Max det_pot = 0.000612548 + +Inner cycle number 15: +Max det_pot = 0.0005527012 + +Inner cycle number 16: +Max det_pot = 0.0004985773 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009553569 +1 -0.0009565518 +2 -0.0009846533 +3 -0.001004823 +4 -0.001000613 +5 -0.00103253 +6 -0.0010368 +7 -0.0009475542 +8 -0.0009368796 +9 -0.000876461 +10 -0.0005864115 +11 -0.0005180641 +12 -0.000376356 +13 6.536496e-05 +14 0.0001819263 +15 0.0004329952 +16 0.00108903 +17 0.001359675 +18 0.001881082 +19 0.003045305 +20 0.003730087 +21 0.004867767 +22 0.007123407 +23 0.008713116 +24 0.01109255 +25 0.01533149 +26 0.018455 +27 0.02268681 +28 0.02928055 +29 0.0316777 +30 0.03438409 +31 0.03713233 +32 0.02034403 +33 8.175553e-06 +34 -0.02958925 +35 -0.1709759 +36 -0.4148679 +37 -0.2586407 +38 -0.08075145 +39 -0.05706879 +40 -0.03338613 +41 -0.01075896 +42 -0.004690595 +43 0.001377767 +44 0.0009748103 +45 0.001892249 +46 0.002809689 +47 0.001221315 +48 0.0001951537 +49 -0.0008310078 +50 -0.0006776472 +51 -0.001758858 +52 -0.002840068 +53 -0.001294966 +54 -0.002565556 +55 -0.003836145 +56 -0.002349266 +57 -0.004649921 +58 -0.006950576 +59 -0.00539805 +Maximum potential change = 0.00189443 +Maximum charge distribution change = 0.0006731351 + +Current early stop count is: 0 + +Starting outer iteration number: 179 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998659 +2 3.997698 +3 0 +4 3.999042 +5 3.997169 +6 0 +7 3.999385 +8 3.996201 +9 0 +10 4.00045 +11 3.994538 +12 0 +13 4.000521 +14 3.992468 +15 0 +16 4.000282 +17 3.989662 +18 0 +19 4.000363 +20 3.985206 +21 0 +22 4.001096 +23 3.97761 +24 0 +25 4.00189 +26 3.964817 +27 0 +28 4.004365 +29 3.93843 +30 0 +31 4.008786 +32 3.843737 +33 0 +34 4.00783 +35 3.120528 +36 0 +37 33.35212 +38 14.82527 +39 28.74158 +40 0 +41 14.00725 +42 28.50833 +43 0 +44 13.79923 +45 28.42363 +46 0 +47 13.7877 +48 28.41194 +49 0 +50 13.81809 +51 28.42404 +52 0 +53 13.82633 +54 28.42411 +55 0 +56 13.83824 +57 28.43342 +58 0 +59 13.84553 +60 28.45329 + +Charge difference profile (A^-1): +1 0.0001897727 +2 0.001100132 +3 0 +4 -0.0001847723 +5 0.001616148 +6 0 +7 -0.0005362925 +8 0.002597953 +9 0 +10 -0.001592493 +11 0.004247214 +12 0 +13 -0.001672709 +14 0.00633041 +15 0 +16 -0.001425019 +17 0.009122821 +18 0 +19 -0.001514629 +20 0.01359254 +21 0 +22 -0.00223843 +23 0.02117529 +24 0 +25 -0.003041315 +26 0.03398156 +27 0 +28 -0.005507911 +29 0.06035503 +30 0 +31 -0.009937811 +32 0.1550613 +33 0 +34 -0.008973211 +35 0.8782567 +36 0 +37 -4.929547 +38 -1.008967 +39 -0.31619 +40 0 +41 -0.196901 +42 -0.08576103 +43 0 +44 0.01707081 +45 0.001755442 +46 0 +47 0.02264504 +48 0.01063313 +49 0 +50 -0.001785591 +51 0.001347436 +52 0 +53 -0.0159794 +54 -0.001541323 +55 0 +56 -0.02193663 +57 -0.0080316 +58 0 +59 -0.03518174 +60 -0.030719 + + +Inner cycle number 1: +Max det_pot = 0.006111632 + +Inner cycle number 2: +Max det_pot = 0.002037426 + +Inner cycle number 3: +Max det_pot = 0.00184927 + +Inner cycle number 4: +Max det_pot = 0.001677208 + +Inner cycle number 5: +Max det_pot = 0.001520068 + +Inner cycle number 6: +Max det_pot = 0.001376748 + +Inner cycle number 7: +Max det_pot = 0.001246198 + +Inner cycle number 8: +Max det_pot = 0.001127414 + +Inner cycle number 9: +Max det_pot = 0.001019447 + +Inner cycle number 10: +Max det_pot = 0.0009214058 + +Inner cycle number 11: +Max det_pot = 0.0008324532 + +Inner cycle number 12: +Max det_pot = 0.0007518095 + +Inner cycle number 13: +Max det_pot = 0.0006787503 + +Inner cycle number 14: +Max det_pot = 0.0006126043 + +Inner cycle number 15: +Max det_pot = 0.0005527522 + +Inner cycle number 16: +Max det_pot = 0.0004986235 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009540562 +1 -0.0009529661 +2 -0.0009836394 +3 -0.001004136 +4 -0.0009952009 +5 -0.001029671 +6 -0.00103417 +7 -0.0009395744 +8 -0.0009319686 +9 -0.0008722296 +10 -0.0005771553 +11 -0.0005108765 +12 -0.0003685538 +13 7.958668e-05 +14 0.0001949672 +15 0.0004483625 +16 0.001113386 +17 0.001383778 +18 0.001909683 +19 0.003086111 +20 0.003773325 +21 0.00491938 +22 0.007191049 +23 0.008788126 +24 0.01118159 +25 0.01543769 +26 0.01855885 +27 0.02278904 +28 0.02936873 +29 0.03170218 +30 0.03432623 +31 0.03696236 +32 0.01998493 +33 -0.0005819953 +34 -0.03040979 +35 -0.1721211 +36 -0.416573 +37 -0.259816 +38 -0.08138477 +39 -0.05751941 +40 -0.03365404 +41 -0.01086079 +42 -0.004748543 +43 0.001363707 +44 0.0009795184 +45 0.001902624 +46 0.00282573 +47 0.001229804 +48 0.0002015012 +49 -0.0008268012 +50 -0.0006801544 +51 -0.001763399 +52 -0.002846643 +53 -0.001303723 +54 -0.002576823 +55 -0.003849923 +56 -0.00236493 +57 -0.004670391 +58 -0.006975851 +59 -0.005426564 +Maximum potential change = 0.001894597 +Maximum charge distribution change = 0.006669436 + +Current early stop count is: 1 + +Starting outer iteration number: 180 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998605 +2 3.997694 +3 0 +4 3.998984 +5 3.997162 +6 0 +7 3.999325 +8 3.996192 +9 0 +10 4.000392 +11 3.994529 +12 0 +13 4.000462 +14 3.992459 +15 0 +16 4.000221 +17 3.989651 +18 0 +19 4.000302 +20 3.985191 +21 0 +22 4.001042 +23 3.977594 +24 0 +25 4.001851 +26 3.964803 +27 0 +28 4.004348 +29 3.938404 +30 0 +31 4.008774 +32 3.843643 +33 0 +34 4.00777 +35 3.120134 +36 0 +37 33.34511 +38 14.8188 +39 28.73961 +40 0 +41 14.00756 +42 28.50839 +43 0 +44 13.79862 +45 28.42338 +46 0 +47 13.78708 +48 28.41179 +49 0 +50 13.81744 +51 28.42387 +52 0 +53 13.82586 +54 28.42402 +55 0 +56 13.83802 +57 28.43339 +58 0 +59 13.84549 +60 28.45326 + +Charge difference profile (A^-1): +1 0.0002434072 +2 0.001104498 +3 0 +4 -0.0001268041 +5 0.001622642 +6 0 +7 -0.0004765594 +8 0.002606765 +9 0 +10 -0.001534505 +11 0.00425563 +12 0 +13 -0.001613507 +14 0.006339342 +15 0 +16 -0.00136341 +17 0.009134072 +18 0 +19 -0.001453788 +20 0.01360788 +21 0 +22 -0.002185333 +23 0.02119041 +24 0 +25 -0.003002465 +26 0.03399593 +27 0 +28 -0.005490495 +29 0.06038061 +30 0 +31 -0.009926112 +32 0.1551555 +33 0 +34 -0.0089124 +35 0.8786509 +36 0 +37 -4.922537 +38 -1.002499 +39 -0.3142169 +40 0 +41 -0.1972077 +42 -0.08582369 +43 0 +44 0.01768557 +45 0.002005426 +46 0 +47 0.02326306 +48 0.01078058 +49 0 +50 -0.001140035 +51 0.001514744 +52 0 +53 -0.01551394 +54 -0.001453763 +55 0 +56 -0.02172306 +57 -0.007996683 +58 0 +59 -0.03514165 +60 -0.03069197 + + +Inner cycle number 1: +Max det_pot = 0.006110392 + +Inner cycle number 2: +Max det_pot = 0.002029383 + +Inner cycle number 3: +Max det_pot = 0.001841908 + +Inner cycle number 4: +Max det_pot = 0.00167048 + +Inner cycle number 5: +Max det_pot = 0.001513927 + +Inner cycle number 6: +Max det_pot = 0.001371152 + +Inner cycle number 7: +Max det_pot = 0.001241103 + +Inner cycle number 8: +Max det_pot = 0.001122781 + +Inner cycle number 9: +Max det_pot = 0.001015239 + +Inner cycle number 10: +Max det_pot = 0.0009175857 + +Inner cycle number 11: +Max det_pot = 0.0008289887 + +Inner cycle number 12: +Max det_pot = 0.0007486699 + +Inner cycle number 13: +Max det_pot = 0.0006759068 + +Inner cycle number 14: +Max det_pot = 0.0006100308 + +Inner cycle number 15: +Max det_pot = 0.0005504242 + +Inner cycle number 16: +Max det_pot = 0.0004965186 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009522242 +1 -0.0009495141 +2 -0.000982402 +3 -0.001002847 +4 -0.0009900063 +5 -0.001026587 +6 -0.001030904 +7 -0.0009318459 +8 -0.0009268309 +9 -0.0008673631 +10 -0.0005680948 +11 -0.0005034338 +12 -0.0003601022 +13 9.359743e-05 +14 0.0002083288 +15 0.0004644393 +16 0.001137478 +17 0.001408294 +18 0.00193905 +19 0.003126663 +20 0.003817061 +21 0.004971727 +22 0.007258488 +23 0.008863651 +24 0.01127104 +25 0.0155432 +26 0.01866261 +27 0.02289068 +28 0.02945491 +29 0.03172488 +30 0.03426668 +31 0.03678937 +32 0.01962233 +33 -0.001172179 +34 -0.03123216 +35 -0.1732646 +36 -0.4182705 +37 -0.2609818 +38 -0.08201747 +39 -0.05796992 +40 -0.03392237 +41 -0.01096297 +42 -0.004806237 +43 0.001350498 +44 0.000984394 +45 0.001913524 +46 0.002842653 +47 0.001238425 +48 0.0002083985 +49 -0.0008216276 +50 -0.0006825182 +51 -0.00176751 +52 -0.002852501 +53 -0.001312412 +54 -0.00258789 +55 -0.003863368 +56 -0.002380575 +57 -0.004690818 +58 -0.007001062 +59 -0.005455042 +Maximum potential change = 0.001886912 +Maximum charge distribution change = 0.007789255 + +Current early stop count is: 0 + +Starting outer iteration number: 181 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998596 +2 3.99769 +3 0 +4 3.998974 +5 3.997156 +6 0 +7 3.999315 +8 3.996185 +9 0 +10 4.000382 +11 3.994523 +12 0 +13 4.000453 +14 3.992452 +15 0 +16 4.000213 +17 3.989643 +18 0 +19 4.000297 +20 3.985182 +21 0 +22 4.001043 +23 3.977588 +24 0 +25 4.001868 +26 3.964804 +27 0 +28 4.00439 +29 3.938417 +30 0 +31 4.008826 +32 3.843607 +33 0 +34 4.007769 +35 3.119761 +36 0 +37 33.35141 +38 14.82132 +39 28.74164 +40 0 +41 14.00874 +42 28.50899 +43 0 +44 13.79892 +45 28.42347 +46 0 +47 13.78712 +48 28.4118 +49 0 +50 13.81719 +51 28.42381 +52 0 +53 13.82562 +54 28.42399 +55 0 +56 13.83805 +57 28.4334 +58 0 +59 13.84569 +60 28.45328 + +Charge difference profile (A^-1): +1 0.0002525187 +2 0.001108849 +3 0 +4 -0.0001166356 +5 0.001628439 +6 0 +7 -0.0004666513 +8 0.002613565 +9 0 +10 -0.001524603 +11 0.004262206 +12 0 +13 -0.001604214 +14 0.006346319 +15 0 +16 -0.001355448 +17 0.009141783 +18 0 +19 -0.001448382 +20 0.01361704 +21 0 +22 -0.002186354 +23 0.0211966 +24 0 +25 -0.003019475 +26 0.03399477 +27 0 +28 -0.005533272 +29 0.06036749 +30 0 +31 -0.009977451 +32 0.1551918 +33 0 +34 -0.008912016 +35 0.8790234 +36 0 +37 -4.928837 +38 -1.005014 +39 -0.3162509 +40 0 +41 -0.1983882 +42 -0.08642356 +43 0 +44 0.01738187 +45 0.001917969 +46 0 +47 0.02322426 +48 0.01077457 +49 0 +50 -0.0008862857 +51 0.001577878 +52 0 +53 -0.01527501 +54 -0.001416479 +55 0 +56 -0.02174537 +57 -0.008011199 +58 0 +59 -0.03534473 +60 -0.03070906 + + +Inner cycle number 1: +Max det_pot = 0.006115224 + +Inner cycle number 2: +Max det_pot = 0.002029773 + +Inner cycle number 3: +Max det_pot = 0.001842265 + +Inner cycle number 4: +Max det_pot = 0.001670807 + +Inner cycle number 5: +Max det_pot = 0.001514226 + +Inner cycle number 6: +Max det_pot = 0.001371424 + +Inner cycle number 7: +Max det_pot = 0.001241351 + +Inner cycle number 8: +Max det_pot = 0.001123006 + +Inner cycle number 9: +Max det_pot = 0.001015443 + +Inner cycle number 10: +Max det_pot = 0.0009177715 + +Inner cycle number 11: +Max det_pot = 0.0008291572 + +Inner cycle number 12: +Max det_pot = 0.0007488226 + +Inner cycle number 13: +Max det_pot = 0.0006760452 + +Inner cycle number 14: +Max det_pot = 0.000610156 + +Inner cycle number 15: +Max det_pot = 0.0005505375 + +Inner cycle number 16: +Max det_pot = 0.0004966211 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009502275 +1 -0.000946179 +2 -0.0009809855 +3 -0.001001343 +4 -0.0009850078 +5 -0.001023329 +6 -0.001027408 +7 -0.0009243508 +8 -0.0009215182 +9 -0.000862252 +10 -0.0005592165 +11 -0.0004957884 +12 -0.0003514045 +13 0.0001074149 +14 0.0002219491 +15 0.0004807917 +16 0.001161331 +17 0.001433147 +18 0.001968736 +19 0.003166968 +20 0.003861202 +21 0.005024374 +22 0.007325705 +23 0.008939574 +24 0.01136046 +25 0.01564798 +26 0.01876614 +27 0.02299125 +28 0.02953892 +29 0.03174572 +30 0.03420493 +31 0.03661307 +32 0.01925642 +33 -0.001763043 +34 -0.03205652 +35 -0.1744098 +36 -0.4199691 +37 -0.2621519 +38 -0.08265275 +39 -0.05842261 +40 -0.03419247 +41 -0.01106592 +42 -0.004864659 +43 0.001336599 +44 0.0009891527 +45 0.00192425 +46 0.002859347 +47 0.001247048 +48 0.0002154202 +49 -0.0008162077 +50 -0.0006848313 +51 -0.001771456 +52 -0.002858082 +53 -0.001321078 +54 -0.002598977 +55 -0.003876876 +56 -0.002396241 +57 -0.004711404 +58 -0.007026568 +59 -0.005483518 +Maximum potential change = 0.001887286 +Maximum charge distribution change = 0.006999883 + +Current early stop count is: 1 + +Starting outer iteration number: 182 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998592 +2 3.997686 +3 0 +4 3.998968 +5 3.997151 +6 0 +7 3.999309 +8 3.99618 +9 0 +10 4.000377 +11 3.994517 +12 0 +13 4.000448 +14 3.992447 +15 0 +16 4.000208 +17 3.989637 +18 0 +19 4.000294 +20 3.985175 +21 0 +22 4.001047 +23 3.977585 +24 0 +25 4.001887 +26 3.964809 +27 0 +28 4.004433 +29 3.938437 +30 0 +31 4.008875 +32 3.84358 +33 0 +34 4.00777 +35 3.119395 +36 0 +37 33.34204 +38 14.81558 +39 28.7398 +40 0 +41 14.00879 +42 28.50897 +43 0 +44 13.79908 +45 28.42351 +46 0 +47 13.78739 +48 28.41181 +49 0 +50 13.81756 +51 28.42385 +52 0 +53 13.8259 +54 28.42402 +55 0 +56 13.83798 +57 28.43337 +58 0 +59 13.84541 +60 28.45322 + +Charge difference profile (A^-1): +1 0.0002563978 +2 0.001112749 +3 0 +4 -0.0001112682 +5 0.001633411 +6 0 +7 -0.0004609616 +8 0.002619112 +9 0 +10 -0.001519391 +11 0.004267657 +12 0 +13 -0.00159918 +14 0.006352016 +15 0 +16 -0.00135065 +17 0.009147637 +18 0 +19 -0.001445682 +20 0.01362358 +21 0 +22 -0.002190298 +23 0.02119979 +24 0 +25 -0.003038823 +26 0.03398915 +27 0 +28 -0.005575877 +29 0.06034766 +30 0 +31 -0.01002712 +32 0.1552191 +33 0 +34 -0.008912651 +35 0.8793898 +36 0 +37 -4.919472 +38 -0.999274 +39 -0.3144099 +40 0 +41 -0.198446 +42 -0.0864033 +43 0 +44 0.01721878 +45 0.001883433 +46 0 +47 0.0229575 +48 0.01076483 +49 0 +50 -0.001259816 +51 0.001534782 +52 0 +53 -0.01555609 +54 -0.001453601 +55 0 +56 -0.02168159 +57 -0.007981505 +58 0 +59 -0.03505968 +60 -0.03064993 + + +Inner cycle number 1: +Max det_pot = 0.006122013 + +Inner cycle number 2: +Max det_pot = 0.002020279 + +Inner cycle number 3: +Max det_pot = 0.001833576 + +Inner cycle number 4: +Max det_pot = 0.001662866 + +Inner cycle number 5: +Max det_pot = 0.001506979 + +Inner cycle number 6: +Max det_pot = 0.001364819 + +Inner cycle number 7: +Max det_pot = 0.001235339 + +Inner cycle number 8: +Max det_pot = 0.001117539 + +Inner cycle number 9: +Max det_pot = 0.001010477 + +Inner cycle number 10: +Max det_pot = 0.0009132641 + +Inner cycle number 11: +Max det_pot = 0.0008250695 + +Inner cycle number 12: +Max det_pot = 0.0007451183 + +Inner cycle number 13: +Max det_pot = 0.0006726905 + +Inner cycle number 14: +Max det_pot = 0.0006071198 + +Inner cycle number 15: +Max det_pot = 0.0005477911 + +Inner cycle number 16: +Max det_pot = 0.000494138 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009480955 +1 -0.0009429424 +2 -0.0009794096 +3 -0.0009996452 +4 -0.0009801801 +5 -0.001019917 +6 -0.001023701 +7 -0.0009170613 +8 -0.0009160551 +9 -0.0008569206 +10 -0.0005504948 +11 -0.000487965 +12 -0.0003424804 +13 0.000121067 +14 0.0002357975 +15 0.0004974055 +16 0.001184976 +17 0.001458294 +18 0.001998727 +19 0.003207064 +20 0.003905698 +21 0.005077313 +22 0.007392733 +23 0.009015823 +24 0.01144985 +25 0.01575205 +26 0.01886935 +27 0.02309077 +28 0.02962081 +29 0.03176466 +30 0.03414097 +31 0.03643349 +32 0.01888739 +33 -0.002354717 +34 -0.03288255 +35 -0.1755527 +36 -0.4216586 +37 -0.2633139 +38 -0.08328752 +39 -0.05887505 +40 -0.03446257 +41 -0.01116914 +42 -0.004923392 +43 0.001322358 +44 0.000993856 +45 0.001934715 +46 0.002875575 +47 0.00125568 +48 0.0002221353 +49 -0.0008114093 +50 -0.0006871664 +51 -0.001775643 +52 -0.002864119 +53 -0.001329773 +54 -0.002610029 +55 -0.003890286 +56 -0.002411891 +57 -0.004731753 +58 -0.007051614 +59 -0.005511931 +Maximum potential change = 0.001878216 +Maximum charge distribution change = 0.0104058 + +Current early stop count is: 0 + +Starting outer iteration number: 183 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998591 +2 3.997683 +3 0 +4 3.998967 +5 3.997147 +6 0 +7 3.999308 +8 3.996175 +9 0 +10 4.000375 +11 3.994513 +12 0 +13 4.000447 +14 3.992442 +15 0 +16 4.000208 +17 3.989633 +18 0 +19 4.000297 +20 3.985171 +21 0 +22 4.001057 +23 3.977584 +24 0 +25 4.001912 +26 3.964818 +27 0 +28 4.004483 +29 3.938462 +30 0 +31 4.008933 +32 3.843558 +33 0 +34 4.007777 +35 3.119033 +36 0 +37 33.34023 +38 14.81392 +39 28.73988 +40 0 +41 14.0092 +42 28.50921 +43 0 +44 13.79909 +45 28.42353 +46 0 +47 13.78728 +48 28.41178 +49 0 +50 13.81752 +51 28.42384 +52 0 +53 13.82591 +54 28.42402 +55 0 +56 13.83798 +57 28.43337 +58 0 +59 13.84538 +60 28.4532 + +Charge difference profile (A^-1): +1 0.0002573111 +2 0.001116051 +3 0 +4 -0.0001094727 +5 0.001637469 +6 0 +7 -0.0004593317 +8 0.002623447 +9 0 +10 -0.001517906 +11 0.004272085 +12 0 +13 -0.00159823 +14 0.006356505 +15 0 +16 -0.001350793 +17 0.009151732 +18 0 +19 -0.001448353 +20 0.01362795 +21 0 +22 -0.002199455 +23 0.02120082 +24 0 +25 -0.003063806 +26 0.03398069 +27 0 +28 -0.005625448 +29 0.06032325 +30 0 +31 -0.0100845 +32 0.1552406 +33 0 +34 -0.008920272 +35 0.8797517 +36 0 +37 -4.917663 +38 -0.9976205 +39 -0.3144869 +40 0 +41 -0.198857 +42 -0.086644 +43 0 +44 0.01721385 +45 0.001863639 +46 0 +47 0.02306302 +48 0.0107864 +49 0 +50 -0.001216368 +51 0.001552831 +52 0 +53 -0.01556699 +54 -0.001447642 +55 0 +56 -0.02168309 +57 -0.007976857 +58 0 +59 -0.03503264 +60 -0.0306278 + + +Inner cycle number 1: +Max det_pot = 0.006130782 + +Inner cycle number 2: +Max det_pot = 0.002015584 + +Inner cycle number 3: +Max det_pot = 0.001829279 + +Inner cycle number 4: +Max det_pot = 0.001658939 + +Inner cycle number 5: +Max det_pot = 0.001503396 + +Inner cycle number 6: +Max det_pot = 0.001361554 + +Inner cycle number 7: +Max det_pot = 0.001232367 + +Inner cycle number 8: +Max det_pot = 0.001114837 + +Inner cycle number 9: +Max det_pot = 0.001008022 + +Inner cycle number 10: +Max det_pot = 0.0009110362 + +Inner cycle number 11: +Max det_pot = 0.0008230491 + +Inner cycle number 12: +Max det_pot = 0.0007432875 + +Inner cycle number 13: +Max det_pot = 0.0006710326 + +Inner cycle number 14: +Max det_pot = 0.0006056193 + +Inner cycle number 15: +Max det_pot = 0.0005464338 + +Inner cycle number 16: +Max det_pot = 0.0004929109 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009458632 +1 -0.0009397902 +2 -0.0009776938 +3 -0.0009977912 +4 -0.0009755026 +5 -0.001016377 +6 -0.001019829 +7 -0.0009099552 +8 -0.0009104652 +9 -0.0008514095 +10 -0.0005419089 +11 -0.0004799875 +12 -0.0003333726 +13 0.0001345764 +14 0.000249844 +15 0.0005142295 +16 0.001208442 +17 0.001483697 +18 0.00202897 +19 0.003246978 +20 0.003950498 +21 0.005130494 +22 0.007459597 +23 0.00909233 +24 0.01153916 +25 0.01585543 +26 0.01897215 +27 0.02318919 +28 0.02970061 +29 0.03178164 +30 0.03407474 +31 0.03625066 +32 0.01851539 +33 -0.002947383 +34 -0.03371019 +35 -0.1766953 +36 -0.4233445 +37 -0.2644743 +38 -0.08392344 +39 -0.05932839 +40 -0.03473335 +41 -0.01127288 +42 -0.004982445 +43 0.001307988 +44 0.0009985112 +45 0.001945217 +46 0.002891922 +47 0.001264344 +48 0.0002289116 +49 -0.0008065208 +50 -0.0006894706 +51 -0.001779803 +52 -0.002870136 +53 -0.00133846 +54 -0.002621083 +55 -0.003903706 +56 -0.002427547 +57 -0.004752101 +58 -0.007076655 +59 -0.005540314 +Maximum potential change = 0.001873732 +Maximum charge distribution change = 0.002009437 + +Current early stop count is: 0 + +Starting outer iteration number: 184 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998591 +2 3.99768 +3 0 +4 3.998966 +5 3.997144 +6 0 +7 3.999307 +8 3.996172 +9 0 +10 4.000375 +11 3.994509 +12 0 +13 4.000447 +14 3.992439 +15 0 +16 4.000209 +17 3.989631 +18 0 +19 4.000301 +20 3.985169 +21 0 +22 4.001067 +23 3.977585 +24 0 +25 4.001939 +26 3.964829 +27 0 +28 4.004534 +29 3.93849 +30 0 +31 4.008992 +32 3.84354 +33 0 +34 4.007787 +35 3.118675 +36 0 +37 33.33931 +38 14.81278 +39 28.74018 +40 0 +41 14.0097 +42 28.50949 +43 0 +44 13.79914 +45 28.42356 +46 0 +47 13.7872 +48 28.41177 +49 0 +50 13.81745 +51 28.42381 +52 0 +53 13.82588 +54 28.42401 +55 0 +56 13.83797 +57 28.43336 +58 0 +59 13.84535 +60 28.45318 + +Charge difference profile (A^-1): +1 0.0002574396 +2 0.001118586 +3 0 +4 -0.0001086052 +5 0.001640444 +6 0 +7 -0.0004587154 +8 0.002626417 +9 0 +10 -0.001517413 +11 0.004275379 +12 0 +13 -0.001598316 +14 0.006359648 +15 0 +16 -0.0013521 +17 0.009153882 +18 0 +19 -0.00145228 +20 0.01363006 +21 0 +22 -0.002209895 +23 0.02119976 +24 0 +25 -0.003090129 +26 0.03396969 +27 0 +28 -0.005676415 +29 0.06029529 +30 0 +31 -0.01014323 +32 0.1552583 +33 0 +34 -0.008929524 +35 0.8801096 +36 0 +37 -4.916736 +38 -0.9964828 +39 -0.3147933 +40 0 +41 -0.1993486 +42 -0.08692339 +43 0 +44 0.01716485 +45 0.001831384 +46 0 +47 0.02314912 +48 0.01080342 +49 0 +50 -0.001144242 +51 0.001576234 +52 0 +53 -0.01553655 +54 -0.001435929 +55 0 +56 -0.02166474 +57 -0.007970056 +58 0 +59 -0.03500622 +60 -0.03060562 + + +Inner cycle number 1: +Max det_pot = 0.006140933 + +Inner cycle number 2: +Max det_pot = 0.002011465 + +Inner cycle number 3: +Max det_pot = 0.001825509 + +Inner cycle number 4: +Max det_pot = 0.001655495 + +Inner cycle number 5: +Max det_pot = 0.001500253 + +Inner cycle number 6: +Max det_pot = 0.00135869 + +Inner cycle number 7: +Max det_pot = 0.00122976 + +Inner cycle number 8: +Max det_pot = 0.001112466 + +Inner cycle number 9: +Max det_pot = 0.001005869 + +Inner cycle number 10: +Max det_pot = 0.000909082 + +Inner cycle number 11: +Max det_pot = 0.000821277 + +Inner cycle number 12: +Max det_pot = 0.0007416816 + +Inner cycle number 13: +Max det_pot = 0.0006695784 + +Inner cycle number 14: +Max det_pot = 0.0006043032 + +Inner cycle number 15: +Max det_pot = 0.0005452434 + +Inner cycle number 16: +Max det_pot = 0.0004918346 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009435499 +1 -0.0009367111 +2 -0.0009758544 +3 -0.0009958001 +4 -0.0009709584 +5 -0.001012725 +6 -0.001015813 +7 -0.0009030141 +8 -0.0009047682 +9 -0.0008457407 +10 -0.0005334416 +11 -0.0004718758 +12 -0.0003241025 +13 0.0001479616 +14 0.0002640634 +15 0.0005312396 +16 0.001231749 +17 0.001509322 +18 0.002059436 +19 0.003286736 +20 0.003995563 +21 0.005183893 +22 0.007526316 +23 0.009169041 +24 0.01162837 +25 0.01595814 +26 0.01907447 +27 0.02328647 +28 0.02977833 +29 0.03179663 +30 0.03400618 +31 0.03606463 +32 0.01814052 +33 -0.003541158 +34 -0.03453933 +35 -0.1778375 +36 -0.4250269 +37 -0.2656335 +38 -0.08456051 +39 -0.05978269 +40 -0.03500487 +41 -0.01137714 +42 -0.005041868 +43 0.0012934 +44 0.001003108 +45 0.001955707 +46 0.002908306 +47 0.001273035 +48 0.0002357366 +49 -0.0008015618 +50 -0.0006917444 +51 -0.001783927 +52 -0.00287611 +53 -0.001347138 +54 -0.002632119 +55 -0.003917099 +56 -0.002443204 +57 -0.004772428 +58 -0.007101653 +59 -0.005568664 +Maximum potential change = 0.001869799 +Maximum charge distribution change = 0.001264169 + +Current early stop count is: 0 + +Starting outer iteration number: 185 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998591 +2 3.997678 +3 0 +4 3.998965 +5 3.997143 +6 0 +7 3.999307 +8 3.996171 +9 0 +10 4.000375 +11 3.994508 +12 0 +13 4.000447 +14 3.992437 +15 0 +16 4.000211 +17 3.989631 +18 0 +19 4.000305 +20 3.985169 +21 0 +22 4.001078 +23 3.977588 +24 0 +25 4.001965 +26 3.964843 +27 0 +28 4.004585 +29 3.938521 +30 0 +31 4.009051 +32 3.843527 +33 0 +34 4.007797 +35 3.118322 +36 0 +37 33.3385 +38 14.81173 +39 28.74052 +40 0 +41 14.01021 +42 28.50978 +43 0 +44 13.79921 +45 28.4236 +46 0 +47 13.78713 +48 28.41175 +49 0 +50 13.81738 +51 28.42379 +52 0 +53 13.82585 +54 28.42399 +55 0 +56 13.83794 +57 28.43335 +58 0 +59 13.84532 +60 28.45315 + +Charge difference profile (A^-1): +1 0.0002572036 +2 0.001120181 +3 0 +4 -0.0001081869 +5 0.001642143 +6 0 +7 -0.0004585846 +8 0.002627813 +9 0 +10 -0.001517417 +11 0.004277375 +12 0 +13 -0.001598911 +14 0.006361252 +15 0 +16 -0.001353958 +17 0.009153794 +18 0 +19 -0.001456812 +20 0.01362966 +21 0 +22 -0.002220984 +23 0.02119645 +24 0 +25 -0.003117118 +26 0.03395603 +27 0 +28 -0.005727962 +29 0.06026351 +30 0 +31 -0.01020239 +32 0.1552718 +33 0 +34 -0.008939555 +35 0.8804629 +36 0 +37 -4.915925 +38 -0.9954263 +39 -0.3151302 +40 0 +41 -0.1998591 +42 -0.08720959 +43 0 +44 0.0170941 +45 0.001793588 +46 0 +47 0.0232164 +48 0.01081787 +49 0 +50 -0.001074352 +51 0.001599783 +52 0 +53 -0.01550038 +54 -0.001423322 +55 0 +56 -0.02163879 +57 -0.007961871 +58 0 +59 -0.03497507 +60 -0.03058249 + + +Inner cycle number 1: +Max det_pot = 0.006152192 + +Inner cycle number 2: +Max det_pot = 0.002007438 + +Inner cycle number 3: +Max det_pot = 0.001821823 + +Inner cycle number 4: +Max det_pot = 0.001652127 + +Inner cycle number 5: +Max det_pot = 0.00149718 + +Inner cycle number 6: +Max det_pot = 0.00135589 + +Inner cycle number 7: +Max det_pot = 0.001227211 + +Inner cycle number 8: +Max det_pot = 0.001110149 + +Inner cycle number 9: +Max det_pot = 0.001003764 + +Inner cycle number 10: +Max det_pot = 0.0009071716 + +Inner cycle number 11: +Max det_pot = 0.0008195447 + +Inner cycle number 12: +Max det_pot = 0.0007401119 + +Inner cycle number 13: +Max det_pot = 0.0006681569 + +Inner cycle number 14: +Max det_pot = 0.0006030168 + +Inner cycle number 15: +Max det_pot = 0.0005440797 + +Inner cycle number 16: +Max det_pot = 0.0004907826 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009411713 +1 -0.0009336967 +2 -0.0009739058 +3 -0.0009936883 +4 -0.0009665341 +5 -0.001008979 +6 -0.001011674 +7 -0.0008962234 +8 -0.0008989808 +9 -0.000839933 +10 -0.000525079 +11 -0.0004636469 +12 -0.0003146882 +13 0.0001612374 +14 0.0002784341 +15 0.0005484151 +16 0.001254915 +17 0.001535141 +18 0.002090105 +19 0.003326354 +20 0.004040859 +21 0.005237491 +22 0.007592906 +23 0.009245906 +24 0.01171747 +25 0.01606021 +26 0.01917625 +27 0.0233826 +28 0.02985401 +29 0.0318096 +30 0.03393528 +31 0.03587543 +32 0.01776289 +33 -0.004136141 +34 -0.03536989 +35 -0.1789794 +36 -0.4267059 +37 -0.2667913 +38 -0.08519874 +39 -0.06023795 +40 -0.03527716 +41 -0.01148192 +42 -0.005101674 +43 0.001278569 +44 0.001007642 +45 0.001966171 +46 0.002924699 +47 0.001281751 +48 0.0002426055 +49 -0.0007965404 +50 -0.0006939878 +51 -0.001788014 +52 -0.002882041 +53 -0.001355807 +54 -0.002643131 +55 -0.003930455 +56 -0.002458862 +57 -0.004792732 +58 -0.007126601 +59 -0.00559698 +Maximum potential change = 0.001865954 +Maximum charge distribution change = 0.001173883 + +Current early stop count is: 0 + +Starting outer iteration number: 186 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998592 +2 3.997678 +3 0 +4 3.998965 +5 3.997143 +6 0 +7 3.999307 +8 3.996171 +9 0 +10 4.000375 +11 3.994507 +12 0 +13 4.000448 +14 3.992438 +15 0 +16 4.000213 +17 3.989634 +18 0 +19 4.00031 +20 3.985172 +21 0 +22 4.00109 +23 3.977594 +24 0 +25 4.001993 +26 3.964859 +27 0 +28 4.004637 +29 3.938558 +30 0 +31 4.00911 +32 3.843518 +33 0 +34 4.007807 +35 3.117974 +36 0 +37 33.33771 +38 14.8107 +39 28.74086 +40 0 +41 14.01072 +42 28.51007 +43 0 +44 13.79929 +45 28.42364 +46 0 +47 13.78707 +48 28.41174 +49 0 +50 13.81731 +51 28.42377 +52 0 +53 13.82581 +54 28.42398 +55 0 +56 13.83791 +57 28.43334 +58 0 +59 13.84529 +60 28.45313 + +Charge difference profile (A^-1): +1 0.0002567391 +2 0.001120661 +3 0 +4 -0.0001080704 +5 0.001642347 +6 0 +7 -0.0004587835 +8 0.002627375 +9 0 +10 -0.001517766 +11 0.004277883 +12 0 +13 -0.001599858 +14 0.00636108 +15 0 +16 -0.001356199 +17 0.009151079 +18 0 +19 -0.001461776 +20 0.01362637 +21 0 +22 -0.002232553 +23 0.02119061 +24 0 +25 -0.003144602 +26 0.03393947 +27 0 +28 -0.005779897 +29 0.06022721 +30 0 +31 -0.01026178 +32 0.1552804 +33 0 +34 -0.008950119 +35 0.8808112 +36 0 +37 -4.915141 +38 -0.9943947 +39 -0.3154727 +40 0 +41 -0.2003751 +42 -0.08749755 +43 0 +44 0.01701345 +45 0.001753054 +46 0 +47 0.02327435 +48 0.01083134 +49 0 +50 -0.001006515 +51 0.001623318 +52 0 +53 -0.01546318 +54 -0.001410173 +55 0 +56 -0.02160914 +57 -0.007952752 +58 0 +59 -0.03494167 +60 -0.0305586 + + +Inner cycle number 1: +Max det_pot = 0.006164357 + +Inner cycle number 2: +Max det_pot = 0.002003444 + +Inner cycle number 3: +Max det_pot = 0.001818169 + +Inner cycle number 4: +Max det_pot = 0.001648788 + +Inner cycle number 5: +Max det_pot = 0.001494134 + +Inner cycle number 6: +Max det_pot = 0.001353114 + +Inner cycle number 7: +Max det_pot = 0.001224684 + +Inner cycle number 8: +Max det_pot = 0.001107852 + +Inner cycle number 9: +Max det_pot = 0.001001677 + +Inner cycle number 10: +Max det_pot = 0.0009052779 + +Inner cycle number 11: +Max det_pot = 0.0008178275 + +Inner cycle number 12: +Max det_pot = 0.0007385558 + +Inner cycle number 13: +Max det_pot = 0.0006667478 + +Inner cycle number 14: +Max det_pot = 0.0006017415 + +Inner cycle number 15: +Max det_pot = 0.0005429263 + +Inner cycle number 16: +Max det_pot = 0.0004897398 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009387404 +1 -0.0009307408 +2 -0.0009718608 +3 -0.0009914699 +4 -0.0009622193 +5 -0.001005153 +6 -0.001007427 +7 -0.0008895718 +8 -0.0008931179 +9 -0.000834003 +10 -0.0005168105 +11 -0.000455316 +12 -0.0003051457 +13 0.000174415 +14 0.0002929372 +15 0.0005657378 +16 0.001277952 +17 0.001561129 +18 0.002120954 +19 0.003365847 +20 0.004086354 +21 0.005291268 +22 0.007659379 +23 0.009322885 +24 0.01180642 +25 0.01616163 +26 0.01927743 +27 0.02347756 +28 0.02992766 +29 0.03182052 +30 0.033862 +31 0.0356831 +32 0.01738258 +33 -0.004732411 +34 -0.03620181 +35 -0.1801209 +36 -0.4283814 +37 -0.2679479 +38 -0.08583813 +39 -0.06069417 +40 -0.03555022 +41 -0.01158722 +42 -0.00516187 +43 0.001263484 +44 0.001012113 +45 0.001976602 +46 0.002941092 +47 0.001290492 +48 0.0002495165 +49 -0.0007914593 +50 -0.0006962008 +51 -0.001792064 +52 -0.002887927 +53 -0.001364466 +54 -0.002654119 +55 -0.003943772 +56 -0.002474521 +57 -0.00481301 +58 -0.007151498 +59 -0.005625262 +Maximum potential change = 0.001862142 +Maximum charge distribution change = 0.001146179 + +Current early stop count is: 0 + +Starting outer iteration number: 187 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998592 +2 3.997679 +3 0 +4 3.998965 +5 3.997144 +6 0 +7 3.999308 +8 3.996174 +9 0 +10 4.000376 +11 3.994508 +12 0 +13 4.000449 +14 3.99244 +15 0 +16 4.000216 +17 3.98964 +18 0 +19 4.000315 +20 3.985179 +21 0 +22 4.001102 +23 3.977603 +24 0 +25 4.002021 +26 3.964879 +27 0 +28 4.004689 +29 3.9386 +30 0 +31 4.00917 +32 3.843516 +33 0 +34 4.007818 +35 3.117631 +36 0 +37 33.33694 +38 14.80968 +39 28.74121 +40 0 +41 14.01124 +42 28.51036 +43 0 +44 13.79937 +45 28.42368 +46 0 +47 13.78702 +48 28.41173 +49 0 +50 13.81724 +51 28.42374 +52 0 +53 13.82577 +54 28.42397 +55 0 +56 13.83788 +57 28.43333 +58 0 +59 13.84525 +60 28.4531 + +Charge difference profile (A^-1): +1 0.000256113 +2 0.001119816 +3 0 +4 -0.0001081829 +5 0.001640778 +6 0 +7 -0.000459236 +8 0.002624753 +9 0 +10 -0.001518383 +11 0.004276667 +12 0 +13 -0.001601079 +14 0.006358819 +15 0 +16 -0.001358745 +17 0.009145177 +18 0 +19 -0.001467092 +20 0.01361964 +21 0 +22 -0.002244522 +23 0.02118185 +24 0 +25 -0.003172502 +26 0.03391956 +27 0 +28 -0.005832136 +29 0.06018527 +30 0 +31 -0.0103213 +32 0.1552827 +33 0 +34 -0.008961087 +35 0.8811535 +36 0 +37 -4.914372 +38 -0.9933795 +39 -0.3158175 +40 0 +41 -0.2008929 +42 -0.08778613 +43 0 +44 0.01692736 +45 0.001710713 +46 0 +47 0.02332729 +48 0.01084453 +49 0 +50 -0.0009391958 +51 0.001647014 +52 0 +53 -0.01542551 +54 -0.001396301 +55 0 +56 -0.02157651 +57 -0.007942711 +58 0 +59 -0.03490699 +60 -0.03053387 + + +Inner cycle number 1: +Max det_pot = 0.006177269 + +Inner cycle number 2: +Max det_pot = 0.001999477 + +Inner cycle number 3: +Max det_pot = 0.001814539 + +Inner cycle number 4: +Max det_pot = 0.001645471 + +Inner cycle number 5: +Max det_pot = 0.001491108 + +Inner cycle number 6: +Max det_pot = 0.001350356 + +Inner cycle number 7: +Max det_pot = 0.001222175 + +Inner cycle number 8: +Max det_pot = 0.00110557 + +Inner cycle number 9: +Max det_pot = 0.0009996046 + +Inner cycle number 10: +Max det_pot = 0.000903397 + +Inner cycle number 11: +Max det_pot = 0.0008161219 + +Inner cycle number 12: +Max det_pot = 0.0007370104 + +Inner cycle number 13: +Max det_pot = 0.0006653483 + +Inner cycle number 14: +Max det_pot = 0.0006004751 + +Inner cycle number 15: +Max det_pot = 0.0005417807 + +Inner cycle number 16: +Max det_pot = 0.0004887041 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009362684 +1 -0.0009278398 +2 -0.0009697313 +3 -0.0009891576 +4 -0.0009580066 +5 -0.00100126 +6 -0.001003089 +7 -0.0008830516 +8 -0.0008871928 +9 -0.0008279654 +10 -0.0005086283 +11 -0.0004468963 +12 -0.0002954892 +13 0.0001875023 +14 0.0003075557 +15 0.0005831908 +16 0.001300868 +17 0.001587263 +18 0.002151967 +19 0.003405223 +20 0.004132023 +21 0.005345208 +22 0.007725738 +23 0.009399941 +24 0.01189522 +25 0.01626242 +26 0.01937796 +27 0.02357132 +28 0.02999929 +29 0.03182937 +30 0.03378633 +31 0.03548765 +32 0.01699965 +33 -0.005330034 +34 -0.03703503 +35 -0.181262 +36 -0.4300536 +37 -0.2691033 +38 -0.08647865 +39 -0.06115135 +40 -0.03582405 +41 -0.01169306 +42 -0.00522246 +43 0.001248138 +44 0.001016517 +45 0.001986998 +46 0.002957478 +47 0.001299258 +48 0.0002564692 +49 -0.0007863194 +50 -0.0006983833 +51 -0.001796076 +52 -0.002893768 +53 -0.001373115 +54 -0.00266508 +55 -0.003957045 +56 -0.002490179 +57 -0.00483326 +58 -0.007176342 +59 -0.005653509 +Maximum potential change = 0.001858355 +Maximum charge distribution change = 0.001128036 + +Current early stop count is: 0 + +Starting outer iteration number: 188 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998593 +2 3.997681 +3 0 +4 3.998966 +5 3.997148 +6 0 +7 3.999308 +8 3.996179 +9 0 +10 4.000376 +11 3.994511 +12 0 +13 4.000451 +14 3.992445 +15 0 +16 4.000219 +17 3.98965 +18 0 +19 4.000321 +20 3.98519 +21 0 +22 4.001114 +23 3.977615 +24 0 +25 4.002049 +26 3.964903 +27 0 +28 4.004742 +29 3.938649 +30 0 +31 4.009229 +32 3.843522 +33 0 +34 4.007829 +35 3.117296 +36 0 +37 33.33619 +38 14.80868 +39 28.74155 +40 0 +41 14.01176 +42 28.51064 +43 0 +44 13.79946 +45 28.42372 +46 0 +47 13.78697 +48 28.41171 +49 0 +50 13.81717 +51 28.42372 +52 0 +53 13.82573 +54 28.42395 +55 0 +56 13.83784 +57 28.43332 +58 0 +59 13.84522 +60 28.45308 + +Charge difference profile (A^-1): +1 0.0002553659 +2 0.001117372 +3 0 +4 -0.0001084797 +5 0.001637043 +6 0 +7 -0.0004598948 +8 0.002619432 +9 0 +10 -0.00151922 +11 0.004273391 +12 0 +13 -0.001602528 +14 0.006354013 +15 0 +16 -0.001361548 +17 0.009135223 +18 0 +19 -0.00147271 +20 0.01360858 +21 0 +22 -0.002256842 +23 0.02116954 +24 0 +25 -0.003200768 +26 0.03389563 +27 0 +28 -0.00588463 +29 0.06013584 +30 0 +31 -0.01038088 +32 0.1552767 +33 0 +34 -0.008972372 +35 0.8814886 +36 0 +37 -4.913616 +38 -0.9923805 +39 -0.3161647 +40 0 +41 -0.2014111 +42 -0.08807498 +43 0 +44 0.01683747 +45 0.001666755 +46 0 +47 0.02337708 +48 0.01085784 +49 0 +50 -0.0008713776 +51 0.001670991 +52 0 +53 -0.01538731 +54 -0.001381418 +55 0 +56 -0.02154058 +57 -0.007931583 +58 0 +59 -0.0348712 +60 -0.03050808 + + +Inner cycle number 1: +Max det_pot = 0.006190803 + +Inner cycle number 2: +Max det_pot = 0.001995536 + +Inner cycle number 3: +Max det_pot = 0.001810933 + +Inner cycle number 4: +Max det_pot = 0.001642176 + +Inner cycle number 5: +Max det_pot = 0.001488101 + +Inner cycle number 6: +Max det_pot = 0.001347617 + +Inner cycle number 7: +Max det_pot = 0.001219681 + +Inner cycle number 8: +Max det_pot = 0.001103303 + +Inner cycle number 9: +Max det_pot = 0.0009975459 + +Inner cycle number 10: +Max det_pot = 0.0009015287 + +Inner cycle number 11: +Max det_pot = 0.0008144278 + +Inner cycle number 12: +Max det_pot = 0.0007354753 + +Inner cycle number 13: +Max det_pot = 0.0006639583 + +Inner cycle number 14: +Max det_pot = 0.0005992171 + +Inner cycle number 15: +Max det_pot = 0.0005406429 + +Inner cycle number 16: +Max det_pot = 0.0004876755 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009337651 +1 -0.0009249919 +2 -0.0009675278 +3 -0.000986763 +4 -0.0009538918 +5 -0.0009973121 +6 -0.0009986734 +7 -0.0008766588 +8 -0.0008812175 +9 -0.0008218337 +10 -0.0005005276 +11 -0.0004383999 +12 -0.000285732 +13 0.0002005034 +14 0.0003222742 +15 0.0006007588 +16 0.001323664 +17 0.001613524 +18 0.002183124 +19 0.003444485 +20 0.004177842 +21 0.005399293 +22 0.007791987 +23 0.009477041 +24 0.01198386 +25 0.01636256 +26 0.01947781 +27 0.02366388 +28 0.03006888 +29 0.03183613 +30 0.03370824 +31 0.03528911 +32 0.01661416 +33 -0.005929065 +34 -0.0378695 +35 -0.1824027 +36 -0.4317223 +37 -0.2702574 +38 -0.08712032 +39 -0.06160948 +40 -0.03609864 +41 -0.01179942 +42 -0.005283444 +43 0.001232526 +44 0.001020855 +45 0.001997354 +46 0.002973854 +47 0.001308048 +48 0.0002634639 +49 -0.0007811201 +50 -0.0007005348 +51 -0.001800049 +52 -0.002899564 +53 -0.001381752 +54 -0.002676011 +55 -0.00397027 +56 -0.002505835 +57 -0.004853483 +58 -0.007201131 +59 -0.00568172 +Maximum potential change = 0.001854594 +Maximum charge distribution change = 0.001109956 + +Current early stop count is: 0 + +Starting outer iteration number: 189 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998594 +2 3.997686 +3 0 +4 3.998966 +5 3.997154 +6 0 +7 3.999309 +8 3.996188 +9 0 +10 4.000377 +11 3.994517 +12 0 +13 4.000453 +14 3.992453 +15 0 +16 4.000222 +17 3.989665 +18 0 +19 4.000327 +20 3.985207 +21 0 +22 4.001127 +23 3.977632 +24 0 +25 4.002078 +26 3.964932 +27 0 +28 4.004794 +29 3.938709 +30 0 +31 4.009289 +32 3.84354 +33 0 +34 4.007841 +35 3.116971 +36 0 +37 33.33545 +38 14.8077 +39 28.74191 +40 0 +41 14.01228 +42 28.51093 +43 0 +44 13.79956 +45 28.42377 +46 0 +47 13.78692 +48 28.4117 +49 0 +50 13.8171 +51 28.42369 +52 0 +53 13.8257 +54 28.42394 +55 0 +56 13.8378 +57 28.43331 +58 0 +59 13.84518 +60 28.45305 + +Charge difference profile (A^-1): +1 0.000254525 +2 0.001112909 +3 0 +4 -0.0001089304 +5 0.001630521 +6 0 +7 -0.0004607277 +8 0.002610579 +9 0 +10 -0.001520245 +11 0.004267536 +12 0 +13 -0.001604172 +14 0.00634593 +15 0 +16 -0.001364575 +17 0.009119771 +18 0 +19 -0.001478599 +20 0.01359176 +21 0 +22 -0.002269483 +23 0.02115264 +24 0 +25 -0.003229372 +26 0.03386654 +27 0 +28 -0.005937347 +29 0.06007576 +30 0 +31 -0.0104405 +32 0.1552586 +33 0 +34 -0.00898391 +35 0.8818139 +36 0 +37 -4.912876 +38 -0.9914019 +39 -0.3165165 +40 0 +41 -0.2019291 +42 -0.08836397 +43 0 +44 0.01674386 +45 0.00162087 +46 0 +47 0.02342451 +48 0.01087152 +49 0 +50 -0.0008024485 +51 0.001695259 +52 0 +53 -0.01534836 +54 -0.001365127 +55 0 +56 -0.02150054 +57 -0.00791909 +58 0 +59 -0.03483414 +60 -0.0304808 + + +Inner cycle number 1: +Max det_pot = 0.006204859 + +Inner cycle number 2: +Max det_pot = 0.001991623 + +Inner cycle number 3: +Max det_pot = 0.001807352 + +Inner cycle number 4: +Max det_pot = 0.001638905 + +Inner cycle number 5: +Max det_pot = 0.001485117 + +Inner cycle number 6: +Max det_pot = 0.001344898 + +Inner cycle number 7: +Max det_pot = 0.001217206 + +Inner cycle number 8: +Max det_pot = 0.001101053 + +Inner cycle number 9: +Max det_pot = 0.000995502 + +Inner cycle number 10: +Max det_pot = 0.0008996739 + +Inner cycle number 11: +Max det_pot = 0.000812746 + +Inner cycle number 12: +Max det_pot = 0.0007339514 + +Inner cycle number 13: +Max det_pot = 0.0006625784 + +Inner cycle number 14: +Max det_pot = 0.0005979683 + +Inner cycle number 15: +Max det_pot = 0.0005395134 + +Inner cycle number 16: +Max det_pot = 0.0004866543 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009312395 +1 -0.0009221982 +2 -0.0009652604 +3 -0.0009842969 +4 -0.0009498743 +5 -0.0009933195 +6 -0.0009941926 +7 -0.0008703944 +8 -0.0008752032 +9 -0.0008156205 +10 -0.0004925073 +11 -0.0004298378 +12 -0.0002758862 +13 0.0002134181 +14 0.0003370785 +15 0.0006184267 +16 0.001346334 +17 0.001639891 +18 0.00221441 +19 0.003483626 +20 0.004223789 +21 0.005453507 +22 0.007858119 +23 0.009554156 +24 0.0120723 +25 0.01646206 +26 0.01957694 +27 0.02375521 +28 0.03013644 +29 0.03184076 +30 0.03362772 +31 0.03508747 +32 0.01622615 +33 -0.006529549 +34 -0.03870521 +35 -0.1835428 +36 -0.4333877 +37 -0.2714104 +38 -0.08776312 +39 -0.06206856 +40 -0.03637401 +41 -0.0119063 +42 -0.005344827 +43 0.001216645 +44 0.001025123 +45 0.002007669 +46 0.002990215 +47 0.001316863 +48 0.0002705014 +49 -0.0007758601 +50 -0.0007026552 +51 -0.001803984 +52 -0.002905313 +53 -0.001390377 +54 -0.00268691 +55 -0.003983443 +56 -0.002521489 +57 -0.004873677 +58 -0.007225865 +59 -0.005709895 +Maximum potential change = 0.001850859 +Maximum charge distribution change = 0.001087371 + +Current early stop count is: 0 + +Starting outer iteration number: 190 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998595 +2 3.997693 +3 0 +4 3.998967 +5 3.997165 +6 0 +7 3.99931 +8 3.996202 +9 0 +10 4.000379 +11 3.994527 +12 0 +13 4.000454 +14 3.992465 +15 0 +16 4.000225 +17 3.989689 +18 0 +19 4.000333 +20 3.985232 +21 0 +22 4.00114 +23 3.977656 +24 0 +25 4.002107 +26 3.964968 +27 0 +28 4.004847 +29 3.938786 +30 0 +31 4.009349 +32 3.843577 +33 0 +34 4.007853 +35 3.116659 +36 0 +37 33.33473 +38 14.80675 +39 28.74227 +40 0 +41 14.01279 +42 28.51122 +43 0 +44 13.79966 +45 28.42382 +46 0 +47 13.78688 +48 28.41168 +49 0 +50 13.81703 +51 28.42367 +52 0 +53 13.82566 +54 28.42392 +55 0 +56 13.83776 +57 28.43329 +58 0 +59 13.84514 +60 28.45302 + +Charge difference profile (A^-1): +1 0.0002536094 +2 0.001105717 +3 0 +4 -0.0001095136 +5 0.00162013 +6 0 +7 -0.0004617121 +8 0.002596711 +9 0 +10 -0.001521434 +11 0.004258207 +12 0 +13 -0.001605989 +14 0.006333281 +15 0 +16 -0.001367806 +17 0.009096207 +18 0 +19 -0.001484739 +20 0.01356651 +21 0 +22 -0.002282423 +23 0.02112928 +24 0 +25 -0.003258294 +26 0.03383022 +27 0 +28 -0.005990269 +29 0.05999918 +30 0 +31 -0.01050014 +32 0.1552214 +33 0 +34 -0.008995662 +35 0.8821254 +36 0 +37 -4.912161 +38 -0.9904532 +39 -0.3168773 +40 0 +41 -0.2024467 +42 -0.08865322 +43 0 +44 0.01664504 +45 0.001572048 +46 0 +47 0.0234696 +48 0.01088574 +49 0 +50 -0.0007323204 +51 0.001719586 +52 0 +53 -0.01530837 +54 -0.001346853 +55 0 +56 -0.02145509 +57 -0.007904854 +58 0 +59 -0.03479535 +60 -0.03045132 + + +Inner cycle number 1: +Max det_pot = 0.006219374 + +Inner cycle number 2: +Max det_pot = 0.001987742 + +Inner cycle number 3: +Max det_pot = 0.001803801 + +Inner cycle number 4: +Max det_pot = 0.001635661 + +Inner cycle number 5: +Max det_pot = 0.001482157 + +Inner cycle number 6: +Max det_pot = 0.001342201 + +Inner cycle number 7: +Max det_pot = 0.001214752 + +Inner cycle number 8: +Max det_pot = 0.001098822 + +Inner cycle number 9: +Max det_pot = 0.0009934753 + +Inner cycle number 10: +Max det_pot = 0.0008978348 + +Inner cycle number 11: +Max det_pot = 0.0008110784 + +Inner cycle number 12: +Max det_pot = 0.0007324404 + +Inner cycle number 13: +Max det_pot = 0.0006612102 + +Inner cycle number 14: +Max det_pot = 0.0005967302 + +Inner cycle number 15: +Max det_pot = 0.0005383935 + +Inner cycle number 16: +Max det_pot = 0.0004856419 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009287 +1 -0.0009194636 +2 -0.0009629389 +3 -0.0009817699 +4 -0.0009459595 +5 -0.0009892934 +6 -0.0009896597 +7 -0.0008642667 +8 -0.0008691614 +9 -0.0008093378 +10 -0.0004845709 +11 -0.0004212208 +12 -0.0002659638 +13 0.0002262393 +14 0.0003519546 +15 0.0006361794 +16 0.00136886 +17 0.001666347 +18 0.002245806 +19 0.003522629 +20 0.004269842 +21 0.005507835 +22 0.007924119 +23 0.009631258 +24 0.01216054 +25 0.0165609 +26 0.01967531 +27 0.02384529 +28 0.0302019 +29 0.03184326 +30 0.03354474 +31 0.0348827 +32 0.01583565 +33 -0.00713153 +34 -0.03954217 +35 -0.1846826 +36 -0.4350498 +37 -0.2725622 +38 -0.08840706 +39 -0.0625286 +40 -0.03665014 +41 -0.01201371 +42 -0.005406612 +43 0.001200488 +44 0.00102932 +45 0.00201794 +46 0.00300656 +47 0.001325703 +48 0.0002775825 +49 -0.000770538 +50 -0.0007047443 +51 -0.00180788 +52 -0.002911015 +53 -0.001398988 +54 -0.002697772 +55 -0.003996556 +56 -0.002537139 +57 -0.004893839 +58 -0.00725054 +59 -0.005738031 +Maximum potential change = 0.001847156 +Maximum charge distribution change = 0.001054111 + +Current early stop count is: 0 + +Starting outer iteration number: 191 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998596 +2 3.997704 +3 0 +4 3.998967 +5 3.997181 +6 0 +7 3.999311 +8 3.996224 +9 0 +10 4.00038 +11 3.994541 +12 0 +13 4.000456 +14 3.992485 +15 0 +16 4.000228 +17 3.989726 +18 0 +19 4.000339 +20 3.985271 +21 0 +22 4.001153 +23 3.977689 +24 0 +25 4.002136 +26 3.965016 +27 0 +28 4.004901 +29 3.938891 +30 0 +31 4.009408 +32 3.843647 +33 0 +34 4.007865 +35 3.11637 +36 0 +37 33.33406 +38 14.80586 +39 28.74265 +40 0 +41 14.01331 +42 28.51151 +43 0 +44 13.79976 +45 28.42387 +46 0 +47 13.78684 +48 28.41167 +49 0 +50 13.81696 +51 28.42365 +52 0 +53 13.82561 +54 28.4239 +55 0 +56 13.8377 +57 28.43328 +58 0 +59 13.8451 +60 28.45299 + +Charge difference profile (A^-1): +1 0.0002526331 +2 0.001094445 +3 0 +4 -0.0001102153 +5 0.001603769 +6 0 +7 -0.0004628342 +8 0.00257492 +9 0 +10 -0.001522775 +11 0.004243691 +12 0 +13 -0.001607968 +14 0.006313548 +15 0 +16 -0.001371232 +17 0.009059301 +18 0 +19 -0.001491124 +20 0.01352758 +21 0 +22 -0.002295655 +23 0.02109577 +24 0 +25 -0.003287532 +26 0.03378255 +27 0 +28 -0.006043396 +29 0.05989424 +30 0 +31 -0.01055979 +32 0.1551512 +33 0 +34 -0.00900761 +35 0.8824144 +36 0 +37 -4.911486 +38 -0.9895556 +39 -0.3172567 +40 0 +41 -0.2029641 +42 -0.08894328 +43 0 +44 0.0165363 +45 0.001517752 +46 0 +47 0.02351145 +48 0.01090045 +49 0 +50 -0.0006623145 +51 0.001743037 +52 0 +53 -0.01526691 +54 -0.001325745 +55 0 +56 -0.02140252 +57 -0.007888467 +58 0 +59 -0.03475401 +60 -0.03041846 + + +Inner cycle number 1: +Max det_pot = 0.006234326 + +Inner cycle number 2: +Max det_pot = 0.001983904 + +Inner cycle number 3: +Max det_pot = 0.001800289 + +Inner cycle number 4: +Max det_pot = 0.001632452 + +Inner cycle number 5: +Max det_pot = 0.00147923 + +Inner cycle number 6: +Max det_pot = 0.001339534 + +Inner cycle number 7: +Max det_pot = 0.001212325 + +Inner cycle number 8: +Max det_pot = 0.001096615 + +Inner cycle number 9: +Max det_pot = 0.0009914714 + +Inner cycle number 10: +Max det_pot = 0.0008960164 + +Inner cycle number 11: +Max det_pot = 0.0008094295 + +Inner cycle number 12: +Max det_pot = 0.0007309464 + +Inner cycle number 13: +Max det_pot = 0.0006598574 + +Inner cycle number 14: +Max det_pot = 0.000595506 + +Inner cycle number 15: +Max det_pot = 0.0005372863 + +Inner cycle number 16: +Max det_pot = 0.0004846409 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009261556 +1 -0.000916799 +2 -0.0009605734 +3 -0.0009791926 +4 -0.0009421622 +5 -0.0009852455 +6 -0.0009850879 +7 -0.0008582969 +8 -0.0008631045 +9 -0.0008029978 +10 -0.0004767303 +11 -0.0004125601 +12 -0.0002559771 +13 0.0002389487 +14 0.0003668875 +15 0.0006540001 +16 0.001391202 +17 0.001692868 +18 0.002277295 +19 0.003561453 +20 0.004315977 +21 0.005562258 +22 0.007989957 +23 0.009708318 +24 0.01224855 +25 0.01665903 +26 0.01977288 +27 0.02393409 +28 0.03026519 +29 0.03184357 +30 0.03345927 +31 0.03467471 +32 0.01544267 +33 -0.007735048 +34 -0.04038042 +35 -0.1858219 +36 -0.4367086 +37 -0.2737129 +38 -0.08905214 +39 -0.06298958 +40 -0.03692703 +41 -0.01212165 +42 -0.005468805 +43 0.00118404 +44 0.001033441 +45 0.002028163 +46 0.003022884 +47 0.001334568 +48 0.0002847069 +49 -0.0007651545 +50 -0.0007068026 +51 -0.001811735 +52 -0.002916668 +53 -0.001407582 +54 -0.002708591 +55 -0.004009599 +56 -0.002552783 +57 -0.004913969 +58 -0.007275154 +59 -0.005766126 +Maximum potential change = 0.001843494 +Maximum charge distribution change = 0.0009973493 + +Current early stop count is: 0 + +Starting outer iteration number: 192 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998597 +2 3.997722 +3 0 +4 3.998968 +5 3.997208 +6 0 +7 3.999312 +8 3.99626 +9 0 +10 4.000381 +11 3.994565 +12 0 +13 4.000458 +14 3.992517 +15 0 +16 4.000232 +17 3.989788 +18 0 +19 4.000346 +20 3.985336 +21 0 +22 4.001166 +23 3.977741 +24 0 +25 4.002165 +26 3.965084 +27 0 +28 4.004954 +29 3.939051 +30 0 +31 4.009468 +32 3.843783 +33 0 +34 4.007877 +35 3.116123 +36 0 +37 33.33346 +38 14.80506 +39 28.74307 +40 0 +41 14.01383 +42 28.51181 +43 0 +44 13.7999 +45 28.42394 +46 0 +47 13.7868 +48 28.41166 +49 0 +50 13.8169 +51 28.42363 +52 0 +53 13.82557 +54 28.42387 +55 0 +56 13.83764 +57 28.43326 +58 0 +59 13.84506 +60 28.45295 + +Charge difference profile (A^-1): +1 0.0002516047 +2 0.001076154 +3 0 +4 -0.0001110301 +5 0.001576805 +6 0 +7 -0.0004640905 +8 0.002538713 +9 0 +10 -0.001524264 +11 0.004220243 +12 0 +13 -0.001610109 +14 0.00628115 +15 0 +16 -0.001374861 +17 0.008997235 +18 0 +19 -0.001497768 +20 0.01346303 +21 0 +22 -0.002309194 +23 0.02104385 +24 0 +25 -0.003317107 +26 0.03371427 +27 0 +28 -0.00609676 +29 0.05973383 +30 0 +31 -0.01061952 +32 0.155016 +33 0 +34 -0.009019779 +35 0.8826615 +36 0 +37 -4.91089 +38 -0.9887595 +39 -0.3176774 +40 0 +41 -0.2034824 +42 -0.0892359 +43 0 +44 0.01640418 +45 0.001451298 +46 0 +47 0.02354693 +48 0.0109147 +49 0 +50 -0.0005987293 +51 0.001762358 +52 0 +53 -0.01522365 +54 -0.00130065 +55 0 +56 -0.02134149 +57 -0.007869957 +58 0 +59 -0.03470872 +60 -0.03038003 + + +Inner cycle number 1: +Max det_pot = 0.006249768 + +Inner cycle number 2: +Max det_pot = 0.001980133 + +Inner cycle number 3: +Max det_pot = 0.001796839 + +Inner cycle number 4: +Max det_pot = 0.001629301 + +Inner cycle number 5: +Max det_pot = 0.001476355 + +Inner cycle number 6: +Max det_pot = 0.001336914 + +Inner cycle number 7: +Max det_pot = 0.001209941 + +Inner cycle number 8: +Max det_pot = 0.001094448 + +Inner cycle number 9: +Max det_pot = 0.000989503 + +Inner cycle number 10: +Max det_pot = 0.0008942302 + +Inner cycle number 11: +Max det_pot = 0.0008078099 + +Inner cycle number 12: +Max det_pot = 0.000729479 + +Inner cycle number 13: +Max det_pot = 0.0006585287 + +Inner cycle number 14: +Max det_pot = 0.0005943035 + +Inner cycle number 15: +Max det_pot = 0.0005361987 + +Inner cycle number 16: +Max det_pot = 0.0004836578 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009236172 +1 -0.0009142284 +2 -0.0009581756 +3 -0.0009765776 +4 -0.0009385172 +5 -0.00098119 +6 -0.0009804928 +7 -0.0008525344 +8 -0.0008570486 +9 -0.0007966141 +10 -0.0004690137 +11 -0.000403869 +12 -0.0002459407 +13 0.0002515033 +14 0.0003818588 +15 0.0006718671 +16 0.001413267 +17 0.001719427 +18 0.00230885 +19 0.003600003 +20 0.004362165 +21 0.005616754 +22 0.008055563 +23 0.009785304 +24 0.01233632 +25 0.01675639 +26 0.01986961 +27 0.02402157 +28 0.03032607 +29 0.03184166 +30 0.03337128 +31 0.03446326 +32 0.01504721 +33 -0.008340151 +34 -0.04122013 +35 -0.186961 +36 -0.4383641 +37 -0.2748626 +38 -0.08969838 +39 -0.06345154 +40 -0.0372047 +41 -0.01223012 +42 -0.005531425 +43 0.00116727 +44 0.001037477 +45 0.002038328 +46 0.003039178 +47 0.001343458 +48 0.0002918696 +49 -0.0007597192 +50 -0.0007088329 +51 -0.001815551 +52 -0.00292227 +53 -0.001416159 +54 -0.002719361 +55 -0.004022563 +56 -0.002568419 +57 -0.004934061 +58 -0.007299702 +59 -0.005794177 +Maximum potential change = 0.001839896 +Maximum charge distribution change = 0.0008845317 + +Current early stop count is: 0 + +Starting outer iteration number: 193 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998598 +2 3.997755 +3 0 +4 3.998969 +5 3.997258 +6 0 +7 3.999314 +8 3.996327 +9 0 +10 4.000383 +11 3.994607 +12 0 +13 4.000461 +14 3.992577 +15 0 +16 4.000236 +17 3.989906 +18 0 +19 4.000353 +20 3.985457 +21 0 +22 4.00118 +23 3.977833 +24 0 +25 4.002195 +26 3.965197 +27 0 +28 4.005008 +29 3.939338 +30 0 +31 4.009528 +32 3.844068 +33 0 +34 4.007889 +35 3.115969 +36 0 +37 33.33304 +38 14.8045 +39 28.74359 +40 0 +41 14.01435 +42 28.51211 +43 0 +44 13.8001 +45 28.42404 +46 0 +47 13.78678 +48 28.41165 +49 0 +50 13.81687 +51 28.42362 +52 0 +53 13.82553 +54 28.42384 +55 0 +56 13.83758 +57 28.43324 +58 0 +59 13.84501 +60 28.4529 + +Charge difference profile (A^-1): +1 0.000250524 +2 0.001043392 +3 0 +4 -0.0001119706 +5 0.001527341 +6 0 +7 -0.0004655002 +8 0.002471289 +9 0 +10 -0.001525924 +11 0.004178343 +12 0 +13 -0.001612441 +14 0.006221707 +15 0 +16 -0.001378739 +17 0.008879105 +18 0 +19 -0.001504737 +20 0.01334172 +21 0 +22 -0.002323099 +23 0.02095201 +24 0 +25 -0.0033471 +26 0.03360135 +27 0 +28 -0.006150461 +29 0.05944647 +30 0 +31 -0.01067947 +32 0.1547311 +33 0 +34 -0.009032285 +35 0.8828157 +36 0 +37 -4.910472 +38 -0.9882024 +39 -0.3182007 +40 0 +41 -0.2040046 +42 -0.0895372 +43 0 +44 0.01620578 +45 0.001352542 +46 0 +47 0.02356577 +48 0.0109235 +49 0 +50 -0.0005682771 +51 0.001765409 +52 0 +53 -0.01517959 +54 -0.0012711 +55 0 +56 -0.02127718 +57 -0.007852554 +58 0 +59 -0.03465751 +60 -0.03033227 + + +Inner cycle number 1: +Max det_pot = 0.006265942 + +Inner cycle number 2: +Max det_pot = 0.001976495 + +Inner cycle number 3: +Max det_pot = 0.00179351 + +Inner cycle number 4: +Max det_pot = 0.00162626 + +Inner cycle number 5: +Max det_pot = 0.001473581 + +Inner cycle number 6: +Max det_pot = 0.001334387 + +Inner cycle number 7: +Max det_pot = 0.001207641 + +Inner cycle number 8: +Max det_pot = 0.001092357 + +Inner cycle number 9: +Max det_pot = 0.0009876042 + +Inner cycle number 10: +Max det_pot = 0.0008925072 + +Inner cycle number 11: +Max det_pot = 0.0008062477 + +Inner cycle number 12: +Max det_pot = 0.0007280635 + +Inner cycle number 13: +Max det_pot = 0.000657247 + +Inner cycle number 14: +Max det_pot = 0.0005931437 + +Inner cycle number 15: +Max det_pot = 0.0005351498 + +Inner cycle number 16: +Max det_pot = 0.0004827095 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009211012 +1 -0.0009118082 +2 -0.0009557619 +3 -0.0009739422 +4 -0.0009351111 +5 -0.0009771487 +6 -0.0009758974 +7 -0.0008471007 +8 -0.0008510196 +9 -0.0007902047 +10 -0.0004614908 +11 -0.0003951666 +12 -0.0002358751 +13 0.0002637984 +14 0.0003968405 +15 0.0006897455 +16 0.00143483 +17 0.001745976 +18 0.002340434 +19 0.003638054 +20 0.004408355 +21 0.005671291 +22 0.008120778 +23 0.009862173 +24 0.0124238 +25 0.01685278 +26 0.01996545 +27 0.02410767 +28 0.03038405 +29 0.03183744 +30 0.03328068 +31 0.03424776 +32 0.0146492 +33 -0.008946917 +34 -0.04206176 +35 -0.1881002 +36 -0.4400166 +37 -0.2760117 +38 -0.09034584 +39 -0.06391449 +40 -0.03748314 +41 -0.01233913 +42 -0.005594521 +43 0.001150084 +44 0.001041406 +45 0.002048412 +46 0.003055418 +47 0.001352369 +48 0.0002990444 +49 -0.0007542805 +50 -0.0007108468 +51 -0.001819333 +52 -0.002927819 +53 -0.001424713 +54 -0.002730078 +55 -0.004035444 +56 -0.002584049 +57 -0.004954112 +58 -0.007324175 +59 -0.005822176 +Maximum potential change = 0.001836426 +Maximum charge distribution change = 0.0006189561 + +Current early stop count is: 0 + +Starting outer iteration number: 194 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998599 +2 3.997823 +3 0 +4 3.99897 +5 3.997363 +6 0 +7 3.999316 +8 3.996473 +9 0 +10 4.000385 +11 3.994693 +12 0 +13 4.000463 +14 3.992703 +15 0 +16 4.00024 +17 3.990167 +18 0 +19 4.000361 +20 3.985722 +21 0 +22 4.001195 +23 3.978025 +24 0 +25 4.002226 +26 3.965422 +27 0 +28 4.005062 +29 3.939954 +30 0 +31 4.009588 +32 3.84474 +33 0 +34 4.007903 +35 3.116052 +36 0 +37 33.33309 +38 14.80459 +39 28.74439 +40 0 +41 14.01489 +42 28.51244 +43 0 +44 13.80051 +45 28.42423 +46 0 +47 13.78682 +48 28.41167 +49 0 +50 13.81699 +51 28.42369 +52 0 +53 13.82549 +54 28.42382 +55 0 +56 13.83756 +57 28.43325 +58 0 +59 13.84495 +60 28.45284 + +Charge difference profile (A^-1): +1 0.000249358 +2 0.000975517 +3 0 +4 -0.0001131047 +5 0.001422263 +6 0 +7 -0.0004671504 +8 0.002325714 +9 0 +10 -0.001527851 +11 0.004091608 +12 0 +13 -0.001615077 +14 0.006095143 +15 0 +16 -0.001383026 +17 0.008618181 +18 0 +19 -0.001512239 +20 0.01307633 +21 0 +22 -0.002337562 +23 0.02076014 +24 0 +25 -0.003377764 +26 0.03337646 +27 0 +28 -0.006204806 +29 0.05883072 +30 0 +31 -0.01074011 +32 0.1540582 +33 0 +34 -0.009045498 +35 0.8827333 +36 0 +37 -4.910517 +38 -0.988286 +39 -0.3190032 +40 0 +41 -0.2045411 +42 -0.08987056 +43 0 +44 0.01579062 +45 0.001154648 +46 0 +47 0.02353184 +48 0.01090199 +49 0 +50 -0.0006894391 +51 0.001702774 +52 0 +53 -0.01514596 +54 -0.001247232 +55 0 +56 -0.02126283 +57 -0.007859261 +58 0 +59 -0.03460297 +60 -0.0302733 + + +Inner cycle number 1: +Max det_pot = 0.006283597 + +Inner cycle number 2: +Max det_pot = 0.001973174 + +Inner cycle number 3: +Max det_pot = 0.001790472 + +Inner cycle number 4: +Max det_pot = 0.001623485 + +Inner cycle number 5: +Max det_pot = 0.001471049 + +Inner cycle number 6: +Max det_pot = 0.001332081 + +Inner cycle number 7: +Max det_pot = 0.001205542 + +Inner cycle number 8: +Max det_pot = 0.001090449 + +Inner cycle number 9: +Max det_pot = 0.0009858715 + +Inner cycle number 10: +Max det_pot = 0.0008909349 + +Inner cycle number 11: +Max det_pot = 0.0008048222 + +Inner cycle number 12: +Max det_pot = 0.000726772 + +Inner cycle number 13: +Max det_pot = 0.0006560776 + +Inner cycle number 14: +Max det_pot = 0.0005920855 + +Inner cycle number 15: +Max det_pot = 0.0005341926 + +Inner cycle number 16: +Max det_pot = 0.0004818443 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009186403 +1 -0.0009096842 +2 -0.0009533625 +3 -0.0009713182 +4 -0.0009321731 +5 -0.0009731649 +6 -0.0009713451 +7 -0.0008423198 +8 -0.0008450716 +9 -0.0007838012 +10 -0.0004543452 +11 -0.0003864894 +12 -0.0002258185 +13 0.0002755558 +14 0.0004117764 +15 0.0007075633 +16 0.001455293 +17 0.001772412 +18 0.002371967 +19 0.003675002 +20 0.004454447 +21 0.005725807 +22 0.008185181 +23 0.009938839 +24 0.01251092 +25 0.01694773 +26 0.02006029 +27 0.02419222 +28 0.03043771 +29 0.03183066 +30 0.03318728 +31 0.03402656 +32 0.01424844 +33 -0.00955551 +34 -0.04290656 +35 -0.1892404 +36 -0.4416662 +37 -0.277161 +38 -0.09099472 +39 -0.06437855 +40 -0.03776237 +41 -0.01244869 +42 -0.00565826 +43 0.001132173 +44 0.001045155 +45 0.002058342 +46 0.00307153 +47 0.001361278 +48 0.0003061108 +49 -0.0007490567 +50 -0.0007128911 +51 -0.001823112 +52 -0.002933333 +53 -0.001433249 +54 -0.002740783 +55 -0.004048316 +56 -0.00259969 +57 -0.00497413 +58 -0.007348571 +59 -0.005850117 +Maximum potential change = 0.001833259 +Maximum charge distribution change = 0.000891695 + +Current early stop count is: 0 + +Starting outer iteration number: 195 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9986 +2 3.997948 +3 0 +4 3.998972 +5 3.997557 +6 0 +7 3.999318 +8 3.996741 +9 0 +10 4.000387 +11 3.994853 +12 0 +13 4.000467 +14 3.992937 +15 0 +16 4.000245 +17 3.990648 +18 0 +19 4.000369 +20 3.98621 +21 0 +22 4.00121 +23 3.978373 +24 0 +25 4.002258 +26 3.965821 +27 0 +28 4.005118 +29 3.941066 +30 0 +31 4.009651 +32 3.845997 +33 0 +34 4.007917 +35 3.116493 +36 0 +37 33.33383 +38 14.80569 +39 28.74563 +40 0 +41 14.01545 +42 28.51285 +43 0 +44 13.8014 +45 28.42463 +46 0 +47 13.78696 +48 28.41179 +49 0 +50 13.81756 +51 28.42393 +52 0 +53 13.82552 +54 28.42386 +55 0 +56 13.83783 +57 28.43336 +58 0 +59 13.84494 +60 28.45282 + +Charge difference profile (A^-1): +1 0.0002479696 +2 0.0008503708 +3 0 +4 -0.0001146378 +5 0.001228208 +6 0 +7 -0.0004692895 +8 0.002057192 +9 0 +10 -0.001530303 +11 0.00393186 +12 0 +13 -0.001618303 +14 0.005861899 +15 0 +16 -0.001388102 +17 0.008137302 +18 0 +19 -0.00152074 +20 0.01258851 +21 0 +22 -0.002353037 +23 0.02041192 +24 0 +25 -0.003409621 +26 0.03297728 +27 0 +28 -0.006260488 +29 0.05771927 +30 0 +31 -0.01080236 +32 0.1528011 +33 0 +34 -0.009060226 +35 0.8822919 +36 0 +37 -4.911257 +38 -0.9893927 +39 -0.3202436 +40 0 +41 -0.2051075 +42 -0.09028443 +43 0 +44 0.01490167 +45 0.0007581032 +46 0 +47 0.02338253 +48 0.01077742 +49 0 +50 -0.001262707 +51 0.001463064 +52 0 +53 -0.01517439 +54 -0.001294513 +55 0 +56 -0.02153012 +57 -0.007975721 +58 0 +59 -0.03458878 +60 -0.03024638 + + +Inner cycle number 1: +Max det_pot = 0.006303792 + +Inner cycle number 2: +Max det_pot = 0.001970325 + +Inner cycle number 3: +Max det_pot = 0.001787865 + +Inner cycle number 4: +Max det_pot = 0.001621104 + +Inner cycle number 5: +Max det_pot = 0.001468877 + +Inner cycle number 6: +Max det_pot = 0.001330102 + +Inner cycle number 7: +Max det_pot = 0.001203742 + +Inner cycle number 8: +Max det_pot = 0.001088813 + +Inner cycle number 9: +Max det_pot = 0.0009843852 + +Inner cycle number 10: +Max det_pot = 0.0008895863 + +Inner cycle number 11: +Max det_pot = 0.0008035995 + +Inner cycle number 12: +Max det_pot = 0.0007256642 + +Inner cycle number 13: +Max det_pot = 0.0006550746 + +Inner cycle number 14: +Max det_pot = 0.0005911779 + +Inner cycle number 15: +Max det_pot = 0.0005333718 + +Inner cycle number 16: +Max det_pot = 0.0004811022 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009162904 +1 -0.0009080876 +2 -0.0009510268 +3 -0.0009687583 +4 -0.0009300574 +5 -0.0009693111 +6 -0.0009669078 +7 -0.0008386809 +8 -0.0008392955 +9 -0.0007774553 +10 -0.0004478684 +11 -0.0003778986 +12 -0.0002158346 +13 0.0002863496 +14 0.0004265726 +15 0.0007251993 +16 0.001473779 +17 0.001798563 +18 0.002403314 +19 0.003709958 +20 0.004500269 +21 0.005780196 +22 0.008248143 +23 0.01001517 +24 0.01259759 +25 0.01704055 +26 0.02015394 +27 0.02427496 +28 0.03048509 +29 0.03182095 +30 0.03309076 +31 0.03379731 +32 0.01384454 +33 -0.01016621 +34 -0.04375634 +35 -0.1903828 +36 -0.4433134 +37 -0.2783118 +38 -0.09164531 +39 -0.06484388 +40 -0.03804244 +41 -0.01255888 +42 -0.005723002 +43 0.001112874 +44 0.001048585 +45 0.002067967 +46 0.003087349 +47 0.001370111 +48 0.0003127103 +49 -0.0007446907 +50 -0.0007150916 +51 -0.001826996 +52 -0.002938901 +53 -0.00144182 +54 -0.002751704 +55 -0.004061587 +56 -0.002615419 +57 -0.004994184 +58 -0.007372949 +59 -0.005878023 +Maximum potential change = 0.001830542 +Maximum charge distribution change = 0.001396755 + +Current early stop count is: 0 + +Starting outer iteration number: 196 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998602 +2 3.998046 +3 0 +4 3.998974 +5 3.997695 +6 0 +7 3.99932 +8 3.996918 +9 0 +10 4.00039 +11 3.994976 +12 0 +13 4.000471 +14 3.993098 +15 0 +16 4.000251 +17 3.990929 +18 0 +19 4.000379 +20 3.9865 +21 0 +22 4.001227 +23 3.978598 +24 0 +25 4.002291 +26 3.966078 +27 0 +28 4.005175 +29 3.941654 +30 0 +31 4.009715 +32 3.846626 +33 0 +34 4.007934 +35 3.116579 +36 0 +37 33.33382 +38 14.8058 +39 28.74642 +40 0 +41 14.01601 +42 28.51326 +43 0 +44 13.8021 +45 28.42492 +46 0 +47 13.78708 +48 28.41194 +49 0 +50 13.81816 +51 28.42415 +52 0 +53 13.8256 +54 28.42399 +55 0 +56 13.83829 +57 28.43354 +58 0 +59 13.845 +60 28.45288 + +Charge difference profile (A^-1): +1 0.0002462658 +2 0.000752859 +3 0 +4 -0.000116662 +5 0.001090175 +6 0 +7 -0.0004720382 +8 0.00188086 +9 0 +10 -0.001533372 +11 0.003808589 +12 0 +13 -0.001622183 +14 0.005700778 +15 0 +16 -0.001394065 +17 0.0078558 +18 0 +19 -0.001530306 +20 0.01229828 +21 0 +22 -0.002369647 +23 0.02018734 +24 0 +25 -0.003442605 +26 0.03272015 +27 0 +28 -0.006317743 +29 0.05713067 +30 0 +31 -0.01086627 +32 0.1521727 +33 0 +34 -0.009076609 +35 0.8822056 +36 0 +37 -4.911246 +38 -0.9895024 +39 -0.3210275 +40 0 +41 -0.2056596 +42 -0.09068653 +43 0 +44 0.01419983 +45 0.0004690876 +46 0 +47 0.02327116 +48 0.01062633 +49 0 +50 -0.001861451 +51 0.001237331 +52 0 +53 -0.01525164 +54 -0.001419612 +55 0 +56 -0.02198478 +57 -0.008146652 +58 0 +59 -0.0346488 +60 -0.03031129 + + +Inner cycle number 1: +Max det_pot = 0.006324595 + +Inner cycle number 2: +Max det_pot = 0.001967018 + +Inner cycle number 3: +Max det_pot = 0.00178484 + +Inner cycle number 4: +Max det_pot = 0.00161834 + +Inner cycle number 5: +Max det_pot = 0.001466357 + +Inner cycle number 6: +Max det_pot = 0.001327806 + +Inner cycle number 7: +Max det_pot = 0.001201652 + +Inner cycle number 8: +Max det_pot = 0.001086913 + +Inner cycle number 9: +Max det_pot = 0.00098266 + +Inner cycle number 10: +Max det_pot = 0.0008880209 + +Inner cycle number 11: +Max det_pot = 0.0008021802 + +Inner cycle number 12: +Max det_pot = 0.0007243783 + +Inner cycle number 13: +Max det_pot = 0.0006539103 + +Inner cycle number 14: +Max det_pot = 0.0005901243 + +Inner cycle number 15: +Max det_pot = 0.0005324189 + +Inner cycle number 16: +Max det_pot = 0.0004802409 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009140691 +1 -0.0009068321 +2 -0.0009487723 +3 -0.0009662798 +4 -0.0009284103 +5 -0.0009656037 +6 -0.0009626039 +7 -0.0008356266 +8 -0.0008337008 +9 -0.0007711901 +10 -0.000441814 +11 -0.0003694132 +12 -0.0002059426 +13 0.0002966257 +14 0.0004412089 +15 0.0007426385 +16 0.001491441 +17 0.001824428 +18 0.002434455 +19 0.003744071 +20 0.004545819 +21 0.005834431 +22 0.008310398 +23 0.01009115 +24 0.01268377 +25 0.01713206 +26 0.02024639 +27 0.02435589 +28 0.03052912 +29 0.03180834 +30 0.03299112 +31 0.03356363 +32 0.01343752 +33 -0.01077904 +34 -0.04460851 +35 -0.1915257 +36 -0.4449577 +37 -0.2794625 +38 -0.09229724 +39 -0.06531028 +40 -0.03832332 +41 -0.01266967 +42 -0.005788563 +43 0.00109254 +44 0.001051786 +45 0.002077368 +46 0.00310295 +47 0.001378855 +48 0.000318854 +49 -0.000741147 +50 -0.0007174272 +51 -0.001831007 +52 -0.002944587 +53 -0.001450477 +54 -0.002762983 +55 -0.004075489 +56 -0.002631271 +57 -0.005014342 +58 -0.007397414 +59 -0.005905959 +Maximum potential change = 0.001827388 +Maximum charge distribution change = 0.0008709295 + +Current early stop count is: 0 + +Starting outer iteration number: 197 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998604 +2 3.998109 +3 0 +4 3.998976 +5 3.997767 +6 0 +7 3.999323 +8 3.99699 +9 0 +10 4.000394 +11 3.995054 +12 0 +13 4.000475 +14 3.993175 +15 0 +16 4.000258 +17 3.990994 +18 0 +19 4.000389 +20 3.986574 +21 0 +22 4.001244 +23 3.978683 +24 0 +25 4.002324 +26 3.966177 +27 0 +28 4.005233 +29 3.941691 +30 0 +31 4.009779 +32 3.846593 +33 0 +34 4.007951 +35 3.116286 +36 0 +37 33.33302 +38 14.80475 +39 28.74669 +40 0 +41 14.01653 +42 28.51358 +43 0 +44 13.8023 +45 28.42499 +46 0 +47 13.78707 +48 28.41201 +49 0 +50 13.81833 +51 28.4242 +52 0 +53 13.82563 +54 28.42407 +55 0 +56 13.83852 +57 28.43361 +58 0 +59 13.84504 +60 28.45295 + +Charge difference profile (A^-1): +1 0.0002443991 +2 0.0006895989 +3 0 +4 -0.0001189578 +5 0.00101798 +6 0 +7 -0.000475113 +8 0.001808816 +9 0 +10 -0.001536771 +11 0.003731309 +12 0 +13 -0.0016264 +14 0.005623478 +15 0 +16 -0.001400442 +17 0.007791323 +18 0 +19 -0.001540348 +20 0.01222464 +21 0 +22 -0.002386824 +23 0.0201019 +24 0 +25 -0.003476086 +26 0.0326221 +27 0 +28 -0.006375554 +29 0.05709369 +30 0 +31 -0.01093046 +32 0.1522052 +33 0 +34 -0.009093468 +35 0.8824991 +36 0 +37 -4.910454 +38 -0.9884495 +39 -0.3213028 +40 0 +41 -0.206181 +42 -0.09101074 +43 0 +44 0.01399649 +45 0.0003939319 +46 0 +47 0.02327314 +48 0.01056426 +49 0 +50 -0.002029481 +51 0.001185401 +52 0 +53 -0.01528598 +54 -0.001499943 +55 0 +56 -0.02221602 +57 -0.008225999 +58 0 +59 -0.03469627 +60 -0.0303756 + + +Inner cycle number 1: +Max det_pot = 0.006344675 + +Inner cycle number 2: +Max det_pot = 0.001963227 + +Inner cycle number 3: +Max det_pot = 0.001781372 + +Inner cycle number 4: +Max det_pot = 0.001615172 + +Inner cycle number 5: +Max det_pot = 0.001463467 + +Inner cycle number 6: +Max det_pot = 0.001325173 + +Inner cycle number 7: +Max det_pot = 0.001199257 + +Inner cycle number 8: +Max det_pot = 0.001084736 + +Inner cycle number 9: +Max det_pot = 0.0009806826 + +Inner cycle number 10: +Max det_pot = 0.0008862267 + +Inner cycle number 11: +Max det_pot = 0.0008005534 + +Inner cycle number 12: +Max det_pot = 0.0007229044 + +Inner cycle number 13: +Max det_pot = 0.0006525758 + +Inner cycle number 14: +Max det_pot = 0.0005889168 + +Inner cycle number 15: +Max det_pot = 0.0005313268 + +Inner cycle number 16: +Max det_pot = 0.0004792536 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009119762 +1 -0.0009057547 +2 -0.0009466016 +3 -0.0009638828 +4 -0.0009269269 +5 -0.0009620339 +6 -0.0009584254 +7 -0.0008326852 +8 -0.0008282635 +9 -0.0007650122 +10 -0.000435962 +11 -0.0003610331 +12 -0.0001961401 +13 0.0003067679 +14 0.000455699 +15 0.0007599155 +16 0.001509236 +17 0.001850071 +18 0.002465421 +19 0.003778297 +20 0.004591163 +21 0.005888524 +22 0.008372567 +23 0.0101668 +24 0.01276947 +25 0.01722297 +26 0.02033766 +27 0.02443513 +28 0.03057222 +29 0.03179304 +30 0.03288851 +31 0.03332845 +32 0.01302762 +33 -0.0113939 +34 -0.04546089 +35 -0.1926674 +36 -0.4465988 +37 -0.2806118 +38 -0.09295018 +39 -0.06577758 +40 -0.03860497 +41 -0.012781 +42 -0.005854559 +43 0.001071885 +44 0.001054905 +45 0.002086701 +46 0.003118498 +47 0.001387576 +48 0.0003248976 +49 -0.0007377811 +50 -0.0007197732 +51 -0.001835047 +52 -0.00295032 +53 -0.001459183 +54 -0.002774422 +55 -0.004089661 +56 -0.002647175 +57 -0.005034555 +58 -0.007421935 +59 -0.005933918 +Maximum potential change = 0.001823773 +Maximum charge distribution change = 0.001169896 + +Current early stop count is: 0 + +Starting outer iteration number: 198 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998606 +2 3.998128 +3 0 +4 3.998978 +5 3.997769 +6 0 +7 3.999326 +8 3.996966 +9 0 +10 4.000397 +11 3.995072 +12 0 +13 4.000479 +14 3.993168 +15 0 +16 4.000264 +17 3.99089 +18 0 +19 4.000399 +20 3.986476 +21 0 +22 4.001261 +23 3.978646 +24 0 +25 4.002358 +26 3.966138 +27 0 +28 4.00529 +29 3.941362 +30 0 +31 4.009842 +32 3.846132 +33 0 +34 4.007967 +35 3.115724 +36 0 +37 33.33174 +38 14.80298 +39 28.74665 +40 0 +41 14.01703 +42 28.51385 +43 0 +44 13.80218 +45 28.42493 +46 0 +47 13.78699 +48 28.41199 +49 0 +50 13.81818 +51 28.42413 +52 0 +53 13.82562 +54 28.42409 +55 0 +56 13.83854 +57 28.43362 +58 0 +59 13.84506 +60 28.45298 + +Charge difference profile (A^-1): +1 0.0002425793 +2 0.0006709056 +3 0 +4 -0.0001212167 +5 0.001016006 +6 0 +7 -0.0004781163 +8 0.001832767 +9 0 +10 -0.001540119 +11 0.0037132 +12 0 +13 -0.001630537 +14 0.005630814 +15 0 +16 -0.001406624 +17 0.007894882 +18 0 +19 -0.001550133 +20 0.01232247 +21 0 +22 -0.002403852 +23 0.02013897 +24 0 +25 -0.003509312 +26 0.03266044 +27 0 +28 -0.006432706 +29 0.05742277 +30 0 +31 -0.0109934 +32 0.1526669 +33 0 +34 -0.009109446 +35 0.8830607 +36 0 +37 -4.909169 +38 -0.9866762 +39 -0.3212639 +40 0 +41 -0.2066783 +42 -0.09127722 +43 0 +44 0.01412615 +45 0.0004563688 +46 0 +47 0.02335981 +48 0.01057786 +49 0 +50 -0.001875997 +51 0.001257294 +52 0 +53 -0.0152709 +54 -0.001524527 +55 0 +56 -0.02224058 +57 -0.00822658 +58 0 +59 -0.03470816 +60 -0.03041099 + + +Inner cycle number 1: +Max det_pot = 0.006363255 + +Inner cycle number 2: +Max det_pot = 0.001959132 + +Inner cycle number 3: +Max det_pot = 0.001777625 + +Inner cycle number 4: +Max det_pot = 0.00161175 + +Inner cycle number 5: +Max det_pot = 0.001460346 + +Inner cycle number 6: +Max det_pot = 0.00132233 + +Inner cycle number 7: +Max det_pot = 0.001196669 + +Inner cycle number 8: +Max det_pot = 0.001082383 + +Inner cycle number 9: +Max det_pot = 0.0009785465 + +Inner cycle number 10: +Max det_pot = 0.0008842885 + +Inner cycle number 11: +Max det_pot = 0.0007987962 + +Inner cycle number 12: +Max det_pot = 0.0007213123 + +Inner cycle number 13: +Max det_pot = 0.0006511343 + +Inner cycle number 14: +Max det_pot = 0.0005876123 + +Inner cycle number 15: +Max det_pot = 0.0005301471 + +Inner cycle number 16: +Max det_pot = 0.0004781871 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009099898 +1 -0.0009046591 +2 -0.0009444998 +3 -0.0009615499 +4 -0.0009253086 +5 -0.0009585695 +6 -0.0009543425 +7 -0.0008294627 +8 -0.0008229347 +9 -0.0007589085 +10 -0.0004300518 +11 -0.0003527356 +12 -0.0001864037 +13 0.0003171305 +14 0.0004700857 +15 0.000777094 +16 0.001527816 +17 0.001875597 +18 0.00249628 +19 0.00381331 +20 0.004636402 +21 0.005942516 +22 0.008435142 +23 0.0102422 +24 0.01285475 +25 0.01731383 +26 0.02042784 +27 0.02451284 +28 0.03061574 +29 0.03177533 +30 0.03278317 +31 0.03309338 +32 0.01261516 +33 -0.01201061 +34 -0.04631216 +35 -0.1938072 +36 -0.4482363 +37 -0.2817588 +38 -0.09360392 +39 -0.06624564 +40 -0.03888736 +41 -0.01289285 +42 -0.005920762 +43 0.001051329 +44 0.001058026 +45 0.002096063 +46 0.0031341 +47 0.001396324 +48 0.0003310713 +49 -0.0007341809 +50 -0.0007220519 +51 -0.001839042 +52 -0.002956033 +53 -0.0014679 +54 -0.002785865 +55 -0.004103829 +56 -0.002663081 +57 -0.005054771 +58 -0.007446462 +59 -0.005961879 +Maximum potential change = 0.001819868 +Maximum charge distribution change = 0.001970375 + +Current early stop count is: 0 + +Starting outer iteration number: 199 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998608 +2 3.998179 +3 0 +4 3.998981 +5 3.997819 +6 0 +7 3.99933 +8 3.997008 +9 0 +10 4.000401 +11 3.99513 +12 0 +13 4.000483 +14 3.993218 +15 0 +16 4.00027 +17 3.990903 +18 0 +19 4.000408 +20 3.986495 +21 0 +22 4.001278 +23 3.978691 +24 0 +25 4.002391 +26 3.966191 +27 0 +28 4.005347 +29 3.941294 +30 0 +31 4.009904 +32 3.845978 +33 0 +34 4.007982 +35 3.115352 +36 0 +37 33.33084 +38 14.80173 +39 28.74684 +40 0 +41 14.01753 +42 28.51414 +43 0 +44 13.80221 +45 28.42494 +46 0 +47 13.78694 +48 28.412 +49 0 +50 13.81813 +51 28.4241 +52 0 +53 13.82561 +54 28.42412 +55 0 +56 13.83859 +57 28.43363 +58 0 +59 13.84506 +60 28.45301 + +Charge difference profile (A^-1): +1 0.0002404746 +2 0.0006194788 +3 0 +4 -0.0001237826 +5 0.0009654448 +6 0 +7 -0.0004813823 +8 0.001790781 +9 0 +10 -0.00154374 +11 0.003655175 +12 0 +13 -0.001634953 +14 0.005580878 +15 0 +16 -0.001412975 +17 0.007882289 +18 0 +19 -0.001560044 +20 0.01230357 +21 0 +22 -0.002421054 +23 0.02009368 +24 0 +25 -0.003542743 +26 0.03260763 +27 0 +28 -0.006489486 +29 0.05749058 +30 0 +31 -0.01105547 +32 0.1528209 +33 0 +34 -0.009124843 +35 0.8834332 +36 0 +37 -4.908269 +38 -0.9854241 +39 -0.3214509 +40 0 +41 -0.2071845 +42 -0.09156573 +43 0 +44 0.01409604 +45 0.0004443325 +46 0 +47 0.02340728 +48 0.01057252 +49 0 +50 -0.001823848 +51 0.001283932 +52 0 +53 -0.01526064 +54 -0.001549282 +55 0 +56 -0.02228831 +57 -0.008240674 +58 0 +59 -0.034717 +60 -0.03043785 + + +Inner cycle number 1: +Max det_pot = 0.006381389 + +Inner cycle number 2: +Max det_pot = 0.001955295 + +Inner cycle number 3: +Max det_pot = 0.001774116 + +Inner cycle number 4: +Max det_pot = 0.001608545 + +Inner cycle number 5: +Max det_pot = 0.001457422 + +Inner cycle number 6: +Max det_pot = 0.001319666 + +Inner cycle number 7: +Max det_pot = 0.001194245 + +Inner cycle number 8: +Max det_pot = 0.00108018 + +Inner cycle number 9: +Max det_pot = 0.0009765458 + +Inner cycle number 10: +Max det_pot = 0.0008824732 + +Inner cycle number 11: +Max det_pot = 0.0007971504 + +Inner cycle number 12: +Max det_pot = 0.0007198212 + +Inner cycle number 13: +Max det_pot = 0.0006497843 + +Inner cycle number 14: +Max det_pot = 0.0005863907 + +Inner cycle number 15: +Max det_pot = 0.0005290422 + +Inner cycle number 16: +Max det_pot = 0.0004771884 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009081236 +1 -0.0009037256 +2 -0.0009424796 +3 -0.0009592927 +4 -0.0009238289 +5 -0.0009552206 +6 -0.0009503649 +7 -0.0008263367 +8 -0.0008177227 +9 -0.0007528915 +10 -0.0004243057 +11 -0.0003445326 +12 -0.0001767446 +13 0.0003273865 +14 0.0004843598 +15 0.0007941698 +16 0.001546502 +17 0.001901002 +18 0.002527027 +19 0.003848422 +20 0.00468153 +21 0.005996398 +22 0.008497641 +23 0.01031731 +24 0.01293958 +25 0.01740409 +26 0.02051691 +27 0.02458903 +28 0.03065812 +29 0.03175523 +30 0.03267513 +31 0.03285656 +32 0.01220023 +33 -0.01262914 +34 -0.0471637 +35 -0.194946 +36 -0.4498705 +37 -0.2829042 +38 -0.09425865 +39 -0.06671458 +40 -0.0391705 +41 -0.01300524 +42 -0.005987327 +43 0.001030584 +44 0.001061087 +45 0.002105386 +46 0.003149685 +47 0.001405078 +48 0.0003372665 +49 -0.0007305448 +50 -0.0007243049 +51 -0.001843023 +52 -0.00296174 +53 -0.001476633 +54 -0.002797346 +55 -0.004118059 +56 -0.002679004 +57 -0.005074999 +58 -0.007470995 +59 -0.005989838 +Maximum potential change = 0.00181621 +Maximum charge distribution change = 0.00139121 + +Current early stop count is: 0 + +Starting outer iteration number: 200 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99861 +2 3.998229 +3 0 +4 3.998983 +5 3.997862 +6 0 +7 3.999333 +8 3.997035 +9 0 +10 4.000404 +11 3.995182 +12 0 +13 4.000488 +14 3.993256 +15 0 +16 4.000276 +17 3.990883 +18 0 +19 4.000418 +20 3.986481 +21 0 +22 4.001295 +23 3.978715 +24 0 +25 4.002424 +26 3.966219 +27 0 +28 4.005403 +29 3.94115 +30 0 +31 4.009965 +32 3.845733 +33 0 +34 4.007997 +35 3.114924 +36 0 +37 33.32985 +38 14.8003 +39 28.74695 +40 0 +41 14.01803 +42 28.5144 +43 0 +44 13.80209 +45 28.4249 +46 0 +47 13.78686 +48 28.41196 +49 0 +50 13.81789 +51 28.42401 +52 0 +53 13.82556 +54 28.42409 +55 0 +56 13.83848 +57 28.43359 +58 0 +59 13.84503 +60 28.45299 + +Charge difference profile (A^-1): +1 0.0002386191 +2 0.0005695264 +3 0 +4 -0.0001261456 +5 0.0009230272 +6 0 +7 -0.0004844304 +8 0.001763322 +9 0 +10 -0.001547132 +11 0.003603008 +12 0 +13 -0.001639149 +14 0.005543005 +15 0 +16 -0.001419055 +17 0.007901564 +18 0 +19 -0.001569651 +20 0.01231797 +21 0 +22 -0.002438006 +23 0.02007001 +24 0 +25 -0.003575898 +26 0.03258012 +27 0 +28 -0.006545641 +29 0.05763528 +30 0 +31 -0.01111643 +32 0.1530661 +33 0 +34 -0.009139377 +35 0.8838604 +36 0 +37 -4.907282 +38 -0.9840003 +39 -0.3215644 +40 0 +41 -0.2076808 +42 -0.0918258 +43 0 +44 0.01421312 +45 0.0004873983 +46 0 +47 0.02349246 +48 0.01061463 +49 0 +50 -0.001584003 +51 0.001378492 +52 0 +53 -0.01521195 +54 -0.00152491 +55 0 +56 -0.02217718 +57 -0.008197407 +58 0 +59 -0.03468445 +60 -0.03042294 + + +Inner cycle number 1: +Max det_pot = 0.006398686 + +Inner cycle number 2: +Max det_pot = 0.001951415 + +Inner cycle number 3: +Max det_pot = 0.001770567 + +Inner cycle number 4: +Max det_pot = 0.001605303 + +Inner cycle number 5: +Max det_pot = 0.001454465 + +Inner cycle number 6: +Max det_pot = 0.001316973 + +Inner cycle number 7: +Max det_pot = 0.001191795 + +Inner cycle number 8: +Max det_pot = 0.001077953 + +Inner cycle number 9: +Max det_pot = 0.0009745229 + +Inner cycle number 10: +Max det_pot = 0.0008806377 + +Inner cycle number 11: +Max det_pot = 0.0007954863 + +Inner cycle number 12: +Max det_pot = 0.0007183136 + +Inner cycle number 13: +Max det_pot = 0.0006484193 + +Inner cycle number 14: +Max det_pot = 0.0005851556 + +Inner cycle number 15: +Max det_pot = 0.0005279252 + +Inner cycle number 16: +Max det_pot = 0.0004761786 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009063766 +1 -0.0009029276 +2 -0.0009405434 +3 -0.0009571091 +4 -0.0009224243 +5 -0.000951981 +6 -0.0009464844 +7 -0.0008232106 +8 -0.000812614 +9 -0.0007469605 +10 -0.0004186726 +11 -0.0003364223 +12 -0.000167158 +13 0.0003376196 +14 0.0004985338 +15 0.0008111677 +16 0.001565478 +17 0.001926326 +18 0.002557691 +19 0.003883826 +20 0.004726584 +21 0.006050186 +22 0.008560193 +23 0.01039217 +24 0.01302398 +25 0.01749389 +26 0.02060492 +27 0.02466378 +28 0.03069978 +29 0.03173287 +30 0.0325645 +31 0.03261851 +32 0.01178299 +33 -0.01324941 +34 -0.04801508 +35 -0.1960834 +36 -0.4515014 +37 -0.2840479 +38 -0.0949143 +39 -0.06718434 +40 -0.03945438 +41 -0.01311813 +42 -0.006054121 +43 0.00100989 +44 0.001064131 +45 0.002114724 +46 0.003165316 +47 0.001413875 +48 0.000343647 +49 -0.0007265813 +50 -0.0007264792 +51 -0.001846932 +52 -0.002967384 +53 -0.001485345 +54 -0.002808728 +55 -0.004132112 +56 -0.002694901 +57 -0.005095188 +58 -0.007495474 +59 -0.006017765 +Maximum potential change = 0.001812511 +Maximum charge distribution change = 0.001581997 + +Current early stop count is: 0 + +Starting outer iteration number: 201 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998612 +2 3.998213 +3 0 +4 3.998986 +5 3.997824 +6 0 +7 3.999336 +8 3.996974 +9 0 +10 4.000408 +11 3.995156 +12 0 +13 4.000492 +14 3.993206 +15 0 +16 4.000282 +17 3.990756 +18 0 +19 4.000428 +20 3.986354 +21 0 +22 4.001312 +23 3.97864 +24 0 +25 4.002457 +26 3.966144 +27 0 +28 4.005458 +29 3.940863 +30 0 +31 4.010025 +32 3.845338 +33 0 +34 4.00801 +35 3.114371 +36 0 +37 33.32869 +38 14.79872 +39 28.74699 +40 0 +41 14.01852 +42 28.51466 +43 0 +44 13.80199 +45 28.42486 +46 0 +47 13.78676 +48 28.41192 +49 0 +50 13.81771 +51 28.42394 +52 0 +53 13.82552 +54 28.42408 +55 0 +56 13.83843 +57 28.43356 +58 0 +59 13.84501 +60 28.45299 + +Charge difference profile (A^-1): +1 0.0002363091 +2 0.0005851634 +3 0 +4 -0.0001288665 +5 0.0009607494 +6 0 +7 -0.0004877308 +8 0.001824139 +9 0 +10 -0.00155084 +11 0.003628982 +12 0 +13 -0.001643595 +14 0.005592203 +15 0 +16 -0.001425163 +17 0.008028522 +18 0 +19 -0.001579168 +20 0.01244452 +21 0 +22 -0.002454994 +23 0.02014536 +24 0 +25 -0.003608977 +26 0.03265512 +27 0 +28 -0.006601163 +29 0.05792146 +30 0 +31 -0.01117616 +32 0.1534607 +33 0 +34 -0.009153046 +35 0.8844142 +36 0 +37 -4.906124 +38 -0.9824214 +39 -0.3216013 +40 0 +41 -0.2081675 +42 -0.09208706 +43 0 +44 0.0143111 +45 0.000526474 +46 0 +47 0.02358489 +48 0.01064767 +49 0 +50 -0.001404638 +51 0.00145169 +52 0 +53 -0.01517054 +54 -0.001513489 +55 0 +56 -0.02212443 +57 -0.008175576 +58 0 +59 -0.03465904 +60 -0.03041897 + + +Inner cycle number 1: +Max det_pot = 0.00641475 + +Inner cycle number 2: +Max det_pot = 0.001947436 + +Inner cycle number 3: +Max det_pot = 0.001766927 + +Inner cycle number 4: +Max det_pot = 0.001601979 + +Inner cycle number 5: +Max det_pot = 0.001451433 + +Inner cycle number 6: +Max det_pot = 0.001314211 + +Inner cycle number 7: +Max det_pot = 0.001189282 + +Inner cycle number 8: +Max det_pot = 0.001075668 + +Inner cycle number 9: +Max det_pot = 0.0009724485 + +Inner cycle number 10: +Max det_pot = 0.0008787556 + +Inner cycle number 11: +Max det_pot = 0.00079378 + +Inner cycle number 12: +Max det_pot = 0.0007167677 + +Inner cycle number 13: +Max det_pot = 0.0006470197 + +Inner cycle number 14: +Max det_pot = 0.0005838891 + +Inner cycle number 15: +Max det_pot = 0.0005267798 + +Inner cycle number 16: +Max det_pot = 0.0004751433 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009047119 +1 -0.0009019588 +2 -0.000938661 +3 -0.0009549749 +4 -0.0009207289 +5 -0.000948807 +6 -0.0009426682 +7 -0.00081969 +8 -0.0008075579 +9 -0.0007410911 +10 -0.0004127916 +11 -0.0003283653 +12 -0.0001576144 +13 0.0003482225 +14 0.0005126604 +15 0.0008281394 +16 0.0015852 +17 0.001951649 +18 0.002588329 +19 0.00392 +20 0.004771642 +21 0.006103921 +22 0.00862323 +23 0.01046684 +24 0.01310799 +25 0.0175837 +26 0.02069192 +27 0.02473719 +28 0.03074125 +29 0.03170841 +30 0.03245143 +31 0.0323798 +32 0.01136364 +33 -0.01387127 +34 -0.04886563 +35 -0.1972191 +36 -0.4531288 +37 -0.2851896 +38 -0.09557079 +39 -0.06765488 +40 -0.03973898 +41 -0.01323154 +42 -0.006121172 +43 0.0009891955 +44 0.001067153 +45 0.002124075 +46 0.003180998 +47 0.001422706 +48 0.0003501484 +49 -0.0007224093 +50 -0.0007285946 +51 -0.001850788 +52 -0.002972981 +53 -0.001494049 +54 -0.002820074 +55 -0.004146099 +56 -0.002710793 +57 -0.005115354 +58 -0.007519915 +59 -0.006045671 +Maximum potential change = 0.001808718 +Maximum charge distribution change = 0.00175436 + +Current early stop count is: 0 + +Starting outer iteration number: 202 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998615 +2 3.998303 +3 0 +4 3.998989 +5 3.997917 +6 0 +7 3.99934 +8 3.997065 +9 0 +10 4.000412 +11 3.995252 +12 0 +13 4.000497 +14 3.993301 +15 0 +16 4.000289 +17 3.990837 +18 0 +19 4.000438 +20 3.986439 +21 0 +22 4.00133 +23 3.978738 +24 0 +25 4.002491 +26 3.966252 +27 0 +28 4.005514 +29 3.940927 +30 0 +31 4.010085 +32 3.845336 +33 0 +34 4.008024 +35 3.114099 +36 0 +37 33.32808 +38 14.79777 +39 28.7473 +40 0 +41 14.01901 +42 28.51494 +43 0 +44 13.80201 +45 28.42488 +46 0 +47 13.78671 +48 28.4119 +49 0 +50 13.81756 +51 28.42388 +52 0 +53 13.82548 +54 28.42406 +55 0 +56 13.83834 +57 28.43353 +58 0 +59 13.84497 +60 28.45296 + +Charge difference profile (A^-1): +1 0.0002338137 +2 0.0004956577 +3 0 +4 -0.0001319429 +5 0.0008676342 +6 0 +7 -0.0004914556 +8 0.00173349 +9 0 +10 -0.001554871 +11 0.003532705 +12 0 +13 -0.001648477 +14 0.005497659 +15 0 +16 -0.00143187 +17 0.007948 +18 0 +19 -0.001589371 +20 0.01235922 +21 0 +22 -0.002472597 +23 0.02004716 +24 0 +25 -0.003642835 +26 0.03254706 +27 0 +28 -0.006657324 +29 0.05785762 +30 0 +31 -0.01123634 +32 0.1534627 +33 0 +34 -0.009167165 +35 0.8846863 +36 0 +37 -4.905506 +38 -0.9814651 +39 -0.321911 +40 0 +41 -0.2086661 +42 -0.09236685 +43 0 +44 0.01429249 +45 0.0005068294 +46 0 +47 0.02363539 +48 0.01067207 +49 0 +50 -0.001258344 +51 0.001506819 +52 0 +53 -0.01513117 +54 -0.00149048 +55 0 +56 -0.02203597 +57 -0.008143851 +58 0 +59 -0.03461854 +60 -0.03039398 + + +Inner cycle number 1: +Max det_pot = 0.006430929 + +Inner cycle number 2: +Max det_pot = 0.001943817 + +Inner cycle number 3: +Max det_pot = 0.001763616 + +Inner cycle number 4: +Max det_pot = 0.001598955 + +Inner cycle number 5: +Max det_pot = 0.001448676 + +Inner cycle number 6: +Max det_pot = 0.001311699 + +Inner cycle number 7: +Max det_pot = 0.001186996 + +Inner cycle number 8: +Max det_pot = 0.001073591 + +Inner cycle number 9: +Max det_pot = 0.0009705622 + +Inner cycle number 10: +Max det_pot = 0.0008770442 + +Inner cycle number 11: +Max det_pot = 0.0007922284 + +Inner cycle number 12: +Max det_pot = 0.0007153621 + +Inner cycle number 13: +Max det_pot = 0.0006457471 + +Inner cycle number 14: +Max det_pot = 0.0005827376 + +Inner cycle number 15: +Max det_pot = 0.0005257384 + +Inner cycle number 16: +Max det_pot = 0.0004742019 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009031773 +1 -0.0009013552 +2 -0.0009368729 +3 -0.0009529234 +4 -0.0009194113 +5 -0.0009457432 +6 -0.0009389517 +7 -0.0008165502 +8 -0.0008026034 +9 -0.0007353152 +10 -0.0004072875 +11 -0.0003204053 +12 -0.0001481492 +13 0.0003584589 +14 0.0005266928 +15 0.0008450429 +16 0.001604603 +17 0.00197691 +18 0.002618899 +19 0.003955852 +20 0.004816642 +21 0.006157566 +22 0.008685855 +23 0.01054124 +24 0.01319158 +25 0.01767254 +26 0.02077788 +27 0.02480919 +28 0.03078073 +29 0.03168177 +30 0.03233586 +31 0.03213839 +32 0.01094214 +33 -0.01449477 +34 -0.04971717 +35 -0.1983543 +36 -0.4547532 +37 -0.2863303 +38 -0.09622833 +39 -0.06812632 +40 -0.04002431 +41 -0.01334547 +42 -0.006188572 +43 0.0009683298 +44 0.001070109 +45 0.002133388 +46 0.003196666 +47 0.001431565 +48 0.0003567473 +49 -0.0007180701 +50 -0.0007306625 +51 -0.001854598 +52 -0.002978534 +53 -0.001502735 +54 -0.002831347 +55 -0.004159959 +56 -0.002726668 +57 -0.005135482 +58 -0.007544296 +59 -0.00607354 +Maximum potential change = 0.001805269 +Maximum charge distribution change = 0.00106252 + +Current early stop count is: 0 + +Starting outer iteration number: 203 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998617 +2 3.998232 +3 0 +4 3.998992 +5 3.997815 +6 0 +7 3.999343 +8 3.996937 +9 0 +10 4.000416 +11 3.995163 +12 0 +13 4.000501 +14 3.993184 +15 0 +16 4.000295 +17 3.990635 +18 0 +19 4.000447 +20 3.986236 +21 0 +22 4.001346 +23 3.978592 +24 0 +25 4.002524 +26 3.966107 +27 0 +28 4.005569 +29 3.940563 +30 0 +31 4.010142 +32 3.844865 +33 0 +34 4.008036 +35 3.113472 +36 0 +37 33.3269 +38 14.79613 +39 28.74729 +40 0 +41 14.01952 +42 28.5152 +43 0 +44 13.80186 +45 28.42482 +46 0 +47 13.78657 +48 28.41185 +49 0 +50 13.81731 +51 28.42379 +52 0 +53 13.82542 +54 28.42403 +55 0 +56 13.83827 +57 28.4335 +58 0 +59 13.84495 +60 28.45294 + +Charge difference profile (A^-1): +1 0.0002314479 +2 0.0005665782 +3 0 +4 -0.0001346408 +5 0.0009696068 +6 0 +7 -0.0004946195 +8 0.001861665 +9 0 +10 -0.001558487 +11 0.003621498 +12 0 +13 -0.001652783 +14 0.005614226 +15 0 +16 -0.001437628 +17 0.008149639 +18 0 +19 -0.001598422 +20 0.0125622 +21 0 +22 -0.002489273 +23 0.02019321 +24 0 +25 -0.003675503 +26 0.03269186 +27 0 +28 -0.006711721 +29 0.05822201 +30 0 +31 -0.01129406 +32 0.1539335 +33 0 +34 -0.009179283 +35 0.885313 +36 0 +37 -4.904331 +38 -0.9798333 +39 -0.3219046 +40 0 +41 -0.2091733 +42 -0.0926256 +43 0 +44 0.01443931 +45 0.0005665861 +46 0 +47 0.02377741 +48 0.01072394 +49 0 +50 -0.00101313 +51 0.001597698 +52 0 +53 -0.01507371 +54 -0.001458233 +55 0 +56 -0.0219684 +57 -0.008113454 +58 0 +59 -0.03460664 +60 -0.03036952 + + +Inner cycle number 1: +Max det_pot = 0.006445455 + +Inner cycle number 2: +Max det_pot = 0.00193985 + +Inner cycle number 3: +Max det_pot = 0.001759988 + +Inner cycle number 4: +Max det_pot = 0.001595642 + +Inner cycle number 5: +Max det_pot = 0.001445654 + +Inner cycle number 6: +Max det_pot = 0.001308946 + +Inner cycle number 7: +Max det_pot = 0.001184492 + +Inner cycle number 8: +Max det_pot = 0.001071315 + +Inner cycle number 9: +Max det_pot = 0.0009684951 + +Inner cycle number 10: +Max det_pot = 0.0008751688 + +Inner cycle number 11: +Max det_pot = 0.0007905282 + +Inner cycle number 12: +Max det_pot = 0.0007138218 + +Inner cycle number 13: +Max det_pot = 0.0006443525 + +Inner cycle number 14: +Max det_pot = 0.0005814758 + +Inner cycle number 15: +Max det_pot = 0.0005245972 + +Inner cycle number 16: +Max det_pot = 0.0004731703 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009016862 +1 -0.0009003045 +2 -0.0009351102 +3 -0.0009508959 +4 -0.0009174869 +5 -0.0009427022 +6 -0.0009352648 +7 -0.0008126876 +8 -0.0007976535 +9 -0.0007295741 +10 -0.0004012257 +11 -0.0003124605 +12 -0.0001386959 +13 0.0003693938 +14 0.0005407309 +15 0.0008619739 +16 0.001625107 +17 0.002002245 +18 0.002649504 +19 0.003992835 +20 0.004861718 +21 0.006211204 +22 0.0087493 +23 0.01061549 +24 0.01327481 +25 0.0177617 +26 0.02086291 +27 0.02487995 +28 0.0308204 +29 0.0316532 +30 0.03221802 +31 0.0318967 +32 0.01051872 +33 -0.01511971 +34 -0.05056738 +35 -0.1994873 +36 -0.4563742 +37 -0.2874688 +38 -0.09688667 +39 -0.06859854 +40 -0.0403104 +41 -0.01345992 +42 -0.006256182 +43 0.0009475538 +44 0.001073063 +45 0.002142763 +46 0.003212463 +47 0.001440473 +48 0.0003635292 +49 -0.000713414 +50 -0.0007326549 +51 -0.001858335 +52 -0.002984016 +53 -0.001511398 +54 -0.002842564 +55 -0.00417373 +56 -0.00274253 +57 -0.005155596 +58 -0.007568661 +59 -0.006101375 +Maximum potential change = 0.001801489 +Maximum charge distribution change = 0.001813111 + +Current early stop count is: 0 + +Starting outer iteration number: 204 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998621 +2 3.998275 +3 0 +4 3.998996 +5 3.997853 +6 0 +7 3.999348 +8 3.99697 +9 0 +10 4.000421 +11 3.995206 +12 0 +13 4.000507 +14 3.993221 +15 0 +16 4.000302 +17 3.990652 +18 0 +19 4.000458 +20 3.986256 +21 0 +22 4.001365 +23 3.978629 +24 0 +25 4.002559 +26 3.966155 +27 0 +28 4.005625 +29 3.940562 +30 0 +31 4.010202 +32 3.844801 +33 0 +34 4.00805 +35 3.113138 +36 0 +37 33.32689 +38 14.79544 +39 28.7477 +40 0 +41 14.02008 +42 28.51551 +43 0 +44 13.80188 +45 28.42484 +46 0 +47 13.78645 +48 28.41182 +49 0 +50 13.81717 +51 28.42375 +52 0 +53 13.8254 +54 28.42401 +55 0 +56 13.83827 +57 28.43349 +58 0 +59 13.84498 +60 28.45292 + +Charge difference profile (A^-1): +1 0.0002276485 +2 0.0005241105 +3 0 +4 -0.0001389392 +5 0.0009314517 +6 0 +7 -0.0004994686 +8 0.001828644 +9 0 +10 -0.001563664 +11 0.003578976 +12 0 +13 -0.001658788 +14 0.005577393 +15 0 +16 -0.001445304 +17 0.008132915 +18 0 +19 -0.001609511 +20 0.01254234 +21 0 +22 -0.002507896 +23 0.02015564 +24 0 +25 -0.003710316 +26 0.03264368 +27 0 +28 -0.006768207 +29 0.05822274 +30 0 +31 -0.01135378 +32 0.1539975 +33 0 +34 -0.009193335 +35 0.8856464 +36 0 +37 -4.904317 +38 -0.9791355 +39 -0.3223081 +40 0 +41 -0.2097316 +42 -0.09293548 +43 0 +44 0.01442443 +45 0.000552246 +46 0 +47 0.0238972 +48 0.01074936 +49 0 +50 -0.000871558 +51 0.001642014 +52 0 +53 -0.01505055 +54 -0.001440268 +55 0 +56 -0.02197071 +57 -0.008105705 +58 0 +59 -0.03463336 +60 -0.0303484 + + +Inner cycle number 1: +Max det_pot = 0.006460117 + +Inner cycle number 2: +Max det_pot = 0.001936637 + +Inner cycle number 3: +Max det_pot = 0.00175705 + +Inner cycle number 4: +Max det_pot = 0.001592958 + +Inner cycle number 5: +Max det_pot = 0.001443206 + +Inner cycle number 6: +Max det_pot = 0.001306717 + +Inner cycle number 7: +Max det_pot = 0.001182463 + +Inner cycle number 8: +Max det_pot = 0.001069471 + +Inner cycle number 9: +Max det_pot = 0.0009668211 + +Inner cycle number 10: +Max det_pot = 0.00087365 + +Inner cycle number 11: +Max det_pot = 0.0007891513 + +Inner cycle number 12: +Max det_pot = 0.0007125745 + +Inner cycle number 13: +Max det_pot = 0.0006432233 + +Inner cycle number 14: +Max det_pot = 0.000580454 + +Inner cycle number 15: +Max det_pot = 0.0005236732 + +Inner cycle number 16: +Max det_pot = 0.0004723351 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009002838 +1 -0.0008994428 +2 -0.0009334058 +3 -0.0009489258 +4 -0.0009157416 +5 -0.000939721 +6 -0.0009316433 +7 -0.0008090047 +8 -0.000792751 +9 -0.000723899 +10 -0.0003953432 +11 -0.0003045664 +12 -0.0001292903 +13 0.000380167 +14 0.0005547356 +15 0.0008788877 +16 0.001645492 +17 0.0020276 +18 0.002680101 +19 0.004029703 +20 0.004906811 +21 0.006264795 +22 0.008812531 +23 0.01068954 +24 0.01335765 +25 0.0178501 +26 0.02094696 +27 0.02494939 +28 0.03085822 +29 0.03162261 +30 0.03209782 +31 0.03165247 +32 0.01009334 +33 -0.01574613 +34 -0.05141833 +35 -0.2006199 +36 -0.4579925 +37 -0.2886066 +38 -0.0975461 +39 -0.06907171 +40 -0.04059732 +41 -0.01357491 +42 -0.006324155 +43 0.0009266022 +44 0.001075954 +45 0.002152148 +46 0.003228342 +47 0.001449408 +48 0.000370399 +49 -0.0007086105 +50 -0.0007346079 +51 -0.001862044 +52 -0.002989479 +53 -0.001520049 +54 -0.00285378 +55 -0.004187512 +56 -0.002758395 +57 -0.005175728 +58 -0.007593062 +59 -0.006129177 +Maximum potential change = 0.001798427 +Maximum charge distribution change = 0.00077529 + +Current early stop count is: 0 + +Starting outer iteration number: 205 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998624 +2 3.998209 +3 0 +4 3.998999 +5 3.997767 +6 0 +7 3.999352 +8 3.996868 +9 0 +10 4.000425 +11 3.99513 +12 0 +13 4.000512 +14 3.993127 +15 0 +16 4.000309 +17 3.990505 +18 0 +19 4.000467 +20 3.986112 +21 0 +22 4.001382 +23 3.978524 +24 0 +25 4.002592 +26 3.966061 +27 0 +28 4.00568 +29 3.940332 +30 0 +31 4.010259 +32 3.844491 +33 0 +34 4.008062 +35 3.112616 +36 0 +37 33.32536 +38 14.79382 +39 28.74773 +40 0 +41 14.0205 +42 28.51574 +43 0 +44 13.80183 +45 28.42483 +46 0 +47 13.78641 +48 28.41178 +49 0 +50 13.81698 +51 28.42367 +52 0 +53 13.82531 +54 28.42397 +55 0 +56 13.83811 +57 28.43344 +58 0 +59 13.84488 +60 28.45288 + +Charge difference profile (A^-1): +1 0.0002245606 +2 0.000590091 +3 0 +4 -0.0001423033 +5 0.001018083 +6 0 +7 -0.0005032386 +8 0.001930442 +9 0 +10 -0.001567869 +11 0.003654787 +12 0 +13 -0.0016637 +14 0.005671324 +15 0 +16 -0.001451616 +17 0.008279868 +18 0 +19 -0.001619089 +20 0.01268647 +21 0 +22 -0.002525173 +23 0.02026048 +24 0 +25 -0.0037436 +26 0.03273801 +27 0 +28 -0.006822726 +29 0.0584533 +30 0 +31 -0.01141098 +32 0.1543076 +33 0 +34 -0.009205221 +35 0.8861691 +36 0 +37 -4.902786 +38 -0.9775195 +39 -0.3223395 +40 0 +41 -0.2101509 +42 -0.09317252 +43 0 +44 0.01447358 +45 0.0005609605 +46 0 +47 0.02393465 +48 0.01078735 +49 0 +50 -0.0006794948 +51 0.00172001 +52 0 +53 -0.01495929 +54 -0.0014041 +55 0 +56 -0.02180396 +57 -0.008054923 +58 0 +59 -0.0345366 +60 -0.03031371 + + +Inner cycle number 1: +Max det_pot = 0.006473675 + +Inner cycle number 2: +Max det_pot = 0.00193247 + +Inner cycle number 3: +Max det_pot = 0.001753238 + +Inner cycle number 4: +Max det_pot = 0.001589478 + +Inner cycle number 5: +Max det_pot = 0.001440032 + +Inner cycle number 6: +Max det_pot = 0.001303826 + +Inner cycle number 7: +Max det_pot = 0.001179833 + +Inner cycle number 8: +Max det_pot = 0.001067081 + +Inner cycle number 9: +Max det_pot = 0.0009646504 + +Inner cycle number 10: +Max det_pot = 0.0008716806 + +Inner cycle number 11: +Max det_pot = 0.0007873659 + +Inner cycle number 12: +Max det_pot = 0.0007109571 + +Inner cycle number 13: +Max det_pot = 0.000641759 + +Inner cycle number 14: +Max det_pot = 0.0005791291 + +Inner cycle number 15: +Max det_pot = 0.000522475 + +Inner cycle number 16: +Max det_pot = 0.000471252 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008988994 +1 -0.0008982051 +2 -0.0009317071 +3 -0.0009469651 +4 -0.0009135237 +5 -0.0009367377 +6 -0.0009280331 +7 -0.0008047934 +8 -0.0007878308 +9 -0.0007182415 +10 -0.0003890221 +11 -0.0002966646 +12 -0.0001198802 +13 0.0003914645 +14 0.000568775 +15 0.0008958512 +16 0.001666627 +17 0.002053057 +18 0.002710759 +19 0.004067329 +20 0.004952002 +21 0.0063184 +22 0.008876302 +23 0.01076346 +24 0.01344016 +25 0.01793849 +26 0.02103012 +27 0.02501762 +28 0.03089544 +29 0.03159013 +30 0.03197542 +31 0.03140708 +32 0.009666127 +33 -0.01637389 +34 -0.05226868 +35 -0.2017507 +36 -0.4596071 +37 -0.2897424 +38 -0.09820634 +39 -0.06954559 +40 -0.04088484 +41 -0.0136904 +42 -0.006392403 +43 0.000905593 +44 0.001078805 +45 0.002161494 +46 0.003244182 +47 0.001458384 +48 0.0003774064 +49 -0.0007035708 +50 -0.0007364932 +51 -0.001865656 +52 -0.00299482 +53 -0.001528672 +54 -0.002864859 +55 -0.004201045 +56 -0.002774229 +57 -0.00519577 +58 -0.007617312 +59 -0.006156936 +Maximum potential change = 0.001794457 +Maximum charge distribution change = 0.001795634 + +Current early stop count is: 0 + +Starting outer iteration number: 206 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998629 +2 3.998153 +3 0 +4 3.999005 +5 3.9977 +6 0 +7 3.999357 +8 3.996795 +9 0 +10 4.000431 +11 3.995072 +12 0 +13 4.000519 +14 3.993059 +15 0 +16 4.000317 +17 3.990407 +18 0 +19 4.000479 +20 3.986021 +21 0 +22 4.001402 +23 3.97846 +24 0 +25 4.002627 +26 3.966013 +27 0 +28 4.005736 +29 3.940204 +30 0 +31 4.010318 +32 3.844302 +33 0 +34 4.008076 +35 3.112176 +36 0 +37 33.3255 +38 14.79314 +39 28.74817 +40 0 +41 14.02104 +42 28.51605 +43 0 +44 13.80179 +45 28.42483 +46 0 +47 13.78624 +48 28.41174 +49 0 +50 13.81672 +51 28.4236 +52 0 +53 13.82516 +54 28.42393 +55 0 +56 13.83803 +57 28.43342 +58 0 +59 13.84491 +60 28.45287 + +Charge difference profile (A^-1): +1 0.0002193417 +2 0.00064611 +3 0 +4 -0.0001477447 +5 0.001084992 +6 0 +7 -0.0005090803 +8 0.002004101 +9 0 +10 -0.001574124 +11 0.003712444 +12 0 +13 -0.00167069 +14 0.005739427 +15 0 +16 -0.001460033 +17 0.008377862 +18 0 +19 -0.001630791 +20 0.01277767 +21 0 +22 -0.002544622 +23 0.02032524 +24 0 +25 -0.003779096 +26 0.03278538 +27 0 +28 -0.006879336 +29 0.05858057 +30 0 +31 -0.01147008 +32 0.1544964 +33 0 +34 -0.009219022 +35 0.8866087 +36 0 +37 -4.90293 +38 -0.9768416 +39 -0.3227792 +40 0 +41 -0.2106931 +42 -0.09348176 +43 0 +44 0.0145156 +45 0.0005612825 +46 0 +47 0.02410615 +48 0.01082718 +49 0 +50 -0.0004141695 +51 0.001793393 +52 0 +53 -0.01481222 +54 -0.001362904 +55 0 +56 -0.02172971 +57 -0.008032699 +58 0 +59 -0.03455887 +60 -0.03029519 + + +Inner cycle number 1: +Max det_pot = 0.006486938 + +Inner cycle number 2: +Max det_pot = 0.00192938 + +Inner cycle number 3: +Max det_pot = 0.001750413 + +Inner cycle number 4: +Max det_pot = 0.001586897 + +Inner cycle number 5: +Max det_pot = 0.001437679 + +Inner cycle number 6: +Max det_pot = 0.001301682 + +Inner cycle number 7: +Max det_pot = 0.001177883 + +Inner cycle number 8: +Max det_pot = 0.001065308 + +Inner cycle number 9: +Max det_pot = 0.000963041 + +Inner cycle number 10: +Max det_pot = 0.0008702205 + +Inner cycle number 11: +Max det_pot = 0.0007860424 + +Inner cycle number 12: +Max det_pot = 0.000709758 + +Inner cycle number 13: +Max det_pot = 0.0006406734 + +Inner cycle number 14: +Max det_pot = 0.0005781469 + +Inner cycle number 15: +Max det_pot = 0.0005215868 + +Inner cycle number 16: +Max det_pot = 0.0004704491 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008975233 +1 -0.0008967166 +2 -0.0009299992 +3 -0.0009450132 +4 -0.000911018 +5 -0.0009337373 +6 -0.0009244336 +7 -0.0008002858 +8 -0.0007828811 +9 -0.0007126001 +10 -0.0003824344 +11 -0.0002887411 +12 -0.0001104657 +13 0.0004030684 +14 0.000582864 +15 0.0009128628 +16 0.001688159 +17 0.002078624 +18 0.002741479 +19 0.004105339 +20 0.004997294 +21 0.006372015 +22 0.008940314 +23 0.01083725 +24 0.01352232 +25 0.01802654 +26 0.02111239 +27 0.02508461 +28 0.03093142 +29 0.03155576 +30 0.03185079 +31 0.03115977 +32 0.009237108 +33 -0.01700299 +34 -0.05311909 +35 -0.2028806 +36 -0.4612191 +37 -0.2908774 +38 -0.09886769 +39 -0.07002043 +40 -0.04117318 +41 -0.01380643 +42 -0.006460965 +43 0.0008845049 +44 0.001081608 +45 0.002170902 +46 0.003260196 +47 0.001467399 +48 0.0003846017 +49 -0.0006981959 +50 -0.0007383155 +51 -0.00186914 +52 -0.002999965 +53 -0.001537265 +54 -0.002875879 +55 -0.004214493 +56 -0.002790055 +57 -0.005215829 +58 -0.007641604 +59 -0.006184666 +Maximum potential change = 0.001791513 +Maximum charge distribution change = 0.0007531555 + +Current early stop count is: 0 + +Starting outer iteration number: 207 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998641 +2 3.998096 +3 0 +4 3.999018 +5 3.997639 +6 0 +7 3.999371 +8 3.996732 +9 0 +10 4.000445 +11 3.995021 +12 0 +13 4.000534 +14 3.993002 +15 0 +16 4.000335 +17 3.990331 +18 0 +19 4.000501 +20 3.985957 +21 0 +22 4.001431 +23 3.978417 +24 0 +25 4.002673 +26 3.965995 +27 0 +28 4.005805 +29 3.940132 +30 0 +31 4.01039 +32 3.844182 +33 0 +34 4.008101 +35 3.111784 +36 0 +37 33.3283 +38 14.79471 +39 28.74955 +40 0 +41 14.02194 +42 28.51652 +43 0 +44 13.8023 +45 28.425 +46 0 +47 13.78655 +48 28.41179 +49 0 +50 13.81644 +51 28.42352 +52 0 +53 13.82464 +54 28.42384 +55 0 +56 13.83728 +57 28.43327 +58 0 +59 13.84414 +60 28.45272 + +Charge difference profile (A^-1): +1 0.0002075352 +2 0.0007025241 +3 0 +4 -0.0001605915 +5 0.001146133 +6 0 +7 -0.0005229357 +8 0.002066623 +9 0 +10 -0.001587865 +11 0.003763481 +12 0 +13 -0.001685705 +14 0.005796959 +15 0 +16 -0.001477669 +17 0.008453657 +18 0 +19 -0.001652282 +20 0.01284183 +21 0 +22 -0.002573451 +23 0.02036817 +24 0 +25 -0.003824607 +26 0.03280353 +27 0 +28 -0.006947392 +29 0.05865288 +30 0 +31 -0.01154139 +32 0.1546171 +33 0 +34 -0.00924397 +35 0.8870008 +36 0 +37 -4.905727 +38 -0.9784123 +39 -0.3241657 +40 0 +41 -0.2115902 +42 -0.0939488 +43 0 +44 0.0140022 +45 0.0003849811 +46 0 +47 0.02380122 +48 0.01077829 +49 0 +50 -0.0001407573 +51 0.001865293 +52 0 +53 -0.01428832 +54 -0.001269795 +55 0 +56 -0.02098107 +57 -0.007884447 +58 0 +59 -0.03379649 +60 -0.03015236 + + +Inner cycle number 1: +Max det_pot = 0.006500571 + +Inner cycle number 2: +Max det_pot = 0.00192799 + +Inner cycle number 3: +Max det_pot = 0.001749141 + +Inner cycle number 4: +Max det_pot = 0.001585736 + +Inner cycle number 5: +Max det_pot = 0.00143662 + +Inner cycle number 6: +Max det_pot = 0.001300718 + +Inner cycle number 7: +Max det_pot = 0.001177006 + +Inner cycle number 8: +Max det_pot = 0.001064511 + +Inner cycle number 9: +Max det_pot = 0.0009623174 + +Inner cycle number 10: +Max det_pot = 0.000869564 + +Inner cycle number 11: +Max det_pot = 0.0007854472 + +Inner cycle number 12: +Max det_pot = 0.0007092189 + +Inner cycle number 13: +Max det_pot = 0.0006401854 + +Inner cycle number 14: +Max det_pot = 0.0005777053 + +Inner cycle number 15: +Max det_pot = 0.0005211874 + +Inner cycle number 16: +Max det_pot = 0.0004700882 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008961678 +1 -0.000894991 +2 -0.0009282704 +3 -0.000943097 +4 -0.0009082658 +5 -0.00093071 +6 -0.0009208755 +7 -0.0007955445 +8 -0.0007778955 +9 -0.0007070019 +10 -0.0003756243 +11 -0.0002807877 +12 -0.0001010782 +13 0.0004149182 +14 0.0005970101 +15 0.0009298827 +16 0.001709981 +17 0.002104304 +18 0.002772216 +19 0.004143608 +20 0.005042684 +21 0.006425598 +22 0.00900446 +23 0.0109109 +24 0.01360407 +25 0.01811411 +26 0.02119377 +27 0.02515031 +28 0.03096591 +29 0.0315195 +30 0.0317239 +31 0.03091028 +32 0.008806281 +33 -0.01763347 +34 -0.05396987 +35 -0.2040104 +36 -0.4628302 +37 -0.2920147 +38 -0.0995308 +39 -0.07049681 +40 -0.04146282 +41 -0.01392313 +42 -0.006530306 +43 0.0008625183 +44 0.001084232 +45 0.002179945 +46 0.003275657 +47 0.00147639 +48 0.0003919512 +49 -0.0006924873 +50 -0.0007400735 +51 -0.001872222 +52 -0.003004371 +53 -0.001545787 +54 -0.002886318 +55 -0.00422685 +56 -0.002805775 +57 -0.005235271 +58 -0.007664768 +59 -0.006212267 +Maximum potential change = 0.001790189 +Maximum charge distribution change = 0.003108007 + +Current early stop count is: 0 + +Starting outer iteration number: 208 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998687 +2 3.998026 +3 0 +4 3.999064 +5 3.997573 +6 0 +7 3.999418 +8 3.996672 +9 0 +10 4.000492 +11 3.994971 +12 0 +13 4.000582 +14 3.992948 +15 0 +16 4.000384 +17 3.990268 +18 0 +19 4.000553 +20 3.985918 +21 0 +22 4.001491 +23 3.9784 +24 0 +25 4.002749 +26 3.966022 +27 0 +28 4.0059 +29 3.940108 +30 0 +31 4.010487 +32 3.844132 +33 0 +34 4.008154 +35 3.111447 +36 0 +37 33.3269 +38 14.79391 +39 28.74987 +40 0 +41 14.02235 +42 28.51678 +43 0 +44 13.80264 +45 28.42514 +46 0 +47 13.78684 +48 28.41185 +49 0 +50 13.81693 +51 28.4236 +52 0 +53 13.82521 +54 28.42394 +55 0 +56 13.83788 +57 28.43338 +58 0 +59 13.84473 +60 28.4528 + +Charge difference profile (A^-1): +1 0.0001616332 +2 0.0007726955 +3 0 +4 -0.0002067358 +5 0.001212214 +6 0 +7 -0.0005693689 +8 0.002126702 +9 0 +10 -0.001634717 +11 0.003813956 +12 0 +13 -0.001733377 +14 0.00585064 +15 0 +16 -0.00152658 +17 0.008517298 +18 0 +19 -0.001704423 +20 0.01288106 +21 0 +22 -0.00263354 +23 0.02038454 +24 0 +25 -0.003900568 +26 0.03277615 +27 0 +28 -0.007043155 +29 0.05867687 +30 0 +31 -0.01163904 +32 0.154667 +33 0 +34 -0.009297214 +35 0.8873374 +36 0 +37 -4.904333 +38 -0.9776048 +39 -0.324479 +40 0 +41 -0.212 +42 -0.09420835 +43 0 +44 0.01366323 +45 0.0002469847 +46 0 +47 0.02350384 +48 0.01072443 +49 0 +50 -0.000625544 +51 0.001787205 +52 0 +53 -0.01486629 +54 -0.001365356 +55 0 +56 -0.02158152 +57 -0.007989596 +58 0 +59 -0.03437796 +60 -0.03023188 + + +Inner cycle number 1: +Max det_pot = 0.006515626 + +Inner cycle number 2: +Max det_pot = 0.001923954 + +Inner cycle number 3: +Max det_pot = 0.00174545 + +Inner cycle number 4: +Max det_pot = 0.001582366 + +Inner cycle number 5: +Max det_pot = 0.001433546 + +Inner cycle number 6: +Max det_pot = 0.001297919 + +Inner cycle number 7: +Max det_pot = 0.001174459 + +Inner cycle number 8: +Max det_pot = 0.001062196 + +Inner cycle number 9: +Max det_pot = 0.0009602155 + +Inner cycle number 10: +Max det_pot = 0.0008676572 + +Inner cycle number 11: +Max det_pot = 0.0007837187 + +Inner cycle number 12: +Max det_pot = 0.0007076531 + +Inner cycle number 13: +Max det_pot = 0.0006387678 + +Inner cycle number 14: +Max det_pot = 0.0005764227 + +Inner cycle number 15: +Max det_pot = 0.0005200275 + +Inner cycle number 16: +Max det_pot = 0.0004690397 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008949906 +1 -0.0008929933 +2 -0.0009265263 +3 -0.0009413831 +4 -0.0009052713 +5 -0.0009276656 +6 -0.0009175234 +7 -0.0007906042 +8 -0.0007728896 +9 -0.0007016147 +10 -0.0003686197 +11 -0.0002728178 +12 -9.188416e-05 +13 0.0004269729 +14 0.0006111997 +15 0.0009467508 +16 0.001732019 +17 0.002130075 +18 0.002802811 +19 0.004182007 +20 0.00508814 +21 0.00647898 +22 0.009068598 +23 0.01098438 +24 0.01368526 +25 0.01820098 +26 0.0212742 +27 0.02521456 +28 0.0309987 +29 0.03148131 +30 0.03159461 +31 0.0306583 +32 0.008373607 +33 -0.01826547 +34 -0.05482128 +35 -0.2051392 +36 -0.4644375 +37 -0.2931506 +38 -0.1001948 +39 -0.07097392 +40 -0.04175302 +41 -0.01404033 +42 -0.006600175 +43 0.0008399776 +44 0.001086717 +45 0.002188684 +46 0.003290652 +47 0.001485355 +48 0.0003988947 +49 -0.0006875655 +50 -0.0007418808 +51 -0.001875801 +52 -0.003009721 +53 -0.001554383 +54 -0.002897296 +55 -0.004240209 +56 -0.002821588 +57 -0.005255245 +58 -0.007688902 +59 -0.006239919 +Maximum potential change = 0.001786344 +Maximum charge distribution change = 0.001548887 + +Current early stop count is: 0 + +Starting outer iteration number: 209 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998656 +2 3.998033 +3 0 +4 3.999031 +5 3.997597 +6 0 +7 3.999384 +8 3.996712 +9 0 +10 4.00046 +11 3.995012 +12 0 +13 4.000549 +14 3.992994 +15 0 +16 4.00035 +17 3.990322 +18 0 +19 4.000521 +20 3.986005 +21 0 +22 4.001468 +23 3.978497 +24 0 +25 4.002741 +26 3.966168 +27 0 +28 4.005911 +29 3.940201 +30 0 +31 4.010498 +32 3.844189 +33 0 +34 4.008121 +35 3.111249 +36 0 +37 33.32199 +38 14.78932 +39 28.74855 +40 0 +41 14.02256 +42 28.51687 +43 0 +44 13.80214 +45 28.42496 +46 0 +47 13.7864 +48 28.41172 +49 0 +50 13.81662 +51 28.4235 +52 0 +53 13.82515 +54 28.42389 +55 0 +56 13.83783 +57 28.43335 +58 0 +59 13.84469 +60 28.45277 + +Charge difference profile (A^-1): +1 0.0001919076 +2 0.0007659264 +3 0 +4 -0.0001739628 +5 0.001187491 +6 0 +7 -0.0005356128 +8 0.002086889 +9 0 +10 -0.00160266 +11 0.003772546 +12 0 +13 -0.001700717 +14 0.005804475 +15 0 +16 -0.00149282 +17 0.008462513 +18 0 +19 -0.001672767 +20 0.01279403 +21 0 +22 -0.002610846 +23 0.02028835 +24 0 +25 -0.003892716 +26 0.03263075 +27 0 +28 -0.007053625 +29 0.05858393 +30 0 +31 -0.0116494 +32 0.1546096 +33 0 +34 -0.009264359 +35 0.8875361 +36 0 +37 -4.899418 +38 -0.9730191 +39 -0.3231656 +40 0 +41 -0.21221 +42 -0.09430358 +43 0 +44 0.01416415 +45 0.0004308847 +46 0 +47 0.02394487 +48 0.01084954 +49 0 +50 -0.0003211313 +51 0.001885056 +52 0 +53 -0.01480322 +54 -0.001323503 +55 0 +56 -0.02153053 +57 -0.007963003 +58 0 +59 -0.03434411 +60 -0.03019874 + + +Inner cycle number 1: +Max det_pot = 0.006526112 + +Inner cycle number 2: +Max det_pot = 0.001917692 + +Inner cycle number 3: +Max det_pot = 0.001739723 + +Inner cycle number 4: +Max det_pot = 0.001577136 + +Inner cycle number 5: +Max det_pot = 0.001428778 + +Inner cycle number 6: +Max det_pot = 0.001293576 + +Inner cycle number 7: +Max det_pot = 0.001170508 + +Inner cycle number 8: +Max det_pot = 0.001058605 + +Inner cycle number 9: +Max det_pot = 0.0009569551 + +Inner cycle number 10: +Max det_pot = 0.0008646993 + +Inner cycle number 11: +Max det_pot = 0.0007810373 + +Inner cycle number 12: +Max det_pot = 0.0007052241 + +Inner cycle number 13: +Max det_pot = 0.0006365688 + +Inner cycle number 14: +Max det_pot = 0.0005744331 + +Inner cycle number 15: +Max det_pot = 0.0005182283 + +Inner cycle number 16: +Max det_pot = 0.0004674134 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008935489 +1 -0.0008910851 +2 -0.0009247421 +3 -0.0009394036 +4 -0.0009024534 +5 -0.0009245875 +6 -0.0009139073 +7 -0.0007859189 +8 -0.0007678547 +9 -0.0006959733 +10 -0.0003618386 +11 -0.0002648173 +12 -8.241392e-05 +13 0.0004387803 +14 0.0006254437 +15 0.0009639413 +16 0.001753741 +17 0.002155934 +18 0.002833737 +19 0.004219979 +20 0.00513365 +21 0.006532633 +22 0.009132235 +23 0.01105767 +24 0.01376633 +25 0.01828666 +26 0.02135369 +27 0.02527784 +28 0.0310293 +29 0.03144119 +30 0.03146339 +31 0.03040343 +32 0.007939093 +33 -0.0188985 +34 -0.05567398 +35 -0.2062667 +36 -0.4660393 +37 -0.2942804 +38 -0.1008587 +39 -0.0714511 +40 -0.04204353 +41 -0.01415792 +42 -0.00666991 +43 0.0008180987 +44 0.001089297 +45 0.002197785 +46 0.003306273 +47 0.001494428 +48 0.0004061393 +49 -0.0006821496 +50 -0.0007435963 +51 -0.001879248 +52 -0.0030149 +53 -0.001562939 +54 -0.002908172 +55 -0.004253404 +56 -0.002837377 +57 -0.005275138 +58 -0.007712898 +59 -0.00626752 +Maximum potential change = 0.001780379 +Maximum charge distribution change = 0.005461465 + +Current early stop count is: 0 + +Starting outer iteration number: 210 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998641 +2 3.998123 +3 0 +4 3.999015 +5 3.997723 +6 0 +7 3.999368 +8 3.996869 +9 0 +10 4.000445 +11 3.995163 +12 0 +13 4.000535 +14 3.993159 +15 0 +16 4.000337 +17 3.990523 +18 0 +19 4.000511 +20 3.986258 +21 0 +22 4.001466 +23 3.978751 +24 0 +25 4.002755 +26 3.966504 +27 0 +28 4.005945 +29 3.940546 +30 0 +31 4.010534 +32 3.844546 +33 0 +34 4.008113 +35 3.111285 +36 0 +37 33.3201 +38 14.7873 +39 28.74836 +40 0 +41 14.02297 +42 28.5171 +43 0 +44 13.80203 +45 28.42493 +46 0 +47 13.78623 +48 28.41167 +49 0 +50 13.81646 +51 28.42345 +52 0 +53 13.82509 +54 28.42387 +55 0 +56 13.83778 +57 28.43333 +58 0 +59 13.84465 +60 28.45274 + +Charge difference profile (A^-1): +1 0.000207689 +2 0.0006752379 +3 0 +4 -0.0001579651 +5 0.001061675 +6 0 +7 -0.0005198781 +8 0.001929212 +9 0 +10 -0.001587502 +11 0.00362163 +12 0 +13 -0.001686174 +14 0.005640053 +15 0 +16 -0.001479569 +17 0.008262207 +18 0 +19 -0.001662831 +20 0.01254034 +21 0 +22 -0.00260891 +23 0.02003385 +24 0 +25 -0.003906797 +26 0.0322946 +27 0 +28 -0.007088238 +29 0.0582384 +30 0 +31 -0.01168528 +32 0.1542526 +33 0 +34 -0.00925566 +35 0.8875002 +36 0 +37 -4.897534 +38 -0.9709947 +39 -0.3229697 +40 0 +41 -0.2126202 +42 -0.09453434 +43 0 +44 0.0142665 +45 0.0004598029 +46 0 +47 0.02411445 +48 0.01089826 +49 0 +50 -0.0001592483 +51 0.00193882 +52 0 +53 -0.0147456 +54 -0.001297089 +55 0 +56 -0.02147403 +57 -0.007942477 +58 0 +59 -0.034299 +60 -0.03016923 + + +Inner cycle number 1: +Max det_pot = 0.006539238 + +Inner cycle number 2: +Max det_pot = 0.001913376 + +Inner cycle number 3: +Max det_pot = 0.001735777 + +Inner cycle number 4: +Max det_pot = 0.001573533 + +Inner cycle number 5: +Max det_pot = 0.001425492 + +Inner cycle number 6: +Max det_pot = 0.001290583 + +Inner cycle number 7: +Max det_pot = 0.001167786 + +Inner cycle number 8: +Max det_pot = 0.001056132 + +Inner cycle number 9: +Max det_pot = 0.000954709 + +Inner cycle number 10: +Max det_pot = 0.0008626617 + +Inner cycle number 11: +Max det_pot = 0.0007791902 + +Inner cycle number 12: +Max det_pot = 0.0007035509 + +Inner cycle number 13: +Max det_pot = 0.0006350541 + +Inner cycle number 14: +Max det_pot = 0.0005730626 + +Inner cycle number 15: +Max det_pot = 0.000516989 + +Inner cycle number 16: +Max det_pot = 0.0004662932 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008920479 +1 -0.0008896105 +2 -0.0009229699 +3 -0.0009373615 +4 -0.0009002221 +5 -0.0009215418 +6 -0.0009102476 +7 -0.0007819671 +8 -0.0007628683 +9 -0.0006902875 +10 -0.0003557268 +11 -0.0002568584 +12 -7.288999e-05 +13 0.0004498607 +14 0.000639661 +15 0.000981202 +16 0.001774557 +17 0.002181777 +18 0.002864722 +19 0.004256847 +20 0.005179092 +21 0.006586292 +22 0.009194718 +23 0.01113067 +24 0.01384701 +25 0.01837034 +26 0.02143209 +27 0.02533981 +28 0.03105663 +29 0.03139897 +30 0.03132993 +31 0.03014436 +32 0.007502571 +33 -0.01953291 +34 -0.05652922 +35 -0.2073946 +36 -0.4676375 +37 -0.2954081 +38 -0.1015232 +39 -0.07192897 +40 -0.0423347 +41 -0.01427601 +42 -0.006739925 +43 0.0007961634 +44 0.001091835 +45 0.00220692 +46 0.003322006 +47 0.001503541 +48 0.0004134859 +49 -0.0006765694 +50 -0.0007452647 +51 -0.001882639 +52 -0.003020013 +53 -0.001571476 +54 -0.002919001 +55 -0.004266526 +56 -0.002853158 +57 -0.005294994 +58 -0.007736829 +59 -0.006295083 +Maximum potential change = 0.001776269 +Maximum charge distribution change = 0.002249305 + +Current early stop count is: 0 + +Starting outer iteration number: 211 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998636 +2 3.998333 +3 0 +4 3.999011 +5 3.998031 +6 0 +7 3.999364 +8 3.997277 +9 0 +10 4.000441 +11 3.995558 +12 0 +13 4.000532 +14 3.993588 +15 0 +16 4.000336 +17 3.991053 +18 0 +19 4.000514 +20 3.98696 +21 0 +22 4.001477 +23 3.979458 +24 0 +25 4.002782 +26 3.967465 +27 0 +28 4.005993 +29 3.94155 +30 0 +31 4.010583 +32 3.845737 +33 0 +34 4.008117 +35 3.112037 +36 0 +37 33.3191 +38 14.78607 +39 28.74851 +40 0 +41 14.02343 +42 28.51737 +43 0 +44 13.80207 +45 28.42496 +46 0 +47 13.78615 +48 28.41165 +49 0 +50 13.81636 +51 28.42342 +52 0 +53 13.82505 +54 28.42385 +55 0 +56 13.83773 +57 28.43332 +58 0 +59 13.84461 +60 28.45271 + +Charge difference profile (A^-1): +1 0.0002123413 +2 0.0004655799 +3 0 +4 -0.0001535717 +5 0.0007534222 +6 0 +7 -0.0005159913 +8 0.001521447 +9 0 +10 -0.001584063 +11 0.003226468 +12 0 +13 -0.001683578 +14 0.005211033 +15 0 +16 -0.001478673 +17 0.007732287 +18 0 +19 -0.001665514 +20 0.0118389 +21 0 +22 -0.002619562 +23 0.01932641 +24 0 +25 -0.003933669 +26 0.0313333 +27 0 +28 -0.00713584 +29 0.05723442 +30 0 +31 -0.01173431 +32 0.1530619 +33 0 +34 -0.009259997 +35 0.8867474 +36 0 +37 -4.896534 +38 -0.9697692 +39 -0.3231177 +40 0 +41 -0.2130843 +42 -0.09480492 +43 0 +44 0.01422896 +45 0.0004331525 +46 0 +47 0.02419473 +48 0.01092004 +49 0 +50 -6.230344e-05 +51 0.001972296 +52 0 +53 -0.01470154 +54 -0.001279185 +55 0 +56 -0.0214321 +57 -0.007928086 +58 0 +59 -0.03426165 +60 -0.03014399 + + +Inner cycle number 1: +Max det_pot = 0.00655663 + +Inner cycle number 2: +Max det_pot = 0.001909652 + +Inner cycle number 3: +Max det_pot = 0.001732372 + +Inner cycle number 4: +Max det_pot = 0.001570424 + +Inner cycle number 5: +Max det_pot = 0.001422657 + +Inner cycle number 6: +Max det_pot = 0.001288002 + +Inner cycle number 7: +Max det_pot = 0.001165437 + +Inner cycle number 8: +Max det_pot = 0.001053998 + +Inner cycle number 9: +Max det_pot = 0.0009527714 + +Inner cycle number 10: +Max det_pot = 0.000860904 + +Inner cycle number 11: +Max det_pot = 0.000777597 + +Inner cycle number 12: +Max det_pot = 0.0007021077 + +Inner cycle number 13: +Max det_pot = 0.0006337477 + +Inner cycle number 14: +Max det_pot = 0.0005718806 + +Inner cycle number 15: +Max det_pot = 0.0005159201 + +Inner cycle number 16: +Max det_pot = 0.0004653271 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008906553 +1 -0.0008890536 +2 -0.0009213012 +3 -0.0009354062 +4 -0.0008993344 +5 -0.0009186603 +6 -0.0009067239 +7 -0.0007798012 +8 -0.0007580996 +9 -0.0006847365 +10 -0.0003513186 +11 -0.0002491055 +12 -6.350083e-05 +13 0.0004590942 +14 0.0006536695 +15 0.0009983141 +16 0.001793072 +17 0.002207373 +18 0.002895501 +19 0.00429069 +20 0.00522417 +21 0.00663968 +22 0.009254089 +23 0.01120304 +24 0.01392695 +25 0.0184493 +26 0.02150898 +27 0.0254001 +28 0.03107784 +29 0.03135423 +30 0.03119377 +31 0.02987746 +32 0.007063572 +33 -0.02016916 +34 -0.05739095 +35 -0.2085255 +36 -0.4692326 +37 -0.2965344 +38 -0.1021887 +39 -0.07240762 +40 -0.04262655 +41 -0.01439463 +42 -0.006810304 +43 0.0007740229 +44 0.001094302 +45 0.00221603 +46 0.003337759 +47 0.00151268 +48 0.0004208897 +49 -0.0006709006 +50 -0.0007468973 +51 -0.001885988 +52 -0.003025078 +53 -0.001579998 +54 -0.002929797 +55 -0.004279596 +56 -0.002868934 +57 -0.005314821 +58 -0.007760709 +59 -0.00632261 +Maximum potential change = 0.001772724 +Maximum charge distribution change = 0.001361629 + +Current early stop count is: 0 + +Starting outer iteration number: 212 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998635 +2 4.000423 +3 0 +4 3.999011 +5 4.00141 +6 0 +7 3.999365 +8 4.002087 +9 0 +10 4.000442 +11 4.000368 +12 0 +13 4.000534 +14 3.998752 +15 0 +16 4.00034 +17 3.997402 +18 0 +19 4.000522 +20 3.995941 +21 0 +22 4.001493 +23 3.988724 +24 0 +25 4.002815 +26 3.980579 +27 0 +28 4.006047 +29 3.954733 +30 0 +31 4.010639 +32 3.86262 +33 0 +34 4.008128 +35 3.126465 +36 0 +37 33.31849 +38 14.78521 +39 28.7488 +40 0 +41 14.02392 +42 28.51766 +43 0 +44 13.80217 +45 28.42501 +46 0 +47 13.7861 +48 28.41164 +49 0 +50 13.8163 +51 28.42339 +52 0 +53 13.82501 +54 28.42384 +55 0 +56 13.8377 +57 28.43331 +58 0 +59 13.84458 +60 28.45269 + +Charge difference profile (A^-1): +1 0.0002133793 +2 -0.001624475 +3 0 +4 -0.0001533912 +5 -0.002625493 +6 0 +7 -0.0005166831 +8 -0.003287937 +9 0 +10 -0.001585023 +11 -0.001583179 +12 0 +13 -0.001685615 +14 4.650174e-05 +15 0 +16 -0.001483007 +17 0.001382407 +18 0 +19 -0.001673752 +20 0.002857456 +21 0 +22 -0.002635921 +23 0.01006108 +24 0 +25 -0.003966497 +26 0.01821995 +27 0 +28 -0.007190272 +29 0.04405232 +30 0 +31 -0.01179031 +32 0.1361785 +33 0 +34 -0.009270974 +35 0.8723197 +36 0 +37 -4.895923 +38 -0.9689122 +39 -0.3234141 +40 0 +41 -0.2135742 +42 -0.09509027 +43 0 +44 0.01412663 +45 0.0003798048 +46 0 +47 0.02424438 +48 0.01093119 +49 0 +50 1.682842e-07 +51 0.001993785 +52 0 +53 -0.01466397 +54 -0.00126563 +55 0 +56 -0.02140252 +57 -0.007918378 +58 0 +59 -0.03422855 +60 -0.03012142 + + +Inner cycle number 1: +Max det_pot = 0.006628378 + +Inner cycle number 2: +Max det_pot = 0.001906427 + +Inner cycle number 3: +Max det_pot = 0.001729424 + +Inner cycle number 4: +Max det_pot = 0.001567734 + +Inner cycle number 5: +Max det_pot = 0.001420205 + +Inner cycle number 6: +Max det_pot = 0.00128577 + +Inner cycle number 7: +Max det_pot = 0.001163408 + +Inner cycle number 8: +Max det_pot = 0.001052154 + +Inner cycle number 9: +Max det_pot = 0.000951098 + +Inner cycle number 10: +Max det_pot = 0.0008593864 + +Inner cycle number 11: +Max det_pot = 0.0007762217 + +Inner cycle number 12: +Max det_pot = 0.0007008622 + +Inner cycle number 13: +Max det_pot = 0.0006326204 + +Inner cycle number 14: +Max det_pot = 0.0005708609 + +Inner cycle number 15: +Max det_pot = 0.0005149982 + +Inner cycle number 16: +Max det_pot = 0.0004644939 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008906213 +1 -0.0008980357 +2 -0.0009207819 +3 -0.0009346447 +4 -0.0009138282 +5 -0.0009176084 +6 -0.0009049246 +7 -0.000799555 +8 -0.0007558494 +9 -0.0006809633 +10 -0.0003688218 +11 -0.0002438789 +12 -5.599724e-05 +13 0.0004448013 +14 0.0006649395 +15 0.001013153 +16 0.001782639 +17 0.002229549 +18 0.002923106 +19 0.004283566 +20 0.005264483 +21 0.00668964 +22 0.009271072 +23 0.01127007 +24 0.01400181 +25 0.0184677 +26 0.02157785 +27 0.0254542 +28 0.03103683 +29 0.0313005 +30 0.03104916 +31 0.02952947 +32 0.006615 +33 -0.02081368 +34 -0.05833919 +35 -0.2097101 +36 -0.470825 +37 -0.2976598 +38 -0.1028551 +39 -0.07288712 +40 -0.04291914 +41 -0.01451378 +42 -0.006881089 +43 0.0007516019 +44 0.001096682 +45 0.00222509 +46 0.003353498 +47 0.001521839 +48 0.0004283268 +49 -0.0006651849 +50 -0.0007485013 +51 -0.001889303 +52 -0.003030105 +53 -0.001588509 +54 -0.00294057 +55 -0.004292631 +56 -0.002884707 +57 -0.005334625 +58 -0.007784543 +59 -0.006350102 +Maximum potential change = 0.001769659 +Maximum charge distribution change = 0.01875932 + +Current early stop count is: 0 + +Starting outer iteration number: 213 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998639 +2 4.00023 +3 0 +4 3.999018 +5 4.000881 +6 0 +7 3.999376 +8 4.001077 +9 0 +10 4.000455 +11 3.999187 +12 0 +13 4.000549 +14 3.997566 +15 0 +16 4.000359 +17 3.996072 +18 0 +19 4.000549 +20 3.993551 +21 0 +22 4.001531 +23 3.985993 +24 0 +25 4.002873 +26 3.976266 +27 0 +28 4.00613 +29 3.950957 +30 0 +31 4.010725 +32 3.857286 +33 0 +34 4.008171 +35 3.121525 +36 0 +37 33.31774 +38 14.78422 +39 28.74905 +40 0 +41 14.02439 +42 28.51794 +43 0 +44 13.80226 +45 28.42506 +46 0 +47 13.78605 +48 28.41163 +49 0 +50 13.81623 +51 28.42337 +52 0 +53 13.82497 +54 28.42382 +55 0 +56 13.83767 +57 28.4333 +58 0 +59 13.84454 +60 28.45267 + +Charge difference profile (A^-1): +1 0.0002092353 +2 -0.001431683 +3 0 +4 -0.0001611115 +5 -0.002096089 +6 0 +7 -0.00052752 +8 -0.002278509 +9 0 +10 -0.001598269 +11 -0.0004020992 +12 0 +13 -0.001700957 +14 0.001232497 +15 0 +16 -0.001502197 +17 0.002712608 +18 0 +19 -0.001700282 +20 0.005248051 +21 0 +22 -0.002674128 +23 0.01279162 +24 0 +25 -0.004024885 +26 0.02253226 +27 0 +28 -0.007272767 +29 0.04782834 +30 0 +31 -0.011877 +32 0.1415131 +33 0 +34 -0.009314154 +35 0.8772603 +36 0 +37 -4.895166 +38 -0.9679148 +39 -0.3236599 +40 0 +41 -0.2140475 +42 -0.09537267 +43 0 +44 0.01403867 +45 0.0003333446 +46 0 +47 0.02429282 +48 0.01094315 +49 0 +50 7.002957e-05 +51 0.002019063 +52 0 +53 -0.01462681 +54 -0.001251703 +55 0 +56 -0.02136946 +57 -0.007907161 +58 0 +59 -0.03419567 +60 -0.03009878 + + +Inner cycle number 1: +Max det_pot = 0.006665464 + +Inner cycle number 2: +Max det_pot = 0.001902968 + +Inner cycle number 3: +Max det_pot = 0.00172626 + +Inner cycle number 4: +Max det_pot = 0.001564844 + +Inner cycle number 5: +Max det_pot = 0.001417571 + +Inner cycle number 6: +Max det_pot = 0.00128337 + +Inner cycle number 7: +Max det_pot = 0.001161224 + +Inner cycle number 8: +Max det_pot = 0.001050169 + +Inner cycle number 9: +Max det_pot = 0.0009492962 + +Inner cycle number 10: +Max det_pot = 0.0008577518 + +Inner cycle number 11: +Max det_pot = 0.0007747399 + +Inner cycle number 12: +Max det_pot = 0.0006995199 + +Inner cycle number 13: +Max det_pot = 0.0006314052 + +Inner cycle number 14: +Max det_pot = 0.0005697613 + +Inner cycle number 15: +Max det_pot = 0.0005140038 + +Inner cycle number 16: +Max det_pot = 0.0004635951 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008911592 +1 -0.0009044925 +2 -0.0009207451 +3 -0.0009343832 +4 -0.000923177 +5 -0.0009171978 +6 -0.0009037649 +7 -0.0008108107 +8 -0.000754319 +9 -0.0006778196 +10 -0.0003770169 +11 -0.0002392949 +12 -4.916931e-05 +13 0.0004401298 +14 0.0006754696 +15 0.001027161 +16 0.001783434 +17 0.002250756 +18 0.002949738 +19 0.004294702 +20 0.005303765 +21 0.006738557 +22 0.009308034 +23 0.01133588 +24 0.01407512 +25 0.01851601 +26 0.02164469 +27 0.02550553 +28 0.03102226 +29 0.03124315 +30 0.03090073 +31 0.02921806 +32 0.006161828 +33 -0.02146136 +34 -0.05924579 +35 -0.2108673 +36 -0.4724144 +37 -0.298784 +38 -0.1035224 +39 -0.07336742 +40 -0.04321241 +41 -0.01463346 +42 -0.006952262 +43 0.0007289318 +44 0.001098983 +45 0.002234105 +46 0.003369228 +47 0.001531018 +48 0.0004358058 +49 -0.0006594066 +50 -0.000750073 +51 -0.001892582 +52 -0.003035092 +53 -0.001597007 +54 -0.002951315 +55 -0.004305624 +56 -0.002900476 +57 -0.005354404 +58 -0.007808331 +59 -0.006377559 +Maximum potential change = 0.001766363 +Maximum charge distribution change = 0.005927267 + +Current early stop count is: 0 + +Starting outer iteration number: 214 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998642 +2 4.000822 +3 0 +4 3.999024 +5 4.001568 +6 0 +7 3.999384 +8 4.001755 +9 0 +10 4.000465 +11 3.999696 +12 0 +13 4.000561 +14 3.998187 +15 0 +16 4.000374 +17 3.996931 +18 0 +19 4.00057 +20 3.99422 +21 0 +22 4.001563 +23 3.986422 +24 0 +25 4.002923 +26 3.976381 +27 0 +28 4.006203 +29 3.951594 +30 0 +31 4.010801 +32 3.857596 +33 0 +34 4.008203 +35 3.121541 +36 0 +37 33.31707 +38 14.7833 +39 28.74932 +40 0 +41 14.02487 +42 28.51823 +43 0 +44 13.80236 +45 28.42511 +46 0 +47 13.78601 +48 28.41162 +49 0 +50 13.81617 +51 28.42335 +52 0 +53 13.82494 +54 28.42381 +55 0 +56 13.83764 +57 28.43329 +58 0 +59 13.84451 +60 28.45265 + +Charge difference profile (A^-1): +1 0.0002064403 +2 -0.002023672 +3 0 +4 -0.0001670161 +5 -0.002783468 +6 0 +7 -0.0005357561 +8 -0.002956631 +9 0 +10 -0.001608147 +11 -0.00091128 +12 0 +13 -0.001712594 +14 0.0006111763 +15 0 +16 -0.001517293 +17 0.00185402 +18 0 +19 -0.001721424 +20 0.004578448 +21 0 +22 -0.002705436 +23 0.0123627 +24 0 +25 -0.004074516 +26 0.0224181 +27 0 +28 -0.00734549 +29 0.04719127 +30 0 +31 -0.01195268 +32 0.1412028 +33 0 +34 -0.009345892 +35 0.8772441 +36 0 +37 -4.894499 +38 -0.9670021 +39 -0.3239356 +40 0 +41 -0.2145264 +42 -0.09565791 +43 0 +44 0.01393661 +45 0.0002809884 +46 0 +47 0.02433473 +48 0.01095298 +49 0 +50 0.000132547 +51 0.002041846 +52 0 +53 -0.01459101 +54 -0.001238521 +55 0 +56 -0.02133867 +57 -0.007896749 +58 0 +59 -0.03416354 +60 -0.03007645 + + +Inner cycle number 1: +Max det_pot = 0.00670427 + +Inner cycle number 2: +Max det_pot = 0.001899597 + +Inner cycle number 3: +Max det_pot = 0.001723177 + +Inner cycle number 4: +Max det_pot = 0.00156203 + +Inner cycle number 5: +Max det_pot = 0.001415005 + +Inner cycle number 6: +Max det_pot = 0.001281033 + +Inner cycle number 7: +Max det_pot = 0.001159099 + +Inner cycle number 8: +Max det_pot = 0.001048238 + +Inner cycle number 9: +Max det_pot = 0.0009475427 + +Inner cycle number 10: +Max det_pot = 0.0008561612 + +Inner cycle number 11: +Max det_pot = 0.0007732981 + +Inner cycle number 12: +Max det_pot = 0.0006982139 + +Inner cycle number 13: +Max det_pot = 0.0006302229 + +Inner cycle number 14: +Max det_pot = 0.0005686917 + +Inner cycle number 15: +Max det_pot = 0.0005130366 + +Inner cycle number 16: +Max det_pot = 0.0004627209 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008926142 +1 -0.0009133452 +2 -0.0009214922 +3 -0.0009348804 +4 -0.0009352389 +5 -0.0009178242 +6 -0.000903557 +7 -0.0008247418 +8 -0.0007539744 +9 -0.000675593 +10 -0.0003872284 +11 -0.0002357943 +12 -4.332597e-05 +13 0.0004330165 +14 0.0006847582 +15 0.001039949 +16 0.001780879 +17 0.002270367 +18 0.002974935 +19 0.004303245 +20 0.005341261 +21 0.006785996 +22 0.009343221 +23 0.0113997 +24 0.01414635 +25 0.01856329 +26 0.02170854 +27 0.0255535 +28 0.03100352 +29 0.0311813 +30 0.03074776 +31 0.02890307 +32 0.005703874 +33 -0.02211297 +34 -0.06015443 +35 -0.2120247 +36 -0.4740009 +37 -0.2999071 +38 -0.1041907 +39 -0.07384854 +40 -0.0435064 +41 -0.01475366 +42 -0.007023836 +43 0.0007059896 +44 0.001101198 +45 0.002243067 +46 0.003384937 +47 0.001540218 +48 0.0004433198 +49 -0.0006535779 +50 -0.0007516144 +51 -0.001895828 +52 -0.003040041 +53 -0.001605492 +54 -0.002962036 +55 -0.00431858 +56 -0.002916241 +57 -0.005374158 +58 -0.007832075 +59 -0.006404981 +Maximum potential change = 0.001763155 +Maximum charge distribution change = 0.001014169 + +Current early stop count is: 0 + +Starting outer iteration number: 215 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998647 +2 4.000271 +3 0 +4 3.999032 +5 4.000691 +6 0 +7 3.999394 +8 4.000547 +9 0 +10 4.000477 +11 3.998547 +12 0 +13 4.000574 +14 3.996918 +15 0 +16 4.000391 +17 3.995298 +18 0 +19 4.000592 +20 3.992045 +21 0 +22 4.001594 +23 3.984277 +24 0 +25 4.002972 +26 3.973464 +27 0 +28 4.006274 +29 3.948465 +30 0 +31 4.010875 +32 3.853629 +33 0 +34 4.008233 +35 3.117795 +36 0 +37 33.31627 +38 14.78227 +39 28.74954 +40 0 +41 14.02535 +42 28.51851 +43 0 +44 13.80245 +45 28.42515 +46 0 +47 13.78597 +48 28.41161 +49 0 +50 13.8161 +51 28.42332 +52 0 +53 13.8249 +54 28.4238 +55 0 +56 13.83761 +57 28.43327 +58 0 +59 13.84448 +60 28.45262 + +Charge difference profile (A^-1): +1 0.0002012243 +2 -0.001472272 +3 0 +4 -0.0001752752 +5 -0.001905794 +6 0 +7 -0.0005460285 +8 -0.001748545 +9 0 +10 -0.001619983 +11 0.000237647 +12 0 +13 -0.001725937 +14 0.001880222 +15 0 +16 -0.001533816 +17 0.003486566 +18 0 +19 -0.001743461 +20 0.006753438 +21 0 +22 -0.00273713 +23 0.01450823 +24 0 +25 -0.004123564 +26 0.0253345 +27 0 +28 -0.007416983 +29 0.05031943 +30 0 +31 -0.01202652 +32 0.1451695 +33 0 +34 -0.009375757 +35 0.88099 +36 0 +37 -4.893703 +38 -0.9659726 +39 -0.3241532 +40 0 +41 -0.2150009 +42 -0.09593955 +43 0 +44 0.01385136 +45 0.0002362087 +46 0 +47 0.02437933 +48 0.01096415 +49 0 +50 0.0002002429 +51 0.002067202 +52 0 +53 -0.01455498 +54 -0.001225275 +55 0 +56 -0.02130773 +57 -0.00788611 +58 0 +59 -0.03413173 +60 -0.03005463 + + +Inner cycle number 1: +Max det_pot = 0.006726635 + +Inner cycle number 2: +Max det_pot = 0.001896092 + +Inner cycle number 3: +Max det_pot = 0.001719972 + +Inner cycle number 4: +Max det_pot = 0.001559104 + +Inner cycle number 5: +Max det_pot = 0.001412336 + +Inner cycle number 6: +Max det_pot = 0.001278603 + +Inner cycle number 7: +Max det_pot = 0.001156888 + +Inner cycle number 8: +Max det_pot = 0.001046229 + +Inner cycle number 9: +Max det_pot = 0.0009457185 + +Inner cycle number 10: +Max det_pot = 0.0008545063 + +Inner cycle number 11: +Max det_pot = 0.000771798 + +Inner cycle number 12: +Max det_pot = 0.000696855 + +Inner cycle number 13: +Max det_pot = 0.0006289928 + +Inner cycle number 14: +Max det_pot = 0.0005675787 + +Inner cycle number 15: +Max det_pot = 0.0005120301 + +Inner cycle number 16: +Max det_pot = 0.0004618112 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008943702 +1 -0.0009188108 +2 -0.0009225101 +3 -0.0009356733 +4 -0.0009420764 +5 -0.0009187449 +6 -0.0009036963 +7 -0.0008317229 +8 -0.0007538836 +9 -0.0006737151 +10 -0.0003909266 +11 -0.0002325163 +12 -3.783544e-05 +13 0.0004331453 +14 0.0006937806 +15 0.001052332 +16 0.001787662 +17 0.002289655 +18 0.00299971 +19 0.004323857 +20 0.005378532 +21 0.006832945 +22 0.009390035 +23 0.01146307 +24 0.01421677 +25 0.01862554 +26 0.02177133 +27 0.02559957 +28 0.03100021 +29 0.03111707 +30 0.03059203 +31 0.02860724 +32 0.00524337 +33 -0.02276653 +34 -0.06103995 +35 -0.2131663 +36 -0.4755844 +37 -0.3010289 +38 -0.1048598 +39 -0.07433044 +40 -0.04380108 +41 -0.0148744 +42 -0.007095797 +43 0.0006828027 +44 0.001103333 +45 0.002251982 +46 0.003400632 +47 0.001549437 +48 0.0004508736 +49 -0.0006476902 +50 -0.0007531234 +51 -0.001899038 +52 -0.003044953 +53 -0.001613966 +54 -0.002972732 +55 -0.004331498 +56 -0.002932003 +57 -0.005393889 +58 -0.007855775 +59 -0.006432369 +Maximum potential change = 0.001759818 +Maximum charge distribution change = 0.004407395 + +Current early stop count is: 0 + +Starting outer iteration number: 216 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99865 +2 4.000423 +3 0 +4 3.999037 +5 4.000808 +6 0 +7 3.9994 +8 4.000596 +9 0 +10 4.000484 +11 3.998566 +12 0 +13 4.000583 +14 3.996943 +15 0 +16 4.000402 +17 3.995305 +18 0 +19 4.000607 +20 3.9919 +21 0 +22 4.001618 +23 3.984083 +24 0 +25 4.003012 +26 3.973044 +27 0 +28 4.006336 +29 3.948116 +30 0 +31 4.010938 +32 3.852995 +33 0 +34 4.008252 +35 3.116988 +36 0 +37 33.31556 +38 14.78132 +39 28.74979 +40 0 +41 14.02583 +42 28.51879 +43 0 +44 13.80255 +45 28.4252 +46 0 +47 13.78593 +48 28.4116 +49 0 +50 13.81604 +51 28.4233 +52 0 +53 13.82487 +54 28.42378 +55 0 +56 13.83758 +57 28.43326 +58 0 +59 13.84445 +60 28.4526 + +Charge difference profile (A^-1): +1 0.0001985961 +2 -0.001624283 +3 0 +4 -0.0001800825 +5 -0.002023345 +6 0 +7 -0.0005520881 +8 -0.001797594 +9 0 +10 -0.001627055 +11 0.0002186382 +12 0 +13 -0.001734245 +14 0.00185569 +15 0 +16 -0.001544709 +17 0.003479437 +18 0 +19 -0.001758867 +20 0.006898653 +21 0 +22 -0.002761324 +23 0.01470144 +24 0 +25 -0.004164114 +26 0.02575494 +27 0 +28 -0.007478784 +29 0.05066934 +30 0 +31 -0.01208952 +32 0.1458034 +33 0 +34 -0.009394601 +35 0.881797 +36 0 +37 -4.892986 +38 -0.9650179 +39 -0.3243997 +40 0 +41 -0.2154776 +42 -0.09622342 +43 0 +44 0.01375363 +45 0.0001859861 +46 0 +47 0.02441973 +48 0.01097375 +49 0 +50 0.0002622912 +51 0.002090429 +52 0 +53 -0.01451981 +54 -0.001212496 +55 0 +56 -0.02127832 +57 -0.007876012 +58 0 +59 -0.03410031 +60 -0.03003293 + + +Inner cycle number 1: +Max det_pot = 0.006748007 + +Inner cycle number 2: +Max det_pot = 0.001892655 + +Inner cycle number 3: +Max det_pot = 0.001716829 + +Inner cycle number 4: +Max det_pot = 0.001556234 + +Inner cycle number 5: +Max det_pot = 0.00140972 + +Inner cycle number 6: +Max det_pot = 0.001276221 + +Inner cycle number 7: +Max det_pot = 0.001154721 + +Inner cycle number 8: +Max det_pot = 0.00104426 + +Inner cycle number 9: +Max det_pot = 0.0009439308 + +Inner cycle number 10: +Max det_pot = 0.0008528847 + +Inner cycle number 11: +Max det_pot = 0.0007703281 + +Inner cycle number 12: +Max det_pot = 0.0006955236 + +Inner cycle number 13: +Max det_pot = 0.0006277875 + +Inner cycle number 14: +Max det_pot = 0.0005664883 + +Inner cycle number 15: +Max det_pot = 0.0005110441 + +Inner cycle number 16: +Max det_pot = 0.0004609199 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008965931 +1 -0.000924947 +2 -0.0009239492 +3 -0.0009368656 +4 -0.000949423 +5 -0.0009201442 +6 -0.000904296 +7 -0.0008389751 +8 -0.0007542567 +9 -0.0006722806 +10 -0.0003947823 +11 -0.0002296551 +12 -3.2802e-05 +13 0.0004331 +14 0.0007023183 +15 0.001064174 +16 0.001794328 +17 0.002308352 +18 0.003023919 +19 0.004344912 +20 0.005415265 +21 0.006879285 +22 0.009437345 +23 0.01152568 +24 0.01428623 +25 0.0186886 +26 0.02183269 +27 0.02564359 +28 0.03099634 +29 0.03105019 +30 0.03043335 +31 0.02831121 +32 0.004780394 +33 -0.02342221 +34 -0.06192357 +35 -0.2143057 +36 -0.477165 +37 -0.3021497 +38 -0.1055298 +39 -0.07481314 +40 -0.04409647 +41 -0.01499566 +42 -0.007168154 +43 0.0006593503 +44 0.001105384 +45 0.002260844 +46 0.003416305 +47 0.001558677 +48 0.0004584618 +49 -0.0006417529 +50 -0.0007546017 +51 -0.001902215 +52 -0.003049829 +53 -0.001622427 +54 -0.002983404 +55 -0.004344381 +56 -0.002947761 +57 -0.005413596 +58 -0.007879432 +59 -0.006459722 +Maximum potential change = 0.001756546 +Maximum charge distribution change = 0.001060752 + +Current early stop count is: 0 + +Starting outer iteration number: 217 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998653 +2 4.001261 +3 0 +4 3.999042 +5 4.00191 +6 0 +7 3.999406 +8 4.001902 +9 0 +10 4.000491 +11 3.999747 +12 0 +13 4.000591 +14 3.99826 +15 0 +16 4.000412 +17 3.996969 +18 0 +19 4.000622 +20 3.993812 +21 0 +22 4.001642 +23 3.985863 +24 0 +25 4.003052 +26 3.975157 +27 0 +28 4.006396 +29 3.950616 +30 0 +31 4.010999 +32 3.855789 +33 0 +34 4.008268 +35 3.119183 +36 0 +37 33.31494 +38 14.78046 +39 28.75007 +40 0 +41 14.0263 +42 28.51908 +43 0 +44 13.80266 +45 28.42526 +46 0 +47 13.78589 +48 28.41159 +49 0 +50 13.81599 +51 28.42328 +52 0 +53 13.82483 +54 28.42377 +55 0 +56 13.83755 +57 28.43326 +58 0 +59 13.84442 +60 28.45258 + +Charge difference profile (A^-1): +1 0.0001957849 +2 -0.002462171 +3 0 +4 -0.0001850354 +5 -0.003125617 +6 0 +7 -0.0005580974 +8 -0.003103032 +9 0 +10 -0.001633829 +11 -0.0009622403 +12 0 +13 -0.001742214 +14 0.0005388773 +15 0 +16 -0.001555181 +17 0.001816105 +18 0 +19 -0.001773554 +20 0.004986701 +21 0 +22 -0.002784456 +23 0.01292226 +24 0 +25 -0.004203234 +26 0.02364173 +27 0 +28 -0.007538775 +29 0.04816895 +30 0 +31 -0.01215025 +32 0.1430093 +33 0 +34 -0.009411009 +35 0.8796018 +36 0 +37 -4.89237 +38 -0.9641569 +39 -0.324684 +40 0 +41 -0.2159568 +42 -0.09651021 +43 0 +44 0.01363943 +45 0.00012854 +46 0 +47 0.02445524 +48 0.01098112 +49 0 +50 0.0003158926 +51 0.002110366 +52 0 +53 -0.0144859 +54 -0.001200733 +55 0 +56 -0.02125238 +57 -0.007867185 +58 0 +59 -0.03406982 +60 -0.03001197 + + +Inner cycle number 1: +Max det_pot = 0.006777708 + +Inner cycle number 2: +Max det_pot = 0.001889334 + +Inner cycle number 3: +Max det_pot = 0.001713794 + +Inner cycle number 4: +Max det_pot = 0.001553464 + +Inner cycle number 5: +Max det_pot = 0.001407194 + +Inner cycle number 6: +Max det_pot = 0.001273921 + +Inner cycle number 7: +Max det_pot = 0.001152629 + +Inner cycle number 8: +Max det_pot = 0.001042359 + +Inner cycle number 9: +Max det_pot = 0.0009422053 + +Inner cycle number 10: +Max det_pot = 0.0008513196 + +Inner cycle number 11: +Max det_pot = 0.0007689096 + +Inner cycle number 12: +Max det_pot = 0.0006942388 + +Inner cycle number 13: +Max det_pot = 0.0006266245 + +Inner cycle number 14: +Max det_pot = 0.0005654362 + +Inner cycle number 15: +Max det_pot = 0.0005100927 + +Inner cycle number 16: +Max det_pot = 0.0004600601 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0008996864 +1 -0.0009345957 +2 -0.0009261445 +3 -0.0009387682 +4 -0.0009613695 +5 -0.0009224732 +6 -0.0009057386 +7 -0.0008517433 +8 -0.0007556399 +9 -0.0006716481 +10 -0.0004036526 +11 -0.0002277229 +12 -2.861514e-05 +13 0.0004274755 +14 0.0007097941 +15 0.001074988 +16 0.001793935 +17 0.002325732 +18 0.003046969 +19 0.00435775 +20 0.005450586 +21 0.006924444 +22 0.009476825 +23 0.01158667 +24 0.01435405 +25 0.01874173 +26 0.02189154 +27 0.02568475 +28 0.03097981 +29 0.03097948 +30 0.03027079 +31 0.02800019 +32 0.004313825 +33 -0.02408104 +34 -0.06282151 +35 -0.2154531 +36 -0.4787427 +37 -0.3032694 +38 -0.1062008 +39 -0.07529665 +40 -0.04439255 +41 -0.01511745 +42 -0.007240922 +43 0.00063561 +44 0.001107344 +45 0.002269647 +46 0.00343195 +47 0.001567933 +48 0.0004660778 +49 -0.0006357779 +50 -0.0007560515 +51 -0.001905361 +52 -0.00305467 +53 -0.001630877 +54 -0.002994055 +55 -0.004357233 +56 -0.002963516 +57 -0.005433281 +58 -0.007903047 +59 -0.006487041 +Maximum potential change = 0.001753387 +Maximum charge distribution change = 0.003104532 + +Current early stop count is: 0 + +Starting outer iteration number: 218 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998657 +2 4.000704 +3 0 +4 3.999049 +5 4.001105 +6 0 +7 3.999415 +8 4.000877 +9 0 +10 4.000501 +11 3.998813 +12 0 +13 4.000601 +14 3.997212 +15 0 +16 4.000426 +17 3.995609 +18 0 +19 4.00064 +20 3.992145 +21 0 +22 4.001668 +23 3.98429 +24 0 +25 4.003094 +26 3.973169 +27 0 +28 4.00646 +29 3.948339 +30 0 +31 4.011063 +32 3.853017 +33 0 +34 4.008289 +35 3.116463 +36 0 +37 33.31416 +38 14.77945 +39 28.75029 +40 0 +41 14.02678 +42 28.51936 +43 0 +44 13.80275 +45 28.42531 +46 0 +47 13.78585 +48 28.41158 +49 0 +50 13.81592 +51 28.42325 +52 0 +53 13.8248 +54 28.42376 +55 0 +56 13.83752 +57 28.43325 +58 0 +59 13.84439 +60 28.45256 + +Charge difference profile (A^-1): +1 0.0001910156 +2 -0.001905295 +3 0 +4 -0.0001923339 +5 -0.00231977 +6 0 +7 -0.0005666483 +8 -0.002078817 +9 0 +10 -0.001643529 +11 -2.810213e-05 +12 0 +13 -0.001753083 +14 0.00158695 +15 0 +16 -0.001568586 +17 0.003176347 +18 0 +19 -0.001791463 +20 0.006653277 +21 0 +22 -0.002811198 +23 0.01449465 +24 0 +25 -0.004246076 +26 0.02562973 +27 0 +28 -0.007602407 +29 0.0504456 +30 0 +31 -0.01221469 +32 0.1457813 +33 0 +34 -0.009431379 +35 0.8823223 +36 0 +37 -4.891591 +38 -0.9631492 +39 -0.3248981 +40 0 +41 -0.2164292 +42 -0.09679193 +43 0 +44 0.01354858 +45 8.117451e-05 +46 0 +47 0.02449647 +48 0.01099122 +49 0 +50 0.0003797082 +51 0.002134599 +52 0 +53 -0.01445077 +54 -0.001187906 +55 0 +56 -0.02122308 +57 -0.007856944 +58 0 +59 -0.03403868 +60 -0.0299906 + + +Inner cycle number 1: +Max det_pot = 0.006794102 + +Inner cycle number 2: +Max det_pot = 0.001885869 + +Inner cycle number 3: +Max det_pot = 0.001710625 + +Inner cycle number 4: +Max det_pot = 0.00155057 + +Inner cycle number 5: +Max det_pot = 0.001404556 + +Inner cycle number 6: +Max det_pot = 0.001271518 + +Inner cycle number 7: +Max det_pot = 0.001150444 + +Inner cycle number 8: +Max det_pot = 0.001040373 + +Inner cycle number 9: +Max det_pot = 0.0009404027 + +Inner cycle number 10: +Max det_pot = 0.0008496844 + +Inner cycle number 11: +Max det_pot = 0.0007674275 + +Inner cycle number 12: +Max det_pot = 0.0006928962 + +Inner cycle number 13: +Max det_pot = 0.0006254092 + +Inner cycle number 14: +Max det_pot = 0.0005643367 + +Inner cycle number 15: +Max det_pot = 0.0005090985 + +Inner cycle number 16: +Max det_pot = 0.0004591615 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.000902984 +1 -0.0009407707 +2 -0.0009285439 +3 -0.0009409013 +4 -0.0009683542 +5 -0.000924975 +6 -0.0009074258 +7 -0.0008583313 +8 -0.0007571221 +9 -0.0006712639 +10 -0.0004069075 +11 -0.0002258835 +12 -2.466257e-05 +13 0.0004281555 +14 0.000717157 +15 0.001085553 +16 0.001801681 +17 0.002343017 +18 0.003069798 +19 0.004380404 +20 0.00548594 +21 0.006969317 +22 0.009525397 +23 0.01164745 +24 0.0144213 +25 0.0188057 +26 0.02194961 +27 0.02572434 +28 0.03097487 +29 0.03090684 +30 0.03010589 +31 0.02770289 +32 0.003845369 +33 -0.02474128 +34 -0.06370202 +35 -0.2165884 +36 -0.4803174 +37 -0.3043879 +38 -0.1068725 +39 -0.07578094 +40 -0.04468934 +41 -0.01523978 +42 -0.007314078 +43 0.0006116194 +44 0.001109222 +45 0.002278399 +46 0.003447576 +47 0.00157721 +48 0.0004737306 +49 -0.0006297488 +50 -0.0007574694 +51 -0.001908472 +52 -0.003059476 +53 -0.001639314 +54 -0.003004682 +55 -0.004370051 +56 -0.002979267 +57 -0.005452943 +58 -0.007926619 +59 -0.006514326 +Maximum potential change = 0.001750088 +Maximum charge distribution change = 0.003079989 + +Current early stop count is: 0 + +Starting outer iteration number: 219 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99866 +2 4.000463 +3 0 +4 3.999054 +5 4.000727 +6 0 +7 3.99942 +8 4.000373 +9 0 +10 4.000507 +11 3.998354 +12 0 +13 4.000609 +14 3.996692 +15 0 +16 4.000435 +17 3.994916 +18 0 +19 4.000653 +20 3.991271 +21 0 +22 4.00169 +23 3.983465 +24 0 +25 4.003132 +26 3.972095 +27 0 +28 4.006517 +29 3.947111 +30 0 +31 4.011121 +32 3.851468 +33 0 +34 4.008302 +35 3.114831 +36 0 +37 33.31342 +38 14.77847 +39 28.75051 +40 0 +41 14.02725 +42 28.51964 +43 0 +44 13.80285 +45 28.42536 +46 0 +47 13.78581 +48 28.41157 +49 0 +50 13.81586 +51 28.42323 +52 0 +53 13.82476 +54 28.42375 +55 0 +56 13.8375 +57 28.43324 +58 0 +59 13.84436 +60 28.45254 + +Charge difference profile (A^-1): +1 0.0001880724 +2 -0.00166457 +3 0 +4 -0.0001970549 +5 -0.001941811 +6 0 +7 -0.0005721236 +8 -0.001574334 +9 0 +10 -0.001649872 +11 0.0004303993 +12 0 +13 -0.001760438 +14 0.002106339 +15 0 +16 -0.001578041 +17 0.003868791 +18 0 +19 -0.001804872 +20 0.007527963 +21 0 +22 -0.002833095 +23 0.01532024 +24 0 +25 -0.004283669 +26 0.02670319 +27 0 +28 -0.007659967 +29 0.05167371 +30 0 +31 -0.01227229 +32 0.1473306 +33 0 +34 -0.009444907 +35 0.8839542 +36 0 +37 -4.890846 +38 -0.9621731 +39 -0.3251225 +40 0 +41 -0.2169013 +42 -0.0970744 +43 0 +44 0.0134526 +45 3.146974e-05 +46 0 +47 0.02453593 +48 0.01100068 +49 0 +50 0.0004412907 +51 0.002158002 +52 0 +53 -0.01441603 +54 -0.001175249 +55 0 +56 -0.02119436 +57 -0.007846862 +58 0 +59 -0.03400775 +60 -0.02996933 + + +Inner cycle number 1: +Max det_pot = 0.006806295 + +Inner cycle number 2: +Max det_pot = 0.001882424 + +Inner cycle number 3: +Max det_pot = 0.001707475 + +Inner cycle number 4: +Max det_pot = 0.001547695 + +Inner cycle number 5: +Max det_pot = 0.001401935 + +Inner cycle number 6: +Max det_pot = 0.001269132 + +Inner cycle number 7: +Max det_pot = 0.001148273 + +Inner cycle number 8: +Max det_pot = 0.001038401 + +Inner cycle number 9: +Max det_pot = 0.0009386118 + +Inner cycle number 10: +Max det_pot = 0.0008480599 + +Inner cycle number 11: +Max det_pot = 0.000765955 + +Inner cycle number 12: +Max det_pot = 0.0006915625 + +Inner cycle number 13: +Max det_pot = 0.0006242019 + +Inner cycle number 14: +Max det_pot = 0.0005632444 + +Inner cycle number 15: +Max det_pot = 0.0005081108 + +Inner cycle number 16: +Max det_pot = 0.0004582688 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009064313 +1 -0.0009458487 +2 -0.0009311103 +3 -0.0009432067 +4 -0.0009736185 +5 -0.0009275931 +6 -0.0009092798 +7 -0.0008626875 +8 -0.0007586393 +9 -0.0006710481 +10 -0.0004081511 +11 -0.0002240796 +12 -2.085918e-05 +13 0.0004311238 +14 0.0007244771 +15 0.001095978 +16 0.001812465 +17 0.002360303 +18 0.003092533 +19 0.004406821 +20 0.005521422 +21 0.007014034 +22 0.009577361 +23 0.01170812 +24 0.01448814 +25 0.01887352 +26 0.02200699 +27 0.02576254 +28 0.03097344 +29 0.03083246 +30 0.02993885 +31 0.02740975 +32 0.003375489 +33 -0.02540266 +34 -0.06457566 +35 -0.2177183 +36 -0.4818892 +37 -0.3055053 +38 -0.1075452 +39 -0.076266 +40 -0.04498681 +41 -0.01536263 +42 -0.00738763 +43 0.0005873675 +44 0.001111015 +45 0.002287098 +46 0.00346318 +47 0.001586506 +48 0.0004814174 +49 -0.0006236707 +50 -0.0007588561 +51 -0.001911551 +52 -0.003064245 +53 -0.001647739 +54 -0.003015287 +55 -0.004382834 +56 -0.002995014 +57 -0.005472581 +58 -0.007950149 +59 -0.006541577 +Maximum potential change = 0.00174681 +Maximum charge distribution change = 0.001813153 + +Current early stop count is: 0 + +Starting outer iteration number: 220 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998662 +2 4.000684 +3 0 +4 3.999058 +5 4.000977 +6 0 +7 3.999424 +8 4.000635 +9 0 +10 4.000512 +11 3.998594 +12 0 +13 4.000614 +14 3.996951 +15 0 +16 4.000442 +17 3.995214 +18 0 +19 4.000664 +20 3.99157 +21 0 +22 4.001709 +23 3.983741 +24 0 +25 4.003167 +26 3.972372 +27 0 +28 4.006571 +29 3.947448 +30 0 +31 4.011174 +32 3.851744 +33 0 +34 4.008312 +35 3.114815 +36 0 +37 33.31273 +38 14.77755 +39 28.75076 +40 0 +41 14.02772 +42 28.51993 +43 0 +44 13.80295 +45 28.42541 +46 0 +47 13.78577 +48 28.41156 +49 0 +50 13.8158 +51 28.42321 +52 0 +53 13.82473 +54 28.42373 +55 0 +56 13.83747 +57 28.43323 +58 0 +59 13.84432 +60 28.45252 + +Charge difference profile (A^-1): +1 0.0001860184 +2 -0.001885204 +3 0 +4 -0.0002004656 +5 -0.002192252 +6 0 +7 -0.0005759894 +8 -0.001835932 +9 0 +10 -0.001654377 +11 0.0001912052 +12 0 +13 -0.001765887 +14 0.001847482 +15 0 +16 -0.001585367 +17 0.003570514 +18 0 +19 -0.00181582 +20 0.007228798 +21 0 +22 -0.002852281 +23 0.01504343 +24 0 +25 -0.004318316 +26 0.02642639 +27 0 +28 -0.007714047 +29 0.05133675 +30 0 +31 -0.01232587 +32 0.1470547 +33 0 +34 -0.009454382 +35 0.8839703 +36 0 +37 -4.89016 +38 -0.9612514 +39 -0.3253675 +40 0 +41 -0.2173739 +42 -0.09735833 +43 0 +44 0.01334776 +45 -2.223184e-05 +46 0 +47 0.02457271 +48 0.01100901 +49 0 +50 0.0004988681 +51 0.002179835 +52 0 +53 -0.01438193 +54 -0.001162978 +55 0 +56 -0.02116692 +57 -0.007837216 +58 0 +59 -0.03397721 +60 -0.02994834 + + +Inner cycle number 1: +Max det_pot = 0.006820025 + +Inner cycle number 2: +Max det_pot = 0.001879039 + +Inner cycle number 3: +Max det_pot = 0.001704382 + +Inner cycle number 4: +Max det_pot = 0.001544871 + +Inner cycle number 5: +Max det_pot = 0.00139936 + +Inner cycle number 6: +Max det_pot = 0.001266787 + +Inner cycle number 7: +Max det_pot = 0.001146141 + +Inner cycle number 8: +Max det_pot = 0.001036463 + +Inner cycle number 9: +Max det_pot = 0.0009368531 + +Inner cycle number 10: +Max det_pot = 0.0008464647 + +Inner cycle number 11: +Max det_pot = 0.0007645092 + +Inner cycle number 12: +Max det_pot = 0.000690253 + +Inner cycle number 13: +Max det_pot = 0.0006230166 + +Inner cycle number 14: +Max det_pot = 0.0005621721 + +Inner cycle number 15: +Max det_pot = 0.0005071412 + +Inner cycle number 16: +Max det_pot = 0.0004573924 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009101816 +1 -0.0009519144 +2 -0.0009339708 +3 -0.0009457865 +4 -0.0009800091 +5 -0.0009304937 +6 -0.0009114194 +7 -0.0008682878 +8 -0.0007603932 +9 -0.0006711076 +10 -0.0004105472 +11 -0.0002224985 +12 -1.732315e-05 +13 0.0004328474 +14 0.0007315478 +15 0.001106113 +16 0.001821781 +17 0.002377334 +18 0.003115 +19 0.004431657 +20 0.005556718 +21 0.007058434 +22 0.009627694 +23 0.01176835 +24 0.01455436 +25 0.01893903 +26 0.0220633 +27 0.02579914 +28 0.03096835 +29 0.03075598 +30 0.02976944 +31 0.02711227 +32 0.002903906 +33 -0.02606545 +34 -0.06545184 +35 -0.2188486 +36 -0.4834581 +37 -0.3066216 +38 -0.1082187 +39 -0.07675185 +40 -0.04528499 +41 -0.01548601 +42 -0.007461583 +43 0.0005628423 +44 0.001112719 +45 0.002295739 +46 0.003478759 +47 0.001595819 +48 0.000489135 +49 -0.0006175494 +50 -0.0007602128 +51 -0.001914597 +52 -0.003068981 +53 -0.001656152 +54 -0.003025869 +55 -0.004395586 +56 -0.003010757 +57 -0.005492197 +58 -0.007973637 +59 -0.006568793 +Maximum potential change = 0.00174359 +Maximum charge distribution change = 0.00102405 + +Current early stop count is: 0 + +Starting outer iteration number: 221 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998665 +2 4.0009 +3 0 +4 3.999062 +5 4.001233 +6 0 +7 3.999429 +8 4.000914 +9 0 +10 4.000517 +11 3.998849 +12 0 +13 4.00062 +14 3.99723 +15 0 +16 4.00045 +17 3.995545 +18 0 +19 4.000676 +20 3.991923 +21 0 +22 4.001729 +23 3.984072 +24 0 +25 4.003202 +26 3.972734 +27 0 +28 4.006626 +29 3.94788 +30 0 +31 4.011228 +32 3.852146 +33 0 +34 4.008321 +35 3.114904 +36 0 +37 33.31205 +38 14.77664 +39 28.751 +40 0 +41 14.02819 +42 28.52021 +43 0 +44 13.80306 +45 28.42547 +46 0 +47 13.78574 +48 28.41155 +49 0 +50 13.81575 +51 28.42319 +52 0 +53 13.8247 +54 28.42372 +55 0 +56 13.83744 +57 28.43322 +58 0 +59 13.84429 +60 28.4525 + +Charge difference profile (A^-1): +1 0.0001835035 +2 -0.002100988 +3 0 +4 -0.0002043891 +5 -0.002447899 +6 0 +7 -0.0005803628 +8 -0.002115081 +9 0 +10 -0.001659397 +11 -6.431352e-05 +12 0 +13 -0.001771857 +14 0.001568785 +15 0 +16 -0.001593212 +17 0.003239412 +18 0 +19 -0.001827305 +20 0.006875992 +21 0 +22 -0.002872032 +23 0.01471303 +24 0 +25 -0.004353526 +26 0.02606505 +27 0 +28 -0.007768501 +29 0.05090535 +30 0 +31 -0.01237964 +32 0.1466523 +33 0 +34 -0.009464101 +35 0.8838813 +36 0 +37 -4.889482 +38 -0.9603388 +39 -0.3256128 +40 0 +41 -0.2178453 +42 -0.09764218 +43 0 +44 0.01324148 +45 -7.675192e-05 +46 0 +47 0.02460889 +48 0.01101717 +49 0 +50 0.000555815 +51 0.002201453 +52 0 +53 -0.01434803 +54 -0.001150721 +55 0 +56 -0.02113955 +57 -0.007827527 +58 0 +59 -0.03394676 +60 -0.02992744 + + +Inner cycle number 1: +Max det_pot = 0.00683437 + +Inner cycle number 2: +Max det_pot = 0.001875678 + +Inner cycle number 3: +Max det_pot = 0.001701308 + +Inner cycle number 4: +Max det_pot = 0.001542066 + +Inner cycle number 5: +Max det_pot = 0.001396803 + +Inner cycle number 6: +Max det_pot = 0.001264459 + +Inner cycle number 7: +Max det_pot = 0.001144023 + +Inner cycle number 8: +Max det_pot = 0.001034539 + +Inner cycle number 9: +Max det_pot = 0.0009351064 + +Inner cycle number 10: +Max det_pot = 0.0008448804 + +Inner cycle number 11: +Max det_pot = 0.0007630733 + +Inner cycle number 12: +Max det_pot = 0.0006889525 + +Inner cycle number 13: +Max det_pot = 0.0006218394 + +Inner cycle number 14: +Max det_pot = 0.0005611071 + +Inner cycle number 15: +Max det_pot = 0.0005061783 + +Inner cycle number 16: +Max det_pot = 0.0004565221 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009142668 +1 -0.000958682 +2 -0.0009371493 +3 -0.0009486671 +4 -0.000987197 +5 -0.0009337093 +6 -0.000913875 +7 -0.0008747867 +8 -0.0007624288 +9 -0.0006714701 +10 -0.0004137824 +11 -0.0002211834 +12 -1.408505e-05 +13 0.0004336671 +14 0.0007383233 +15 0.001115921 +16 0.001830023 +17 0.002394054 +18 0.003137154 +19 0.004455305 +20 0.005591751 +21 0.007102471 +22 0.00967675 +23 0.01182809 +24 0.0146199 +25 0.01900256 +26 0.02211844 +27 0.02583407 +28 0.03096001 +29 0.0306773 +30 0.02959757 +31 0.0268109 +32 0.002430477 +33 -0.0267297 +34 -0.06633006 +35 -0.2199793 +36 -0.4850242 +37 -0.3077369 +38 -0.1088931 +39 -0.07723847 +40 -0.04558385 +41 -0.01560992 +42 -0.007535938 +43 0.0005380431 +44 0.001114335 +45 0.002304323 +46 0.003494311 +47 0.001605151 +48 0.0004968829 +49 -0.0006113854 +50 -0.0007615394 +51 -0.001917611 +52 -0.003073683 +53 -0.001664553 +54 -0.003036429 +55 -0.004408306 +56 -0.003026496 +57 -0.00551179 +58 -0.007997084 +59 -0.006595976 +Maximum potential change = 0.001740392 +Maximum charge distribution change = 0.001014095 + +Current early stop count is: 0 + +Starting outer iteration number: 222 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998668 +2 4.000808 +3 0 +4 3.999066 +5 4.001093 +6 0 +7 3.999434 +8 4.000732 +9 0 +10 4.000522 +11 3.998686 +12 0 +13 4.000627 +14 3.997045 +15 0 +16 4.000459 +17 3.995299 +18 0 +19 4.000688 +20 3.991621 +21 0 +22 4.00175 +23 3.983795 +24 0 +25 4.003238 +26 3.972388 +27 0 +28 4.006681 +29 3.94748 +30 0 +31 4.011282 +32 3.851612 +33 0 +34 4.008332 +35 3.114152 +36 0 +37 33.31135 +38 14.7757 +39 28.75123 +40 0 +41 14.02866 +42 28.52049 +43 0 +44 13.80316 +45 28.42552 +46 0 +47 13.7857 +48 28.41154 +49 0 +50 13.81569 +51 28.42316 +52 0 +53 13.82466 +54 28.42371 +55 0 +56 13.83741 +57 28.43321 +58 0 +59 13.84426 +60 28.45248 + +Charge difference profile (A^-1): +1 0.0001804235 +2 -0.002009437 +3 0 +4 -0.0002088986 +5 -0.002307802 +6 0 +7 -0.000585328 +8 -0.001933344 +9 0 +10 -0.001665094 +11 9.861522e-05 +12 0 +13 -0.001778487 +14 0.001754061 +15 0 +16 -0.001601686 +17 0.003485535 +18 0 +19 -0.00183947 +20 0.00717782 +21 0 +22 -0.002892573 +23 0.01499022 +24 0 +25 -0.004389545 +26 0.02641079 +27 0 +28 -0.007823569 +29 0.05130488 +30 0 +31 -0.01243386 +32 0.1471867 +33 0 +34 -0.009474403 +35 0.8846331 +36 0 +37 -4.888778 +38 -0.9594027 +39 -0.3258436 +40 0 +41 -0.2183141 +42 -0.09792484 +43 0 +44 0.01313906 +45 -0.0001298217 +46 0 +47 0.02464596 +48 0.01102586 +49 0 +50 0.000614585 +51 0.002223839 +52 0 +53 -0.01431404 +54 -0.001138183 +55 0 +56 -0.02111129 +57 -0.007817413 +58 0 +59 -0.03391614 +60 -0.02990648 + + +Inner cycle number 1: +Max det_pot = 0.006846026 + +Inner cycle number 2: +Max det_pot = 0.001872301 + +Inner cycle number 3: +Max det_pot = 0.001698221 + +Inner cycle number 4: +Max det_pot = 0.001539248 + +Inner cycle number 5: +Max det_pot = 0.001394234 + +Inner cycle number 6: +Max det_pot = 0.00126212 + +Inner cycle number 7: +Max det_pot = 0.001141896 + +Inner cycle number 8: +Max det_pot = 0.001032606 + +Inner cycle number 9: +Max det_pot = 0.0009333518 + +Inner cycle number 10: +Max det_pot = 0.000843289 + +Inner cycle number 11: +Max det_pot = 0.0007616309 + +Inner cycle number 12: +Max det_pot = 0.0006876461 + +Inner cycle number 13: +Max det_pot = 0.0006206568 + +Inner cycle number 14: +Max det_pot = 0.0005600373 + +Inner cycle number 15: +Max det_pot = 0.0005052109 + +Inner cycle number 16: +Max det_pot = 0.0004556479 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009185313 +1 -0.0009647001 +2 -0.0009405159 +3 -0.0009517408 +4 -0.0009933132 +5 -0.0009370748 +6 -0.0009165181 +7 -0.0008800002 +8 -0.0007645622 +9 -0.0006720162 +10 -0.0004158722 +11 -0.0002199662 +12 -1.10151e-05 +13 0.0004357841 +14 0.0007449952 +15 0.001125564 +16 0.001839934 +17 0.002410703 +18 0.003159176 +19 0.004480888 +20 0.005626782 +21 0.007146318 +22 0.009727432 +23 0.01188758 +24 0.01468495 +25 0.01906751 +26 0.0221727 +27 0.02586758 +28 0.03095244 +29 0.03059675 +30 0.02942353 +31 0.02651024 +32 0.001955487 +33 -0.02739509 +34 -0.06720516 +35 -0.2211069 +36 -0.4865873 +37 -0.308851 +38 -0.1095683 +39 -0.07772586 +40 -0.0458834 +41 -0.01573436 +42 -0.007610691 +43 0.0005129763 +44 0.001115861 +45 0.00231285 +46 0.003509838 +47 0.001614501 +48 0.0005046626 +49 -0.0006051759 +50 -0.0007628354 +51 -0.001920593 +52 -0.00307835 +53 -0.001672941 +54 -0.003046967 +55 -0.004420993 +56 -0.00304223 +57 -0.00553136 +58 -0.008020489 +59 -0.006623124 +Maximum potential change = 0.00173718 +Maximum charge distribution change = 0.001040094 + +Current early stop count is: 0 + +Starting outer iteration number: 223 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998671 +2 4.000559 +3 0 +4 3.99907 +5 4.000749 +6 0 +7 3.999438 +8 4.000312 +9 0 +10 4.000527 +11 3.998308 +12 0 +13 4.000633 +14 3.99662 +15 0 +16 4.000466 +17 3.994754 +18 0 +19 4.000699 +20 3.99098 +21 0 +22 4.001769 +23 3.983203 +24 0 +25 4.003273 +26 3.971676 +27 0 +28 4.006734 +29 3.946648 +30 0 +31 4.011335 +32 3.850589 +33 0 +34 4.00834 +35 3.112964 +36 0 +37 33.31063 +38 14.77476 +39 28.75145 +40 0 +41 14.02913 +42 28.52078 +43 0 +44 13.80326 +45 28.42557 +46 0 +47 13.78566 +48 28.41154 +49 0 +50 13.81563 +51 28.42314 +52 0 +53 13.82463 +54 28.4237 +55 0 +56 13.83738 +57 28.4332 +58 0 +59 13.84423 +60 28.45246 + +Charge difference profile (A^-1): +1 0.0001776208 +2 -0.001760175 +3 0 +4 -0.0002128686 +5 -0.001964024 +6 0 +7 -0.0005896251 +8 -0.001513858 +9 0 +10 -0.001670112 +11 0.0004769659 +12 0 +13 -0.001784391 +14 0.002178565 +15 0 +16 -0.0016093 +17 0.00403041 +18 0 +19 -0.001850684 +20 0.007818659 +21 0 +22 -0.002912176 +23 0.01558154 +24 0 +25 -0.004424575 +26 0.02712258 +27 0 +28 -0.007877311 +29 0.05213699 +30 0 +31 -0.01248645 +32 0.1482094 +33 0 +34 -0.0094832 +35 0.8858204 +36 0 +37 -4.888058 +38 -0.958454 +39 -0.326065 +40 0 +41 -0.2187806 +42 -0.09820659 +43 0 +44 0.01303905 +45 -0.0001821105 +46 0 +47 0.02468356 +48 0.01103494 +49 0 +50 0.0006746568 +51 0.002246776 +52 0 +53 -0.01428012 +54 -0.001125387 +55 0 +56 -0.02108206 +57 -0.007806849 +58 0 +59 -0.03388525 +60 -0.02988542 + + +Inner cycle number 1: +Max det_pot = 0.006854243 + +Inner cycle number 2: +Max det_pot = 0.001868913 + +Inner cycle number 3: +Max det_pot = 0.001695125 + +Inner cycle number 4: +Max det_pot = 0.001536421 + +Inner cycle number 5: +Max det_pot = 0.001391657 + +Inner cycle number 6: +Max det_pot = 0.001259774 + +Inner cycle number 7: +Max det_pot = 0.001139762 + +Inner cycle number 8: +Max det_pot = 0.001030668 + +Inner cycle number 9: +Max det_pot = 0.0009315919 + +Inner cycle number 10: +Max det_pot = 0.0008416927 + +Inner cycle number 11: +Max det_pot = 0.0007601841 + +Inner cycle number 12: +Max det_pot = 0.0006863357 + +Inner cycle number 13: +Max det_pot = 0.0006194708 + +Inner cycle number 14: +Max det_pot = 0.0005589643 + +Inner cycle number 15: +Max det_pot = 0.0005042407 + +Inner cycle number 16: +Max det_pot = 0.000454771 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009228117 +1 -0.0009694457 +2 -0.0009439366 +3 -0.000954886 +4 -0.0009976895 +5 -0.0009404209 +6 -0.0009192041 +7 -0.0008831464 +8 -0.0007666055 +9 -0.0006726093 +10 -0.0004161073 +11 -0.0002186737 +12 -7.966357e-06 +13 0.0004399861 +14 0.0007517607 +15 0.001135222 +16 0.001852499 +17 0.002427527 +18 0.003181272 +19 0.004509524 +20 0.005662075 +21 0.007190168 +22 0.00978078 +23 0.01194707 +24 0.01474973 +25 0.01913511 +26 0.02222635 +27 0.02589991 +28 0.03094708 +29 0.03051466 +30 0.02924763 +31 0.02621199 +32 0.001479317 +33 -0.02806124 +34 -0.06807528 +35 -0.2222302 +36 -0.4881476 +37 -0.309964 +38 -0.1102444 +39 -0.07821402 +40 -0.04618364 +41 -0.01585933 +42 -0.00768584 +43 0.0004876452 +44 0.001117299 +45 0.00232132 +46 0.003525342 +47 0.00162387 +48 0.0005124751 +49 -0.0005989196 +50 -0.0007641003 +51 -0.001923542 +52 -0.003082984 +53 -0.001681316 +54 -0.003057481 +55 -0.004433646 +56 -0.00305796 +57 -0.005550906 +58 -0.008043853 +59 -0.006650237 +Maximum potential change = 0.001733957 +Maximum charge distribution change = 0.001319257 + +Current early stop count is: 0 + +Starting outer iteration number: 224 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998673 +2 4.00037 +3 0 +4 3.999073 +5 4.000485 +6 0 +7 3.999441 +8 3.999987 +9 0 +10 4.000531 +11 3.998016 +12 0 +13 4.000637 +14 3.996291 +15 0 +16 4.000473 +17 3.994329 +18 0 +19 4.000709 +20 3.990478 +21 0 +22 4.001787 +23 3.982742 +24 0 +25 4.003306 +26 3.971119 +27 0 +28 4.006786 +29 3.945994 +30 0 +31 4.011385 +32 3.849771 +33 0 +34 4.008347 +35 3.111962 +36 0 +37 33.30992 +38 14.77381 +39 28.75168 +40 0 +41 14.02959 +42 28.52106 +43 0 +44 13.80336 +45 28.42562 +46 0 +47 13.78563 +48 28.41153 +49 0 +50 13.81557 +51 28.42312 +52 0 +53 13.82459 +54 28.42368 +55 0 +56 13.83735 +57 28.43318 +58 0 +59 13.8442 +60 28.45243 + +Charge difference profile (A^-1): +1 0.0001755006 +2 -0.00157155 +3 0 +4 -0.000215783 +5 -0.001699906 +6 0 +7 -0.0005926869 +8 -0.001188828 +9 0 +10 -0.00167381 +11 0.0007690464 +12 0 +13 -0.001788929 +14 0.002507459 +15 0 +16 -0.001615398 +17 0.004455881 +18 0 +19 -0.001860232 +20 0.008321115 +21 0 +22 -0.002930053 +23 0.01604317 +24 0 +25 -0.004457802 +26 0.02767965 +27 0 +28 -0.007928878 +29 0.05279051 +30 0 +31 -0.01253651 +32 0.1490274 +33 0 +34 -0.009489561 +35 0.8868224 +36 0 +37 -4.887346 +38 -0.9575135 +39 -0.3262864 +40 0 +41 -0.2192451 +42 -0.09848802 +43 0 +44 0.01293851 +45 -0.0002349947 +46 0 +47 0.02472084 +48 0.01104413 +49 0 +50 0.0007346888 +51 0.002269725 +52 0 +53 -0.0142467 +54 -0.001112454 +55 0 +56 -0.0210519 +57 -0.00779585 +58 0 +59 -0.03385387 +60 -0.02986429 + + +Inner cycle number 1: +Max det_pot = 0.006860405 + +Inner cycle number 2: +Max det_pot = 0.001865536 + +Inner cycle number 3: +Max det_pot = 0.001692037 + +Inner cycle number 4: +Max det_pot = 0.001533603 + +Inner cycle number 5: +Max det_pot = 0.001389089 + +Inner cycle number 6: +Max det_pot = 0.001257435 + +Inner cycle number 7: +Max det_pot = 0.001137635 + +Inner cycle number 8: +Max det_pot = 0.001028735 + +Inner cycle number 9: +Max det_pot = 0.0009298378 + +Inner cycle number 10: +Max det_pot = 0.0008401017 + +Inner cycle number 11: +Max det_pot = 0.0007587422 + +Inner cycle number 12: +Max det_pot = 0.0006850297 + +Inner cycle number 13: +Max det_pot = 0.0006182886 + +Inner cycle number 14: +Max det_pot = 0.0005578949 + +Inner cycle number 15: +Max det_pot = 0.0005032738 + +Inner cycle number 16: +Max det_pot = 0.0004538971 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009270377 +1 -0.0009733664 +2 -0.0009473531 +3 -0.000958042 +4 -0.001000919 +5 -0.0009436771 +6 -0.0009218606 +7 -0.0008849226 +8 -0.0007684857 +9 -0.0006731786 +10 -0.0004151216 +11 -0.0002172375 +12 -4.864887e-06 +13 0.0004455695 +14 0.0007586995 +15 0.001144983 +16 0.001866839 +17 0.002444621 +18 0.003203543 +19 0.004540204 +20 0.005697723 +21 0.00723412 +22 0.009835851 +23 0.01200665 +24 0.01481432 +25 0.01920422 +26 0.02227949 +27 0.02593121 +28 0.03094265 +29 0.03043119 +30 0.02907001 +31 0.02591463 +32 0.001002167 +33 -0.02872798 +34 -0.0689421 +35 -0.2233505 +36 -0.4897049 +37 -0.3110759 +38 -0.1109213 +39 -0.07870292 +40 -0.04648456 +41 -0.01598482 +42 -0.007761387 +43 0.0004620487 +44 0.001118648 +45 0.002329734 +46 0.003540821 +47 0.001633257 +48 0.0005203201 +49 -0.0005926169 +50 -0.0007653342 +51 -0.00192646 +52 -0.003087585 +53 -0.001689678 +54 -0.003067972 +55 -0.004446265 +56 -0.003073684 +57 -0.005570429 +58 -0.008067175 +59 -0.006677316 +Maximum potential change = 0.001730745 +Maximum charge distribution change = 0.001113398 + +Current early stop count is: 0 + +Starting outer iteration number: 225 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998675 +2 4.000286 +3 0 +4 3.999075 +5 4.000358 +6 0 +7 3.999443 +8 3.999825 +9 0 +10 4.000534 +11 3.997871 +12 0 +13 4.000641 +14 3.996126 +15 0 +16 4.000478 +17 3.994109 +18 0 +19 4.000717 +20 3.990212 +21 0 +22 4.001804 +23 3.982501 +24 0 +25 4.003338 +26 3.970823 +27 0 +28 4.006836 +29 3.945646 +30 0 +31 4.011433 +32 3.849302 +33 0 +34 4.008351 +35 3.111274 +36 0 +37 33.30922 +38 14.77289 +39 28.7519 +40 0 +41 14.03005 +42 28.52134 +43 0 +44 13.80346 +45 28.42568 +46 0 +47 13.78559 +48 28.41152 +49 0 +50 13.81551 +51 28.4231 +52 0 +53 13.82456 +54 28.42367 +55 0 +56 13.83732 +57 28.43317 +58 0 +59 13.84417 +60 28.45241 + +Charge difference profile (A^-1): +1 0.0001738582 +2 -0.00148752 +3 0 +4 -0.000217945 +5 -0.001572952 +6 0 +7 -0.000594872 +8 -0.001025998 +9 0 +10 -0.001676554 +11 0.0009136927 +12 0 +13 -0.001792494 +14 0.00267256 +15 0 +16 -0.001620431 +17 0.004675975 +18 0 +19 -0.001868621 +20 0.008587037 +21 0 +22 -0.002946722 +23 0.01628432 +24 0 +25 -0.004489777 +26 0.02797537 +27 0 +28 -0.007978899 +29 0.05313856 +30 0 +31 -0.01258473 +32 0.1494966 +33 0 +34 -0.009494171 +35 0.8875112 +36 0 +37 -4.886651 +38 -0.9565867 +39 -0.3265102 +40 0 +41 -0.2197061 +42 -0.09876886 +43 0 +44 0.01283717 +45 -0.0002889641 +46 0 +47 0.02475766 +48 0.01105362 +49 0 +50 0.0007937509 +51 0.002292401 +52 0 +53 -0.01421507 +54 -0.001099489 +55 0 +56 -0.02101955 +57 -0.007783918 +58 0 +59 -0.03382059 +60 -0.02984301 + + +Inner cycle number 1: +Max det_pot = 0.006865789 + +Inner cycle number 2: +Max det_pot = 0.001862179 + +Inner cycle number 3: +Max det_pot = 0.001688969 + +Inner cycle number 4: +Max det_pot = 0.001530802 + +Inner cycle number 5: +Max det_pot = 0.001386536 + +Inner cycle number 6: +Max det_pot = 0.001255111 + +Inner cycle number 7: +Max det_pot = 0.001135521 + +Inner cycle number 8: +Max det_pot = 0.001026815 + +Inner cycle number 9: +Max det_pot = 0.0009280944 + +Inner cycle number 10: +Max det_pot = 0.0008385205 + +Inner cycle number 11: +Max det_pot = 0.0007573091 + +Inner cycle number 12: +Max det_pot = 0.0006837318 + +Inner cycle number 13: +Max det_pot = 0.0006171139 + +Inner cycle number 14: +Max det_pot = 0.0005568322 + +Inner cycle number 15: +Max det_pot = 0.0005023129 + +Inner cycle number 16: +Max det_pot = 0.0004530287 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009312 +1 -0.0009769764 +2 -0.0009507559 +3 -0.0009611924 +4 -0.00100368 +5 -0.0009468358 +6 -0.0009244676 +7 -0.0008861296 +8 -0.0007702016 +9 -0.0006737024 +10 -0.0004136408 +11 -0.0002156555 +12 -1.69016e-06 +13 0.0004517274 +14 0.0007658173 +15 0.001154873 +16 0.001881942 +17 0.002461992 +18 0.003226012 +19 0.004571765 +20 0.005733717 +21 0.007278198 +22 0.009891563 +23 0.01206632 +24 0.01487876 +25 0.01927358 +26 0.02233211 +27 0.02596149 +28 0.03093764 +29 0.03034633 +30 0.02889072 +31 0.02561646 +32 0.000524075 +33 -0.02939526 +34 -0.06980756 +35 -0.2244688 +36 -0.4912594 +37 -0.3121867 +38 -0.111599 +39 -0.07919258 +40 -0.04678615 +41 -0.01611085 +42 -0.00783733 +43 0.0004361862 +44 0.001119906 +45 0.00233809 +46 0.003556274 +47 0.001642663 +48 0.0005281967 +49 -0.0005862693 +50 -0.0007665371 +51 -0.001929347 +52 -0.003092156 +53 -0.001698028 +54 -0.003078437 +55 -0.004458846 +56 -0.003089402 +57 -0.005589927 +58 -0.008090452 +59 -0.006704361 +Maximum potential change = 0.001727552 +Maximum charge distribution change = 0.001029808 + +Current early stop count is: 0 + +Starting outer iteration number: 226 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998676 +2 4.000265 +3 0 +4 3.999077 +5 4.000315 +6 0 +7 3.999445 +8 3.999762 +9 0 +10 4.000536 +11 3.997817 +12 0 +13 4.000644 +14 3.996062 +15 0 +16 4.000482 +17 3.994017 +18 0 +19 4.000725 +20 3.990095 +21 0 +22 4.00182 +23 3.982398 +24 0 +25 4.00337 +26 3.970694 +27 0 +28 4.006885 +29 3.945494 +30 0 +31 4.01148 +32 3.849057 +33 0 +34 4.008355 +35 3.110786 +36 0 +37 33.30865 +38 14.77203 +39 28.75213 +40 0 +41 14.03052 +42 28.52163 +43 0 +44 13.80356 +45 28.42573 +46 0 +47 13.78551 +48 28.4115 +49 0 +50 13.81546 +51 28.42308 +52 0 +53 13.82456 +54 28.42366 +55 0 +56 13.8373 +57 28.43316 +58 0 +59 13.84414 +60 28.45239 + +Charge difference profile (A^-1): +1 0.0001723746 +2 -0.001466369 +3 0 +4 -0.0002198088 +5 -0.001529901 +6 0 +7 -0.0005967076 +8 -0.0009635499 +9 0 +10 -0.001678911 +11 0.00096747 +12 0 +13 -0.001795672 +14 0.002736236 +15 0 +16 -0.001625051 +17 0.004767437 +18 0 +19 -0.001876576 +20 0.008703694 +21 0 +22 -0.002962952 +23 0.01638658 +24 0 +25 -0.00452131 +26 0.02810491 +27 0 +28 -0.008028268 +29 0.05329117 +30 0 +31 -0.01263207 +32 0.1497414 +33 0 +34 -0.009498016 +35 0.8879992 +36 0 +37 -4.886082 +38 -0.9557243 +39 -0.3267426 +40 0 +41 -0.2201731 +42 -0.09905532 +43 0 +44 0.01274578 +45 -0.0003399009 +46 0 +47 0.02483254 +48 0.01106889 +49 0 +50 0.0008374505 +51 0.002305634 +52 0 +53 -0.01421311 +54 -0.001085776 +55 0 +56 -0.02100373 +57 -0.007774816 +58 0 +59 -0.03379547 +60 -0.02982166 + + +Inner cycle number 1: +Max det_pot = 0.006871026 + +Inner cycle number 2: +Max det_pot = 0.001858914 + +Inner cycle number 3: +Max det_pot = 0.001685985 + +Inner cycle number 4: +Max det_pot = 0.001528079 + +Inner cycle number 5: +Max det_pot = 0.001384054 + +Inner cycle number 6: +Max det_pot = 0.001252851 + +Inner cycle number 7: +Max det_pot = 0.001133466 + +Inner cycle number 8: +Max det_pot = 0.001024947 + +Inner cycle number 9: +Max det_pot = 0.0009263995 + +Inner cycle number 10: +Max det_pot = 0.0008369833 + +Inner cycle number 11: +Max det_pot = 0.000755916 + +Inner cycle number 12: +Max det_pot = 0.0006824701 + +Inner cycle number 13: +Max det_pot = 0.0006159718 + +Inner cycle number 14: +Max det_pot = 0.000555799 + +Inner cycle number 15: +Max det_pot = 0.0005013787 + +Inner cycle number 16: +Max det_pot = 0.0004521844 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.000935309 +1 -0.0009805384 +2 -0.0009541499 +3 -0.0009643369 +4 -0.001006328 +5 -0.0009499086 +6 -0.000927025 +7 -0.0008871911 +8 -0.0007717742 +9 -0.0006741785 +10 -0.0004120465 +11 -0.0002139453 +12 1.557567e-06 +13 0.0004580332 +14 0.0007730962 +15 0.001164887 +16 0.001897266 +17 0.002479614 +18 0.003248675 +19 0.004603579 +20 0.005770016 +21 0.007322397 +22 0.009947335 +23 0.01212603 +24 0.01494301 +25 0.01934249 +26 0.02238415 +27 0.02599075 +28 0.03093125 +29 0.03026006 +30 0.02870976 +31 0.02531655 +32 4.500756e-05 +33 -0.03006307 +34 -0.07067275 +35 -0.2255859 +36 -0.4928111 +37 -0.3132965 +38 -0.1122776 +39 -0.079683 +40 -0.04708843 +41 -0.0162374 +42 -0.007913665 +43 0.0004100725 +44 0.001121076 +45 0.002346418 +46 0.003571759 +47 0.001652091 +48 0.0005360959 +49 -0.0005798994 +50 -0.0007677161 +51 -0.001932228 +52 -0.003096741 +53 -0.001706364 +54 -0.003088889 +55 -0.004471414 +56 -0.003105116 +57 -0.005609406 +58 -0.008113696 +59 -0.006731371 +Maximum potential change = 0.001724448 +Maximum charge distribution change = 0.0009582381 + +Current early stop count is: 0 + +Starting outer iteration number: 227 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998678 +2 4.000255 +3 0 +4 3.999079 +5 4.00029 +6 0 +7 3.999447 +8 3.999724 +9 0 +10 4.000538 +11 3.997785 +12 0 +13 4.000647 +14 3.996023 +15 0 +16 4.000487 +17 3.99396 +18 0 +19 4.000733 +20 3.99002 +21 0 +22 4.001836 +23 3.982335 +24 0 +25 4.003401 +26 3.970614 +27 0 +28 4.006935 +29 3.945401 +30 0 +31 4.011528 +32 3.848884 +33 0 +34 4.008359 +35 3.11036 +36 0 +37 33.3079 +38 14.77108 +39 28.75235 +40 0 +41 14.03098 +42 28.5219 +43 0 +44 13.80367 +45 28.42579 +46 0 +47 13.78551 +48 28.4115 +49 0 +50 13.81539 +51 28.42305 +52 0 +53 13.8245 +54 28.42364 +55 0 +56 13.83727 +57 28.43315 +58 0 +59 13.84411 +60 28.45237 + +Charge difference profile (A^-1): +1 0.0001708511 +2 -0.001456592 +3 0 +4 -0.0002216535 +5 -0.001504996 +6 0 +7 -0.0005985169 +8 -0.0009251882 +9 0 +10 -0.001681235 +11 0.001000031 +12 0 +13 -0.001798827 +14 0.002775372 +15 0 +16 -0.001629654 +17 0.004825116 +18 0 +19 -0.00188454 +20 0.008778707 +21 0 +22 -0.002979218 +23 0.01645031 +24 0 +25 -0.004552895 +26 0.02818511 +27 0 +28 -0.008077531 +29 0.05338427 +30 0 +31 -0.01267913 +32 0.1499151 +33 0 +34 -0.009501709 +35 0.8884247 +36 0 +37 -4.885326 +38 -0.9547791 +39 -0.3269657 +40 0 +41 -0.2206342 +42 -0.09933366 +43 0 +44 0.01263446 +45 -0.000396621 +46 0 +47 0.02483962 +48 0.01107273 +49 0 +50 0.0009131451 +51 0.002336767 +52 0 +53 -0.01415324 +54 -0.001071808 +55 0 +56 -0.02096411 +57 -0.007762613 +58 0 +59 -0.03376383 +60 -0.02979997 + + +Inner cycle number 1: +Max det_pot = 0.006876229 + +Inner cycle number 2: +Max det_pot = 0.001855542 + +Inner cycle number 3: +Max det_pot = 0.001682903 + +Inner cycle number 4: +Max det_pot = 0.001525266 + +Inner cycle number 5: +Max det_pot = 0.001381489 + +Inner cycle number 6: +Max det_pot = 0.001250516 + +Inner cycle number 7: +Max det_pot = 0.001131343 + +Inner cycle number 8: +Max det_pot = 0.001023019 + +Inner cycle number 9: +Max det_pot = 0.0009246488 + +Inner cycle number 10: +Max det_pot = 0.0008353955 + +Inner cycle number 11: +Max det_pot = 0.000754477 + +Inner cycle number 12: +Max det_pot = 0.0006811668 + +Inner cycle number 13: +Max det_pot = 0.0006147922 + +Inner cycle number 14: +Max det_pot = 0.000554732 + +Inner cycle number 15: +Max det_pot = 0.000500414 + +Inner cycle number 16: +Max det_pot = 0.0004513125 +... converged at inner iteration number: 16 + +Converged potential from Poisson solver (V): +0 -0.0009393689 +1 -0.0009840773 +2 -0.0009575348 +3 -0.0009674737 +4 -0.001008914 +5 -0.0009529011 +6 -0.0009295316 +7 -0.0008881759 +8 -0.0007732167 +9 -0.0006746039 +10 -0.0004103968 +11 -0.0002121176 +12 4.879076e-06 +13 0.0004644179 +14 0.0007805258 +15 0.001175024 +16 0.001912711 +17 0.00249747 +18 0.003271527 +19 0.004635523 +20 0.005806591 +21 0.007366713 +22 0.01000305 +23 0.01218576 +24 0.01500707 +25 0.0194108 +26 0.02243558 +27 0.02601897 +28 0.03092329 +29 0.03017233 +30 0.0285271 +31 0.02501469 +32 -0.0004350754 +33 -0.03073142 +34 -0.07153791 +35 -0.2267019 +36 -0.4943599 +37 -0.3144052 +38 -0.1129569 +39 -0.08017416 +40 -0.04739138 +41 -0.01636448 +42 -0.007990404 +43 0.0003836769 +44 0.001122153 +45 0.002354661 +46 0.003587169 +47 0.001661534 +48 0.0005440379 +49 -0.0005734579 +50 -0.0007688572 +51 -0.001935053 +52 -0.003101248 +53 -0.001714685 +54 -0.003099308 +55 -0.004483931 +56 -0.003120823 +57 -0.00562886 +58 -0.008136898 +59 -0.006758346 +Maximum potential change = 0.001721242 +Maximum charge distribution change = 0.001050209 + +Current early stop count is: 0 + +Starting outer iteration number: 228 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998679 +2 4.000222 +3 0 +4 3.999081 +5 4.000238 +6 0 +7 3.999449 +8 3.999657 +9 0 +10 4.000541 +11 3.997726 +12 0 +13 4.00065 +14 3.995956 +15 0 +16 4.000491 +17 3.993871 +18 0 +19 4.000741 +20 3.989913 +21 0 +22 4.001853 +23 3.982241 +24 0 +25 4.003433 +26 3.970503 +27 0 +28 4.006984 +29 3.945274 +30 0 +31 4.011574 +32 3.848676 +33 0 +34 4.008363 +35 3.109903 +36 0 +37 33.30723 +38 14.77018 +39 28.75258 +40 0 +41 14.03144 +42 28.52218 +43 0 +44 13.80377 +45 28.42584 +46 0 +47 13.78547 +48 28.41149 +49 0 +50 13.81532 +51 28.42303 +52 0 +53 13.82446 +54 28.42363 +55 0 +56 13.83724 +57 28.43314 +58 0 +59 13.84408 +60 28.45235 + +Charge difference profile (A^-1): +1 0.0001692354 +2 -0.001423032 +3 0 +4 -0.0002235506 +5 -0.001453322 +6 0 +7 -0.0006003851 +8 -0.0008587798 +9 0 +10 -0.001683625 +11 0.00105894 +12 0 +13 -0.001802058 +14 0.002842494 +15 0 +16 -0.001634347 +17 0.004913875 +18 0 +19 -0.001892637 +20 0.008885665 +21 0 +22 -0.002995657 +23 0.01654409 +24 0 +25 -0.004584676 +26 0.0282958 +27 0 +28 -0.008126846 +29 0.05351088 +30 0 +31 -0.01272608 +32 0.1501224 +33 0 +34 -0.00950544 +35 0.8888823 +36 0 +37 -4.884661 +38 -0.9538781 +39 -0.3271937 +40 0 +41 -0.2210964 +42 -0.09961489 +43 0 +44 0.01253325 +45 -0.0004505749 +46 0 +47 0.02487463 +48 0.01108142 +49 0 +50 0.0009790684 +51 0.002362167 +52 0 +53 -0.01411673 +54 -0.001057979 +55 0 +56 -0.02093499 +57 -0.007751389 +58 0 +59 -0.03373679 +60 -0.02977836 + + +Inner cycle number 1: +Max det_pot = 0.006881242 + +Inner cycle number 2: +Max det_pot = 0.001852239 + +Inner cycle number 3: +Max det_pot = 0.001679884 + +Inner cycle number 4: +Max det_pot = 0.001522511 + +Inner cycle number 5: +Max det_pot = 0.001378978 + +Inner cycle number 6: +Max det_pot = 0.00124823 + +Inner cycle number 7: +Max det_pot = 0.001129264 + +Inner cycle number 8: +Max det_pot = 0.00102113 + +Inner cycle number 9: +Max det_pot = 0.0009229343 + +Inner cycle number 10: +Max det_pot = 0.0008338406 + +Inner cycle number 11: +Max det_pot = 0.0007530678 + +Inner cycle number 12: +Max det_pot = 0.0006798906 + +Inner cycle number 13: +Max det_pot = 0.0006136371 + +Inner cycle number 14: +Max det_pot = 0.0005536871 + +Inner cycle number 15: +Max det_pot = 0.0004994692 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000943366 +1 -0.0009873812 +2 -0.0009606909 +3 -0.0009705796 +4 -0.001011238 +5 -0.0009556233 +6 -0.0009319654 +7 -0.0008889211 +8 -0.0007744396 +9 -0.0006749617 +10 -0.0004086125 +11 -0.0002102792 +12 8.279602e-06 +13 0.0004708314 +14 0.0007876611 +15 0.001185273 +16 0.001927982 +17 0.002514479 +18 0.00329452 +19 0.00466683 +20 0.005841217 +21 0.007411035 +22 0.01005727 +23 0.01224187 +24 0.01507076 +25 0.01947677 +26 0.02248321 +27 0.02604602 +28 0.03091442 +29 0.03008829 +30 0.02834314 +31 0.02472063 +32 -0.0008873347 +33 -0.03139879 +34 -0.07237928 +35 -0.2277853 +36 -0.4958608 +37 -0.3154809 +38 -0.1136177 +39 -0.08065207 +40 -0.04768642 +41 -0.0164885 +42 -0.008065369 +43 0.0003577661 +44 0.00112311 +45 0.002362617 +46 0.003602124 +47 0.001670729 +48 0.0005517913 +49 -0.0005671464 +50 -0.0007699346 +51 -0.001937766 +52 -0.003105597 +53 -0.00172276 +54 -0.003109414 +55 -0.004496067 +56 -0.003136084 +57 -0.005647748 +58 -0.008159413 +59 -0.006784529 +Maximum potential change = 0.001673055 +Maximum charge distribution change = 0.001001147 + +Current early stop count is: 0 + +Starting outer iteration number: 229 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998681 +2 4.000155 +3 0 +4 3.999082 +5 4.000147 +6 0 +7 3.999451 +8 3.999548 +9 0 +10 4.000543 +11 3.997627 +12 0 +13 4.000654 +14 3.995846 +15 0 +16 4.000496 +17 3.993732 +18 0 +19 4.000749 +20 3.989752 +21 0 +22 4.001869 +23 3.982096 +24 0 +25 4.003465 +26 3.970336 +27 0 +28 4.007032 +29 3.945086 +30 0 +31 4.011618 +32 3.848407 +33 0 +34 4.008359 +35 3.109395 +36 0 +37 33.30659 +38 14.76931 +39 28.7528 +40 0 +41 14.0319 +42 28.52246 +43 0 +44 13.80387 +45 28.42589 +46 0 +47 13.78543 +48 28.41148 +49 0 +50 13.81525 +51 28.423 +52 0 +53 13.82443 +54 28.42361 +55 0 +56 13.83721 +57 28.43313 +58 0 +59 13.84406 +60 28.45233 + +Charge difference profile (A^-1): +1 0.0001676473 +2 -0.001355879 +3 0 +4 -0.0002253543 +5 -0.001362038 +6 0 +7 -0.0006021709 +8 -0.0007491318 +9 0 +10 -0.001685955 +11 0.001158049 +12 0 +13 -0.001805267 +14 0.002953049 +15 0 +16 -0.001639085 +17 0.005053163 +18 0 +19 -0.001900894 +20 0.009047107 +21 0 +22 -0.003012344 +23 0.01668921 +24 0 +25 -0.004616529 +26 0.02846215 +27 0 +28 -0.008175106 +29 0.05369924 +30 0 +31 -0.01276934 +32 0.1503917 +33 0 +34 -0.009502225 +35 0.8893898 +36 0 +37 -4.884019 +38 -0.9530074 +39 -0.3274158 +40 0 +41 -0.2215496 +42 -0.09988966 +43 0 +44 0.01243518 +45 -0.0005029082 +46 0 +47 0.02491383 +48 0.0110917 +49 0 +50 0.001051921 +51 0.002388818 +52 0 +53 -0.01407773 +54 -0.001042988 +55 0 +56 -0.02090559 +57 -0.007739563 +58 0 +59 -0.03371672 +60 -0.02975826 + + +Inner cycle number 1: +Max det_pot = 0.006863547 + +Inner cycle number 2: +Max det_pot = 0.001849042 + +Inner cycle number 3: +Max det_pot = 0.001676963 + +Inner cycle number 4: +Max det_pot = 0.001519845 + +Inner cycle number 5: +Max det_pot = 0.001376548 + +Inner cycle number 6: +Max det_pot = 0.001246018 + +Inner cycle number 7: +Max det_pot = 0.001127252 + +Inner cycle number 8: +Max det_pot = 0.001019302 + +Inner cycle number 9: +Max det_pot = 0.0009212756 + +Inner cycle number 10: +Max det_pot = 0.0008323363 + +Inner cycle number 11: +Max det_pot = 0.0007517046 + +Inner cycle number 12: +Max det_pot = 0.000678656 + +Inner cycle number 13: +Max det_pot = 0.0006125197 + +Inner cycle number 14: +Max det_pot = 0.0005526762 + +Inner cycle number 15: +Max det_pot = 0.0004985552 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000947266 +1 -0.0009904248 +2 -0.0009638423 +3 -0.0009736338 +4 -0.001013224 +5 -0.0009582729 +6 -0.0009343059 +7 -0.0008892808 +8 -0.0007755327 +9 -0.0006752333 +10 -0.0004064757 +11 -0.0002082828 +12 1.177526e-05 +13 0.0004776549 +14 0.0007950559 +15 0.001195645 +16 0.001943779 +17 0.002531949 +18 0.003317656 +19 0.004698744 +20 0.005876548 +21 0.007455357 +22 0.01011196 +23 0.01229872 +24 0.01513406 +25 0.01954278 +26 0.02253087 +27 0.02607201 +28 0.03090459 +29 0.03000182 +30 0.02815817 +31 0.02442454 +32 -0.001346466 +33 -0.03206458 +34 -0.07322306 +35 -0.228871 +36 -0.4973636 +37 -0.3165588 +38 -0.1142812 +39 -0.08113208 +40 -0.04798297 +41 -0.01661338 +42 -0.008140924 +43 0.0003315311 +44 0.001123983 +45 0.002370543 +46 0.003617103 +47 0.001679969 +48 0.0005596075 +49 -0.0005607538 +50 -0.0007709826 +51 -0.001940451 +52 -0.003109919 +53 -0.001730844 +54 -0.003119525 +55 -0.004508206 +56 -0.003151382 +57 -0.005666675 +58 -0.008181968 +59 -0.006810756 +Maximum potential change = 0.001670099 +Maximum charge distribution change = 0.0009674317 + +Current early stop count is: 0 + +Starting outer iteration number: 230 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998682 +2 4.00006 +3 0 +4 3.999084 +5 4.000023 +6 0 +7 3.999452 +8 3.999402 +9 0 +10 4.000545 +11 3.997495 +12 0 +13 4.000657 +14 3.995699 +15 0 +16 4.000501 +17 3.993551 +18 0 +19 4.000757 +20 3.989545 +21 0 +22 4.001886 +23 3.981908 +24 0 +25 4.003497 +26 3.970123 +27 0 +28 4.00708 +29 3.944845 +30 0 +31 4.011661 +32 3.848081 +33 0 +34 4.008356 +35 3.108836 +36 0 +37 33.30603 +38 14.76848 +39 28.75304 +40 0 +41 14.03235 +42 28.52274 +43 0 +44 13.80396 +45 28.42594 +46 0 +47 13.78539 +48 28.41147 +49 0 +50 13.81517 +51 28.42297 +52 0 +53 13.82438 +54 28.4236 +55 0 +56 13.83717 +57 28.43312 +58 0 +59 13.84405 +60 28.45231 + +Charge difference profile (A^-1): +1 0.0001661006 +2 -0.001261508 +3 0 +4 -0.00022704 +5 -0.001238351 +6 0 +7 -0.0006038343 +8 -0.0006038621 +9 0 +10 -0.001688159 +11 0.001290257 +12 0 +13 -0.001808354 +14 0.003099371 +15 0 +16 -0.001643704 +17 0.005234135 +18 0 +19 -0.001909051 +20 0.009253801 +21 0 +22 -0.003028931 +23 0.01687683 +24 0 +25 -0.004648242 +26 0.02867513 +27 0 +28 -0.008223037 +29 0.0539398 +30 0 +31 -0.01281219 +32 0.1507172 +33 0 +34 -0.009499154 +35 0.8899489 +36 0 +37 -4.883459 +38 -0.952183 +39 -0.3276544 +40 0 +41 -0.2220027 +42 -0.1001657 +43 0 +44 0.01234049 +45 -0.0005553204 +46 0 +47 0.02496038 +48 0.01110391 +49 0 +50 0.001134538 +51 0.002416882 +52 0 +53 -0.01403409 +54 -0.001025476 +55 0 +56 -0.02087309 +57 -0.007726548 +58 0 +59 -0.03370216 +60 -0.0297386 + + +Inner cycle number 1: +Max det_pot = 0.00684894 + +Inner cycle number 2: +Max det_pot = 0.001845908 + +Inner cycle number 3: +Max det_pot = 0.001674098 + +Inner cycle number 4: +Max det_pot = 0.00151723 + +Inner cycle number 5: +Max det_pot = 0.001374165 + +Inner cycle number 6: +Max det_pot = 0.001243849 + +Inner cycle number 7: +Max det_pot = 0.00112528 + +Inner cycle number 8: +Max det_pot = 0.00101751 + +Inner cycle number 9: +Max det_pot = 0.0009196491 + +Inner cycle number 10: +Max det_pot = 0.0008308612 + +Inner cycle number 11: +Max det_pot = 0.0007503678 + +Inner cycle number 12: +Max det_pot = 0.0006774454 + +Inner cycle number 13: +Max det_pot = 0.000611424 + +Inner cycle number 14: +Max det_pot = 0.000551685 + +Inner cycle number 15: +Max det_pot = 0.0004976591 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009510396 +1 -0.0009931045 +2 -0.0009669359 +3 -0.0009766125 +4 -0.001014754 +5 -0.0009607986 +6 -0.0009365271 +7 -0.0008891311 +8 -0.0007764576 +9 -0.000675392 +10 -0.0004038768 +11 -0.0002061156 +12 1.539515e-05 +13 0.0004849945 +14 0.0008026835 +15 0.001206177 +16 0.001960204 +17 0.002549774 +18 0.003340981 +19 0.004731334 +20 0.005912332 +21 0.007499734 +22 0.01016712 +23 0.01235587 +24 0.01519704 +25 0.01960881 +26 0.02257819 +27 0.02609698 +28 0.030894 +29 0.02991363 +30 0.02797216 +31 0.02412749 +32 -0.001808698 +33 -0.03272915 +34 -0.07406644 +35 -0.2299554 +36 -0.4988638 +37 -0.3176358 +38 -0.1149454 +39 -0.08161279 +40 -0.04828016 +41 -0.01673876 +42 -0.008216855 +43 0.0003050502 +44 0.001124769 +45 0.002378422 +46 0.003632074 +47 0.001689228 +48 0.0005674712 +49 -0.0005542857 +50 -0.000771997 +51 -0.001943096 +52 -0.003114195 +53 -0.001738912 +54 -0.00312961 +55 -0.004520309 +56 -0.003166673 +57 -0.005685589 +58 -0.008204506 +59 -0.006836951 +Maximum potential change = 0.0016672 +Maximum charge distribution change = 0.0009159531 + +Current early stop count is: 0 + +Starting outer iteration number: 231 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998684 +2 3.999953 +3 0 +4 3.999086 +5 3.999885 +6 0 +7 3.999454 +8 3.999242 +9 0 +10 4.000547 +11 3.997348 +12 0 +13 4.00066 +14 3.995537 +15 0 +16 4.000505 +17 3.993353 +18 0 +19 4.000765 +20 3.98932 +21 0 +22 4.001903 +23 3.981703 +24 0 +25 4.003528 +26 3.969892 +27 0 +28 4.007128 +29 3.944585 +30 0 +31 4.011703 +32 3.847736 +33 0 +34 4.008354 +35 3.108257 +36 0 +37 33.30562 +38 14.76776 +39 28.75332 +40 0 +41 14.0328 +42 28.52302 +43 0 +44 13.80405 +45 28.426 +46 0 +47 13.78532 +48 28.41145 +49 0 +50 13.81506 +51 28.42294 +52 0 +53 13.82432 +54 28.42357 +55 0 +56 13.83713 +57 28.4331 +58 0 +59 13.84404 +60 28.45229 + +Charge difference profile (A^-1): +1 0.0001646077 +2 -0.001154752 +3 0 +4 -0.0002285976 +5 -0.001100345 +6 0 +7 -0.0006053733 +8 -0.0004432572 +9 0 +10 -0.001690213 +11 0.00143702 +12 0 +13 -0.001811304 +14 0.003261157 +15 0 +16 -0.00164821 +17 0.005432252 +18 0 +19 -0.001917114 +20 0.009478869 +21 0 +22 -0.003045402 +23 0.01708201 +24 0 +25 -0.004679828 +26 0.02890697 +27 0 +28 -0.008270783 +29 0.0541996 +30 0 +31 -0.01285501 +32 0.1510628 +33 0 +34 -0.009496823 +35 0.8905279 +36 0 +37 -4.883051 +38 -0.9514551 +39 -0.3279345 +40 0 +41 -0.2224562 +42 -0.1004454 +43 0 +44 0.01225434 +45 -0.0006076707 +46 0 +47 0.02502336 +48 0.01111871 +49 0 +50 0.001241565 +51 0.002448969 +52 0 +53 -0.01397117 +54 -0.001002506 +55 0 +56 -0.02082747 +57 -0.007710157 +58 0 +59 -0.03368778 +60 -0.02971772 + + +Inner cycle number 1: +Max det_pot = 0.00683687 + +Inner cycle number 2: +Max det_pot = 0.00184288 + +Inner cycle number 3: +Max det_pot = 0.001671331 + +Inner cycle number 4: +Max det_pot = 0.001514705 + +Inner cycle number 5: +Max det_pot = 0.001371864 + +Inner cycle number 6: +Max det_pot = 0.001241754 + +Inner cycle number 7: +Max det_pot = 0.001123375 + +Inner cycle number 8: +Max det_pot = 0.00101578 + +Inner cycle number 9: +Max det_pot = 0.0009180785 + +Inner cycle number 10: +Max det_pot = 0.0008294368 + +Inner cycle number 11: +Max det_pot = 0.0007490769 + +Inner cycle number 12: +Max det_pot = 0.0006762763 + +Inner cycle number 13: +Max det_pot = 0.0006103659 + +Inner cycle number 14: +Max det_pot = 0.0005507279 + +Inner cycle number 15: +Max det_pot = 0.0004967937 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009546597 +1 -0.0009953955 +2 -0.0009699448 +3 -0.0009794934 +4 -0.001015806 +5 -0.0009631729 +6 -0.0009386049 +7 -0.0008884453 +8 -0.0007771894 +9 -0.0006754131 +10 -0.0004007879 +11 -0.0002037549 +12 1.916543e-05 +13 0.0004928795 +14 0.0008105648 +15 0.0012169 +16 0.001977288 +17 0.002567969 +18 0.00336453 +19 0.004764638 +20 0.005948567 +21 0.007544209 +22 0.0102228 +23 0.01241331 +24 0.01525976 +25 0.01967489 +26 0.02262514 +27 0.02612098 +28 0.03088267 +29 0.02982384 +30 0.02778507 +31 0.02382948 +32 -0.002273597 +33 -0.03339273 +34 -0.07490928 +35 -0.2310385 +36 -0.5003615 +37 -0.318712 +38 -0.1156105 +39 -0.08209423 +40 -0.04857799 +41 -0.01686465 +42 -0.008293155 +43 0.0002783355 +44 0.001125467 +45 0.002386263 +46 0.003647059 +47 0.001698509 +48 0.0005754 +49 -0.0005477086 +50 -0.0007729747 +51 -0.001945687 +52 -0.003118399 +53 -0.001746959 +54 -0.003139658 +55 -0.004532357 +56 -0.003181954 +57 -0.00570449 +58 -0.008227025 +59 -0.006863113 +Maximum potential change = 0.001664401 +Maximum charge distribution change = 0.0008087356 + +Current early stop count is: 0 + +Starting outer iteration number: 232 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998685 +2 3.999849 +3 0 +4 3.999087 +5 3.99975 +6 0 +7 3.999455 +8 3.999086 +9 0 +10 4.000549 +11 3.997205 +12 0 +13 4.000663 +14 3.99538 +15 0 +16 4.00051 +17 3.993162 +18 0 +19 4.000774 +20 3.989103 +21 0 +22 4.001919 +23 3.981505 +24 0 +25 4.00356 +26 3.969669 +27 0 +28 4.007176 +29 3.94434 +30 0 +31 4.011747 +32 3.847407 +33 0 +34 4.008353 +35 3.107691 +36 0 +37 33.30533 +38 14.76715 +39 28.75365 +40 0 +41 14.03327 +42 28.5233 +43 0 +44 13.80415 +45 28.42606 +46 0 +47 13.78526 +48 28.41144 +49 0 +50 13.8149 +51 28.4229 +52 0 +53 13.82417 +54 28.42353 +55 0 +56 13.83698 +57 28.43306 +58 0 +59 13.84393 +60 28.45225 + +Charge difference profile (A^-1): +1 0.0001629959 +2 -0.001049905 +3 0 +4 -0.0002302453 +5 -0.0009655964 +6 0 +7 -0.0006070351 +8 -0.0002871784 +9 0 +10 -0.001692336 +11 0.001580311 +12 0 +13 -0.001814363 +14 0.003418572 +15 0 +16 -0.00165291 +17 0.005623214 +18 0 +19 -0.001925416 +20 0.009695651 +21 0 +22 -0.003062064 +23 0.01728017 +24 0 +25 -0.004711632 +26 0.02913012 +27 0 +28 -0.008318758 +29 0.05444493 +30 0 +31 -0.01289827 +32 0.1513913 +33 0 +34 -0.009495547 +35 0.8910937 +36 0 +37 -4.882763 +38 -0.9508495 +39 -0.3282618 +40 0 +41 -0.2229234 +42 -0.100731 +43 0 +44 0.01215092 +45 -0.0006686848 +46 0 +47 0.02508549 +48 0.01113361 +49 0 +50 0.00140464 +51 0.002491553 +52 0 +53 -0.01382244 +54 -0.0009635046 +55 0 +56 -0.02067731 +57 -0.007672855 +58 0 +59 -0.03358124 +60 -0.02967997 + + +Inner cycle number 1: +Max det_pot = 0.006826967 + +Inner cycle number 2: +Max det_pot = 0.001839938 + +Inner cycle number 3: +Max det_pot = 0.001668643 + +Inner cycle number 4: +Max det_pot = 0.001512252 + +Inner cycle number 5: +Max det_pot = 0.001369628 + +Inner cycle number 6: +Max det_pot = 0.001239719 + +Inner cycle number 7: +Max det_pot = 0.001121524 + +Inner cycle number 8: +Max det_pot = 0.001014098 + +Inner cycle number 9: +Max det_pot = 0.0009165525 + +Inner cycle number 10: +Max det_pot = 0.0008280529 + +Inner cycle number 11: +Max det_pot = 0.0007478228 + +Inner cycle number 12: +Max det_pot = 0.0006751406 + +Inner cycle number 13: +Max det_pot = 0.000609338 + +Inner cycle number 14: +Max det_pot = 0.0005497981 + +Inner cycle number 15: +Max det_pot = 0.000495953 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009581084 +1 -0.0009973308 +2 -0.0009728483 +3 -0.0009822604 +4 -0.001016424 +5 -0.0009653765 +6 -0.0009405223 +7 -0.0008872772 +8 -0.0007777114 +9 -0.0006752789 +10 -0.0003972546 +11 -0.0002011857 +12 2.310463e-05 +13 0.0005012583 +14 0.000818713 +15 0.001227835 +16 0.001994964 +17 0.002586542 +18 0.003388329 +19 0.004798582 +20 0.005985242 +21 0.007588812 +22 0.01027892 +23 0.012471 +24 0.01532225 +25 0.01974096 +26 0.02267173 +27 0.02614404 +28 0.03087051 +29 0.02973252 +30 0.02759689 +31 0.02353037 +32 -0.002740814 +33 -0.03405549 +34 -0.07575163 +35 -0.2321205 +36 -0.5018567 +37 -0.3197875 +38 -0.1162763 +39 -0.08257641 +40 -0.04887649 +41 -0.01699104 +42 -0.00836984 +43 0.0002513608 +44 0.001126071 +45 0.002394062 +46 0.003662053 +47 0.001707811 +48 0.0005834322 +49 -0.0005409464 +50 -0.0007739079 +51 -0.001948159 +52 -0.00312241 +53 -0.001754975 +54 -0.003149589 +55 -0.004544203 +56 -0.003197211 +57 -0.005723302 +58 -0.008249393 +59 -0.006889229 +Maximum potential change = 0.001661681 +Maximum charge distribution change = 0.0006729497 + +Current early stop count is: 0 + +Starting outer iteration number: 233 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998687 +2 3.999755 +3 0 +4 3.999089 +5 3.999631 +6 0 +7 3.999457 +8 3.998948 +9 0 +10 4.000551 +11 3.997077 +12 0 +13 4.000666 +14 3.995241 +15 0 +16 4.000514 +17 3.992995 +18 0 +19 4.000782 +20 3.988913 +21 0 +22 4.001936 +23 3.98133 +24 0 +25 4.003591 +26 3.969473 +27 0 +28 4.007223 +29 3.944134 +30 0 +31 4.011789 +32 3.847123 +33 0 +34 4.008352 +35 3.107162 +36 0 +37 33.30465 +38 14.76636 +39 28.75388 +40 0 +41 14.03375 +42 28.52358 +43 0 +44 13.80436 +45 28.42615 +46 0 +47 13.78536 +48 28.41144 +49 0 +50 13.81489 +51 28.42288 +52 0 +53 13.82414 +54 28.42352 +55 0 +56 13.83685 +57 28.43303 +58 0 +59 13.84378 +60 28.45221 + +Charge difference profile (A^-1): +1 0.0001614822 +2 -0.0009566658 +3 0 +4 -0.0002316876 +5 -0.0008461151 +6 0 +7 -0.000608453 +8 -0.0001492996 +9 0 +10 -0.001694224 +11 0.001707951 +12 0 +13 -0.001817169 +14 0.003558066 +15 0 +16 -0.001657303 +17 0.005789909 +18 0 +19 -0.001933399 +20 0.009885535 +21 0 +22 -0.00307841 +23 0.01745448 +24 0 +25 -0.004743072 +26 0.02932577 +27 0 +28 -0.008366162 +29 0.05465121 +30 0 +31 -0.01294098 +32 0.1516753 +33 0 +34 -0.009494441 +35 0.8916228 +36 0 +37 -4.882081 +38 -0.9500549 +39 -0.328488 +40 0 +41 -0.2234065 +42 -0.1010102 +43 0 +44 0.01194072 +45 -0.0007571529 +46 0 +47 0.02498823 +48 0.0111287 +49 0 +50 0.0014158 +51 0.00250938 +52 0 +53 -0.01378975 +54 -0.0009457605 +55 0 +56 -0.02055004 +57 -0.007638647 +58 0 +59 -0.0334362 +60 -0.02963704 + + +Inner cycle number 1: +Max det_pot = 0.006818922 + +Inner cycle number 2: +Max det_pot = 0.001836756 + +Inner cycle number 3: +Max det_pot = 0.001665734 + +Inner cycle number 4: +Max det_pot = 0.001509598 + +Inner cycle number 5: +Max det_pot = 0.001367209 + +Inner cycle number 6: +Max det_pot = 0.001237517 + +Inner cycle number 7: +Max det_pot = 0.001119522 + +Inner cycle number 8: +Max det_pot = 0.00101228 + +Inner cycle number 9: +Max det_pot = 0.0009149018 + +Inner cycle number 10: +Max det_pot = 0.0008265559 + +Inner cycle number 11: +Max det_pot = 0.0007464662 + +Inner cycle number 12: +Max det_pot = 0.000673912 + +Inner cycle number 13: +Max det_pot = 0.0006082261 + +Inner cycle number 14: +Max det_pot = 0.0005487923 + +Inner cycle number 15: +Max det_pot = 0.0004950437 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009613761 +1 -0.0009989771 +2 -0.000975634 +3 -0.0009849022 +4 -0.001016699 +5 -0.0009673991 +6 -0.0009422677 +7 -0.0008857284 +8 -0.0007780169 +9 -0.0006749765 +10 -0.0003933647 +11 -0.0001984014 +12 2.722591e-05 +13 0.0005100323 +14 0.0008271322 +15 0.001238997 +16 0.002013104 +17 0.002605486 +18 0.003412394 +19 0.004833026 +20 0.00602234 +21 0.007633567 +22 0.01033536 +23 0.01252892 +24 0.01538452 +25 0.01980688 +26 0.02271792 +27 0.02616618 +28 0.0308573 +29 0.02963974 +30 0.02740757 +31 0.02322993 +32 -0.003210076 +33 -0.03471759 +34 -0.07659363 +35 -0.2332012 +36 -0.5033493 +37 -0.3208621 +38 -0.1169429 +39 -0.08305931 +40 -0.04917567 +41 -0.01711794 +42 -0.008446983 +43 0.0002239755 +44 0.001126561 +45 0.002401695 +46 0.003676828 +47 0.001717119 +48 0.0005914464 +49 -0.0005342263 +50 -0.0007748153 +51 -0.001950612 +52 -0.003126409 +53 -0.001762976 +54 -0.003159436 +55 -0.004555896 +56 -0.003212445 +57 -0.005742007 +58 -0.008271569 +59 -0.006915297 +Maximum potential change = 0.001658738 +Maximum charge distribution change = 0.0008829311 + +Current early stop count is: 0 + +Starting outer iteration number: 234 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998693 +2 3.999679 +3 0 +4 3.999095 +5 3.999534 +6 0 +7 3.999463 +8 3.998836 +9 0 +10 4.000558 +11 3.996972 +12 0 +13 4.000673 +14 3.995127 +15 0 +16 4.000525 +17 3.992864 +18 0 +19 4.000796 +20 3.988762 +21 0 +22 4.001958 +23 3.98119 +24 0 +25 4.003629 +26 3.969317 +27 0 +28 4.007277 +29 3.943987 +30 0 +31 4.011839 +32 3.846908 +33 0 +34 4.008358 +35 3.106686 +36 0 +37 33.30522 +38 14.76653 +39 28.75452 +40 0 +41 14.03435 +42 28.52392 +43 0 +44 13.80481 +45 28.42632 +46 0 +47 13.78573 +48 28.4115 +49 0 +50 13.81514 +51 28.42291 +52 0 +53 13.82436 +54 28.42354 +55 0 +56 13.83702 +57 28.43305 +58 0 +59 13.84397 +60 28.45222 + +Charge difference profile (A^-1): +1 0.0001557621 +2 -0.0008806614 +3 0 +4 -0.0002378337 +5 -0.0007489604 +6 0 +7 -0.0006149214 +8 -3.787203e-05 +9 0 +10 -0.001700846 +11 0.001812993 +12 0 +13 -0.001825033 +14 0.003671665 +15 0 +16 -0.001667427 +17 0.005921323 +18 0 +19 -0.001947455 +20 0.01003674 +21 0 +22 -0.003100552 +23 0.01759452 +24 0 +25 -0.00478064 +26 0.02948203 +27 0 +28 -0.008420346 +29 0.05479764 +30 0 +31 -0.01299108 +32 0.1518901 +33 0 +34 -0.009500716 +35 0.8920985 +36 0 +37 -4.882647 +38 -0.9502256 +39 -0.3291295 +40 0 +41 -0.2240054 +42 -0.1013547 +43 0 +44 0.01149119 +45 -0.0009285406 +46 0 +47 0.02461298 +48 0.01107088 +49 0 +50 0.001160775 +51 0.002479257 +52 0 +53 -0.01401305 +54 -0.0009746417 +55 0 +56 -0.02072324 +57 -0.007662406 +58 0 +59 -0.03362547 +60 -0.02964751 + + +Inner cycle number 1: +Max det_pot = 0.006812986 + +Inner cycle number 2: +Max det_pot = 0.001834381 + +Inner cycle number 3: +Max det_pot = 0.001663565 + +Inner cycle number 4: +Max det_pot = 0.001507618 + +Inner cycle number 5: +Max det_pot = 0.001365405 + +Inner cycle number 6: +Max det_pot = 0.001235875 + +Inner cycle number 7: +Max det_pot = 0.001118028 + +Inner cycle number 8: +Max det_pot = 0.001010923 + +Inner cycle number 9: +Max det_pot = 0.0009136705 + +Inner cycle number 10: +Max det_pot = 0.0008254393 + +Inner cycle number 11: +Max det_pot = 0.0007454544 + +Inner cycle number 12: +Max det_pot = 0.0006729958 + +Inner cycle number 13: +Max det_pot = 0.0006073968 + +Inner cycle number 14: +Max det_pot = 0.0005480422 + +Inner cycle number 15: +Max det_pot = 0.0004943655 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009644875 +1 -0.001000418 +2 -0.0009783003 +3 -0.0009874421 +4 -0.001016738 +5 -0.0009692438 +6 -0.0009438679 +7 -0.0008839252 +8 -0.0007781128 +9 -0.0006745291 +10 -0.0003892266 +11 -0.0001954079 +12 3.150388e-05 +13 0.0005190788 +14 0.0008358125 +15 0.001250356 +16 0.002031546 +17 0.002624783 +18 0.003436696 +19 0.004867793 +20 0.006059827 +21 0.007678449 +22 0.01039197 +23 0.01258703 +24 0.01544656 +25 0.01987245 +26 0.02276366 +27 0.02618737 +28 0.03084278 +29 0.02954551 +30 0.02721704 +31 0.02292784 +32 -0.003681187 +33 -0.03537924 +34 -0.07743555 +35 -0.2342812 +36 -0.50484 +37 -0.3219371 +38 -0.1176106 +39 -0.08354314 +40 -0.0494757 +41 -0.0172454 +42 -0.008524772 +43 0.0001958522 +44 0.001126878 +45 0.002408943 +46 0.003691007 +47 0.001726395 +48 0.0005992435 +49 -0.0005279085 +50 -0.000775731 +51 -0.001953238 +52 -0.003130746 +53 -0.001770993 +54 -0.003169429 +55 -0.004567865 +56 -0.0032277 +57 -0.00576087 +58 -0.00829404 +59 -0.006941356 +Maximum potential change = 0.001656543 +Maximum charge distribution change = 0.0007128254 + +Current early stop count is: 0 + +Starting outer iteration number: 235 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99869 +2 3.999624 +3 0 +4 3.999091 +5 3.999464 +6 0 +7 3.999459 +8 3.998757 +9 0 +10 4.000555 +11 3.996893 +12 0 +13 4.000671 +14 3.995044 +15 0 +16 4.000523 +17 3.992776 +18 0 +19 4.000798 +20 3.988657 +21 0 +22 4.001968 +23 3.981089 +24 0 +25 4.003654 +26 3.969203 +27 0 +28 4.007318 +29 3.943909 +30 0 +31 4.011875 +32 3.846769 +33 0 +34 4.008351 +35 3.106273 +36 0 +37 33.30343 +38 14.76485 +39 28.75438 +40 0 +41 14.03465 +42 28.52412 +43 0 +44 13.80468 +45 28.42631 +46 0 +47 13.78543 +48 28.41143 +49 0 +50 13.81489 +51 28.42285 +52 0 +53 13.82423 +54 28.42349 +55 0 +56 13.83687 +57 28.43301 +58 0 +59 13.84388 +60 28.45217 + +Charge difference profile (A^-1): +1 0.0001585649 +2 -0.0008253622 +3 0 +4 -0.0002343056 +5 -0.0006787091 +6 0 +7 -0.0006110259 +8 4.162798e-05 +9 0 +10 -0.001697718 +11 0.001891817 +12 0 +13 -0.001822521 +14 0.003754487 +15 0 +16 -0.001665862 +17 0.006008755 +18 0 +19 -0.001949219 +20 0.01014123 +21 0 +22 -0.00311095 +23 0.01769561 +24 0 +25 -0.004805783 +26 0.0295956 +27 0 +28 -0.008460499 +29 0.0548755 +30 0 +31 -0.01302621 +32 0.1520296 +33 0 +34 -0.009493541 +35 0.892512 +36 0 +37 -4.880861 +38 -0.9485439 +39 -0.328989 +40 0 +41 -0.2242981 +42 -0.1015536 +43 0 +44 0.01162085 +45 -0.0009199098 +46 0 +47 0.024917 +48 0.01114138 +49 0 +50 0.001416106 +51 0.002535325 +52 0 +53 -0.01387868 +54 -0.0009186897 +55 0 +56 -0.0205724 +57 -0.007618225 +58 0 +59 -0.03352926 +60 -0.02959825 + + +Inner cycle number 1: +Max det_pot = 0.00680786 + +Inner cycle number 2: +Max det_pot = 0.001830517 + +Inner cycle number 3: +Max det_pot = 0.001660033 + +Inner cycle number 4: +Max det_pot = 0.001504396 + +Inner cycle number 5: +Max det_pot = 0.001362468 + +Inner cycle number 6: +Max det_pot = 0.001233201 + +Inner cycle number 7: +Max det_pot = 0.001115598 + +Inner cycle number 8: +Max det_pot = 0.001008715 + +Inner cycle number 9: +Max det_pot = 0.0009116665 + +Inner cycle number 10: +Max det_pot = 0.000823622 + +Inner cycle number 11: +Max det_pot = 0.0007438075 + +Inner cycle number 12: +Max det_pot = 0.0006715044 + +Inner cycle number 13: +Max det_pot = 0.000606047 + +Inner cycle number 14: +Max det_pot = 0.0005468213 + +Inner cycle number 15: +Max det_pot = 0.0004932616 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009673995 +1 -0.001001742 +2 -0.0009808443 +3 -0.0009898235 +4 -0.001016657 +5 -0.000970913 +6 -0.0009452644 +7 -0.0008820016 +8 -0.0007780064 +9 -0.0006738793 +10 -0.0003849499 +11 -0.0001922095 +12 3.599865e-05 +13 0.0005282695 +14 0.0008447455 +15 0.001261974 +16 0.002050109 +17 0.002644411 +18 0.0034613 +19 0.004902693 +20 0.00609767 +21 0.007723527 +22 0.01044859 +23 0.01264529 +24 0.01550844 +25 0.01993751 +26 0.02280893 +27 0.02620767 +28 0.03082669 +29 0.02944983 +30 0.02702533 +31 0.02262382 +32 -0.004153997 +33 -0.03604048 +34 -0.07827763 +35 -0.2353601 +36 -0.5063273 +37 -0.3230098 +38 -0.1182787 +39 -0.08402741 +40 -0.04977612 +41 -0.01737329 +42 -0.008602716 +43 0.0001678615 +44 0.001127157 +45 0.002416385 +46 0.003705613 +47 0.001735737 +48 0.0006072591 +49 -0.0005212184 +50 -0.0007765887 +51 -0.001955729 +52 -0.003134869 +53 -0.001778964 +54 -0.003179282 +55 -0.0045796 +56 -0.003242922 +57 -0.005779633 +58 -0.008316345 +59 -0.00696736 +Maximum potential change = 0.001652971 +Maximum charge distribution change = 0.001984615 + +Current early stop count is: 0 + +Starting outer iteration number: 236 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998696 +2 3.999602 +3 0 +4 3.999098 +5 3.999435 +6 0 +7 3.999466 +8 3.998727 +9 0 +10 4.000561 +11 3.996854 +12 0 +13 4.000679 +14 3.995008 +15 0 +16 4.000532 +17 3.992757 +18 0 +19 4.000811 +20 3.988624 +21 0 +22 4.00199 +23 3.981048 +24 0 +25 4.003691 +26 3.969156 +27 0 +28 4.00737 +29 3.943955 +30 0 +31 4.011923 +32 3.846772 +33 0 +34 4.008356 +35 3.105959 +36 0 +37 33.30332 +38 14.76455 +39 28.75483 +40 0 +41 14.03509 +42 28.52441 +43 0 +44 13.80488 +45 28.42643 +46 0 +47 13.78542 +48 28.41142 +49 0 +50 13.81482 +51 28.42285 +52 0 +53 13.82417 +54 28.42345 +55 0 +56 13.83676 +57 28.43297 +58 0 +59 13.84382 +60 28.45212 + +Charge difference profile (A^-1): +1 0.0001523702 +2 -0.0008029261 +3 0 +4 -0.0002404254 +5 -0.0006499989 +6 0 +7 -0.0006172018 +8 7.20466e-05 +9 0 +10 -0.001704317 +11 0.001930858 +12 0 +13 -0.001830128 +14 0.003790566 +15 0 +16 -0.001675215 +17 0.006028159 +18 0 +19 -0.001962329 +20 0.0101744 +21 0 +22 -0.003132389 +23 0.01773674 +24 0 +25 -0.004842388 +26 0.02964273 +27 0 +28 -0.008512844 +29 0.05483035 +30 0 +31 -0.01307429 +32 0.1520267 +33 0 +34 -0.009499076 +35 0.8928257 +36 0 +37 -4.880746 +38 -0.9482503 +39 -0.3294455 +40 0 +41 -0.2247427 +42 -0.1018418 +43 0 +44 0.01141859 +45 -0.001036898 +46 0 +47 0.02493119 +48 0.01114833 +49 0 +50 0.00148116 +51 0.002542959 +52 0 +53 -0.01382071 +54 -0.000878707 +55 0 +56 -0.02046143 +57 -0.007585782 +58 0 +59 -0.03347379 +60 -0.02955053 + + +Inner cycle number 1: +Max det_pot = 0.006805129 + +Inner cycle number 2: +Max det_pot = 0.001827732 + +Inner cycle number 3: +Max det_pot = 0.001657489 + +Inner cycle number 4: +Max det_pot = 0.001502074 + +Inner cycle number 5: +Max det_pot = 0.001360353 + +Inner cycle number 6: +Max det_pot = 0.001231276 + +Inner cycle number 7: +Max det_pot = 0.001113847 + +Inner cycle number 8: +Max det_pot = 0.001007125 + +Inner cycle number 9: +Max det_pot = 0.000910223 + +Inner cycle number 10: +Max det_pot = 0.000822313 + +Inner cycle number 11: +Max det_pot = 0.0007426214 + +Inner cycle number 12: +Max det_pot = 0.0006704302 + +Inner cycle number 13: +Max det_pot = 0.0006050749 + +Inner cycle number 14: +Max det_pot = 0.0005459419 + +Inner cycle number 15: +Max det_pot = 0.0004924666 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009701948 +1 -0.001003088 +2 -0.0009832863 +3 -0.0009921234 +4 -0.001016632 +5 -0.0009724353 +6 -0.0009465414 +7 -0.0008801626 +8 -0.0007777321 +9 -0.0006731046 +10 -0.0003807014 +11 -0.0001888357 +12 4.062766e-05 +13 0.0005374102 +14 0.0008538941 +15 0.001273756 +16 0.002068513 +17 0.002664315 +18 0.003486106 +19 0.004937435 +20 0.006135804 +21 0.007768711 +22 0.01050498 +23 0.01270363 +24 0.01557006 +25 0.0200018 +26 0.02285365 +27 0.02622694 +28 0.03080852 +29 0.02935265 +30 0.02683227 +31 0.02231729 +32 -0.004628445 +33 -0.03670157 +34 -0.07912036 +35 -0.2364385 +36 -0.5078124 +37 -0.3240824 +38 -0.1189477 +39 -0.08451245 +40 -0.0500772 +41 -0.01750171 +42 -0.008681135 +43 0.0001394403 +44 0.001127295 +45 0.002423712 +46 0.003720128 +47 0.001745088 +48 0.0006152914 +49 -0.0005145054 +50 -0.000777429 +51 -0.001958184 +52 -0.00313894 +53 -0.001786905 +54 -0.003189056 +55 -0.004591206 +56 -0.003258124 +57 -0.005798354 +58 -0.008338585 +59 -0.006993314 +Maximum potential change = 0.001650397 +Maximum charge distribution change = 0.0005071713 + +Current early stop count is: 0 + +Starting outer iteration number: 237 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998705 +2 3.999636 +3 0 +4 3.999106 +5 3.999478 +6 0 +7 3.999474 +8 3.998782 +9 0 +10 4.000571 +11 3.996881 +12 0 +13 4.000689 +14 3.995052 +15 0 +16 4.000545 +17 3.99286 +18 0 +19 4.000827 +20 3.988716 +21 0 +22 4.002014 +23 3.981106 +24 0 +25 4.003731 +26 3.969214 +27 0 +28 4.007426 +29 3.944226 +30 0 +31 4.011974 +32 3.847033 +33 0 +34 4.008366 +35 3.105819 +36 0 +37 33.3037 +38 14.76484 +39 28.75554 +40 0 +41 14.03556 +42 28.52473 +43 0 +44 13.80529 +45 28.42664 +46 0 +47 13.78549 +48 28.41145 +49 0 +50 13.8149 +51 28.4229 +52 0 +53 13.82414 +54 28.42341 +55 0 +56 13.83668 +57 28.43296 +58 0 +59 13.84377 +60 28.45206 + +Charge difference profile (A^-1): +1 0.0001436876 +2 -0.0008371351 +3 0 +4 -0.0002491784 +5 -0.0006934892 +6 0 +7 -0.0006261098 +8 1.68626e-05 +9 0 +10 -0.001713628 +11 0.001903994 +12 0 +13 -0.001840536 +14 0.003746773 +15 0 +16 -0.001687558 +17 0.005924466 +18 0 +19 -0.001978603 +20 0.01008279 +21 0 +22 -0.003156932 +23 0.0176789 +24 0 +25 -0.004882267 +26 0.029585 +27 0 +28 -0.008568492 +29 0.05455872 +30 0 +31 -0.01312605 +32 0.1517656 +33 0 +34 -0.009508467 +35 0.8929655 +36 0 +37 -4.881126 +38 -0.9485363 +39 -0.3301521 +40 0 +41 -0.2252141 +42 -0.1021648 +43 0 +44 0.01100721 +45 -0.001250099 +46 0 +47 0.02485628 +48 0.01112121 +49 0 +50 0.001402813 +51 0.002489159 +52 0 +53 -0.01378944 +54 -0.0008420489 +55 0 +56 -0.02037807 +57 -0.007569711 +58 0 +59 -0.03342587 +60 -0.02948901 + + +Inner cycle number 1: +Max det_pot = 0.006804571 + +Inner cycle number 2: +Max det_pot = 0.00182528 + +Inner cycle number 3: +Max det_pot = 0.001655248 + +Inner cycle number 4: +Max det_pot = 0.00150003 + +Inner cycle number 5: +Max det_pot = 0.00135849 + +Inner cycle number 6: +Max det_pot = 0.00122958 + +Inner cycle number 7: +Max det_pot = 0.001112305 + +Inner cycle number 8: +Max det_pot = 0.001005724 + +Inner cycle number 9: +Max det_pot = 0.000908952 + +Inner cycle number 10: +Max det_pot = 0.0008211604 + +Inner cycle number 11: +Max det_pot = 0.000741577 + +Inner cycle number 12: +Max det_pot = 0.0006694845 + +Inner cycle number 13: +Max det_pot = 0.000604219 + +Inner cycle number 14: +Max det_pot = 0.0005451677 + +Inner cycle number 15: +Max det_pot = 0.0004917667 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000972928 +1 -0.001004689 +2 -0.000985663 +3 -0.0009943802 +4 -0.001016956 +5 -0.0009738599 +6 -0.0009477453 +7 -0.0008787564 +8 -0.000777348 +9 -0.0006722435 +10 -0.0003767484 +11 -0.0001853339 +12 4.534752e-05 +13 0.0005461766 +14 0.0008631981 +15 0.001285638 +16 0.002086262 +17 0.002684404 +18 0.003511044 +19 0.004971514 +20 0.00617413 +21 0.007813945 +22 0.01056072 +23 0.01276196 +24 0.01563136 +25 0.02006488 +26 0.02289771 +27 0.02624509 +28 0.03078737 +29 0.02925384 +30 0.02663769 +31 0.02200719 +32 -0.005104568 +33 -0.03736271 +34 -0.07996462 +35 -0.2375172 +36 -0.5092955 +37 -0.3251555 +38 -0.1196178 +39 -0.08499837 +40 -0.05037894 +41 -0.01763066 +42 -0.008760163 +43 0.0001103369 +44 0.001127232 +45 0.002430848 +46 0.003734464 +47 0.001754429 +48 0.0006232405 +49 -0.0005079483 +50 -0.0007782923 +51 -0.001960639 +52 -0.003142986 +53 -0.001794818 +54 -0.003198768 +55 -0.004602718 +56 -0.003273316 +57 -0.00581704 +58 -0.008360764 +59 -0.007019208 +Maximum potential change = 0.001648131 +Maximum charge distribution change = 0.0007851342 + +Current early stop count is: 0 + +Starting outer iteration number: 238 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998716 +2 3.999769 +3 0 +4 3.999117 +5 3.999645 +6 0 +7 3.999486 +8 3.998981 +9 0 +10 4.000583 +11 3.99702 +12 0 +13 4.000702 +14 3.99523 +15 0 +16 4.00056 +17 3.993167 +18 0 +19 4.000846 +20 3.989011 +21 0 +22 4.002042 +23 3.981325 +24 0 +25 4.003774 +26 3.969439 +27 0 +28 4.007484 +29 3.944862 +30 0 +31 4.01203 +32 3.847707 +33 0 +34 4.008379 +35 3.105957 +36 0 +37 33.30472 +38 14.76601 +39 28.75662 +40 0 +41 14.03607 +42 28.52514 +43 0 +44 13.80619 +45 28.42706 +46 0 +47 13.78572 +48 28.41159 +49 0 +50 13.81546 +51 28.42315 +52 0 +53 13.82419 +54 28.42344 +55 0 +56 13.83685 +57 28.43305 +58 0 +59 13.84379 +60 28.45202 + +Charge difference profile (A^-1): +1 0.0001327994 +2 -0.0009708357 +3 0 +4 -0.0002602607 +5 -0.0008603225 +6 0 +7 -0.0006374493 +8 -0.0001820155 +9 0 +10 -0.001725416 +11 0.001765071 +12 0 +13 -0.001853491 +14 0.00356881 +15 0 +16 -0.001702647 +17 0.00561814 +18 0 +19 -0.001997847 +20 0.009788032 +21 0 +22 -0.003184384 +23 0.01745956 +24 0 +25 -0.004925312 +26 0.0293593 +27 0 +28 -0.008627371 +29 0.05392289 +30 0 +31 -0.01318162 +32 0.1510918 +33 0 +34 -0.009521705 +35 0.8928281 +36 0 +37 -4.882153 +38 -0.9497048 +39 -0.3312337 +40 0 +41 -0.225718 +42 -0.1025732 +43 0 +44 0.01011121 +45 -0.001674086 +46 0 +47 0.02462843 +48 0.01097596 +49 0 +50 0.0008389985 +51 0.002238068 +52 0 +53 -0.01384105 +54 -0.0008747547 +55 0 +56 -0.02054868 +57 -0.007663914 +58 0 +59 -0.03343947 +60 -0.02945057 + + +Inner cycle number 1: +Max det_pot = 0.006806813 + +Inner cycle number 2: +Max det_pot = 0.001823262 + +Inner cycle number 3: +Max det_pot = 0.001653404 + +Inner cycle number 4: +Max det_pot = 0.001498347 + +Inner cycle number 5: +Max det_pot = 0.001356957 + +Inner cycle number 6: +Max det_pot = 0.001228185 + +Inner cycle number 7: +Max det_pot = 0.001111036 + +Inner cycle number 8: +Max det_pot = 0.001004572 + +Inner cycle number 9: +Max det_pot = 0.0009079063 + +Inner cycle number 10: +Max det_pot = 0.0008202122 + +Inner cycle number 11: +Max det_pot = 0.0007407178 + +Inner cycle number 12: +Max det_pot = 0.0006687064 + +Inner cycle number 13: +Max det_pot = 0.0006035148 + +Inner cycle number 14: +Max det_pot = 0.0005445308 + +Inner cycle number 15: +Max det_pot = 0.0004911909 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009756968 +1 -0.001006949 +2 -0.0009880446 +3 -0.0009966639 +4 -0.001018126 +5 -0.0009752763 +6 -0.000948959 +7 -0.0008783556 +8 -0.0007769555 +9 -0.0006713653 +10 -0.0003735389 +11 -0.0001817877 +12 5.008068e-05 +13 0.0005540341 +14 0.0008725527 +15 0.001297508 +16 0.002102551 +17 0.002704525 +18 0.003535996 +19 0.005004128 +20 0.00621249 +21 0.00785913 +22 0.01061519 +23 0.01282015 +24 0.01569224 +25 0.02012609 +26 0.02294096 +27 0.02626191 +28 0.0307618 +29 0.02915315 +30 0.02644133 +31 0.02169191 +32 -0.005582539 +33 -0.03802419 +34 -0.08081177 +35 -0.2385971 +36 -0.5107769 +37 -0.3262301 +38 -0.1202892 +39 -0.08548528 +40 -0.0506814 +41 -0.01776021 +42 -0.008840162 +43 7.988767e-05 +44 0.001126823 +45 0.002437619 +46 0.003748415 +47 0.001763677 +48 0.0006307268 +49 -0.0005022235 +50 -0.0007793157 +51 -0.00196322 +52 -0.003147124 +53 -0.001802751 +54 -0.003208624 +55 -0.004614497 +56 -0.003288576 +57 -0.005835773 +58 -0.008382971 +59 -0.00704506 +Maximum potential change = 0.001646266 +Maximum charge distribution change = 0.001298328 + +Current early stop count is: 0 + +Starting outer iteration number: 239 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998711 +2 3.999643 +3 0 +4 3.999112 +5 3.999506 +6 0 +7 3.99948 +8 3.998837 +9 0 +10 4.000577 +11 3.996878 +12 0 +13 4.000697 +14 3.995084 +15 0 +16 4.000556 +17 3.993019 +18 0 +19 4.000846 +20 3.988856 +21 0 +22 4.00205 +23 3.981177 +24 0 +25 4.003797 +26 3.969293 +27 0 +28 4.007523 +29 3.944727 +30 0 +31 4.012064 +32 3.847518 +33 0 +34 4.008372 +35 3.105512 +36 0 +37 33.3033 +38 14.76462 +39 28.75657 +40 0 +41 14.03647 +42 28.52546 +43 0 +44 13.80661 +45 28.42724 +46 0 +47 13.78569 +48 28.41169 +49 0 +50 13.81597 +51 28.42336 +52 0 +53 13.82422 +54 28.42352 +55 0 +56 13.83724 +57 28.43322 +58 0 +59 13.84381 +60 28.45203 + +Charge difference profile (A^-1): +1 0.0001377381 +2 -0.0008446656 +3 0 +4 -0.0002545069 +5 -0.0007215129 +6 0 +7 -0.0006314407 +8 -3.826641e-05 +9 0 +10 -0.001720334 +11 0.001906567 +12 0 +13 -0.001848952 +14 0.00371417 +15 0 +16 -0.001699159 +17 0.0057661 +18 0 +19 -0.001997882 +20 0.009942978 +21 0 +22 -0.003193252 +23 0.01760779 +24 0 +25 -0.004948793 +26 0.02950579 +27 0 +28 -0.008666116 +29 0.05405798 +30 0 +31 -0.01321577 +32 0.1512807 +33 0 +34 -0.009514646 +35 0.8932733 +36 0 +37 -4.880727 +38 -0.9483174 +39 -0.3311785 +40 0 +41 -0.2261261 +42 -0.1028936 +43 0 +44 0.009687428 +45 -0.001850367 +46 0 +47 0.02465568 +48 0.01087768 +49 0 +50 0.0003301461 +51 0.002032171 +52 0 +53 -0.01387637 +54 -0.0009534417 +55 0 +56 -0.0209424 +57 -0.007829646 +58 0 +59 -0.0334593 +60 -0.02946148 + + +Inner cycle number 1: +Max det_pot = 0.006807706 + +Inner cycle number 2: +Max det_pot = 0.001819683 + +Inner cycle number 3: +Max det_pot = 0.001650135 + +Inner cycle number 4: +Max det_pot = 0.001495364 + +Inner cycle number 5: +Max det_pot = 0.001354238 + +Inner cycle number 6: +Max det_pot = 0.00122571 + +Inner cycle number 7: +Max det_pot = 0.001108787 + +Inner cycle number 8: +Max det_pot = 0.001002528 + +Inner cycle number 9: +Max det_pot = 0.0009060517 + +Inner cycle number 10: +Max det_pot = 0.0008185304 + +Inner cycle number 11: +Max det_pot = 0.0007391938 + +Inner cycle number 12: +Max det_pot = 0.0006673264 + +Inner cycle number 13: +Max det_pot = 0.0006022659 + +Inner cycle number 14: +Max det_pot = 0.0005434011 + +Inner cycle number 15: +Max det_pot = 0.0004901695 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009782974 +1 -0.001008596 +2 -0.000990336 +3 -0.0009988065 +4 -0.001018641 +5 -0.0009765797 +6 -0.0009500068 +7 -0.0008772718 +8 -0.0007764428 +9 -0.0006703076 +10 -0.0003696958 +11 -0.0001781006 +12 5.500058e-05 +13 0.0005625756 +14 0.0008820651 +15 0.001309566 +16 0.002119635 +17 0.002724816 +18 0.003561165 +19 0.005037513 +20 0.006251015 +21 0.007904453 +22 0.01067021 +23 0.01287829 +24 0.0157529 +25 0.02018729 +26 0.02298351 +27 0.02627766 +28 0.03073568 +29 0.02905079 +30 0.02624346 +31 0.02137587 +32 -0.006062125 +33 -0.03868581 +34 -0.08165804 +35 -0.2396754 +36 -0.5122552 +37 -0.3273028 +38 -0.120961 +39 -0.08597272 +40 -0.05098443 +41 -0.01789029 +42 -0.00892072 +43 4.884903e-05 +44 0.001126256 +45 0.002444314 +46 0.003762372 +47 0.001772873 +48 0.0006378483 +49 -0.000497176 +50 -0.0007804547 +51 -0.001965887 +52 -0.003151318 +53 -0.001810733 +54 -0.003218779 +55 -0.004626825 +56 -0.003303947 +57 -0.005854577 +58 -0.008405206 +59 -0.007070902 +Maximum potential change = 0.00164296 +Maximum charge distribution change = 0.001584055 + +Current early stop count is: 0 + +Starting outer iteration number: 240 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998706 +2 3.999453 +3 0 +4 3.999107 +5 3.999266 +6 0 +7 3.999475 +8 3.998556 +9 0 +10 4.000573 +11 3.996653 +12 0 +13 4.000694 +14 3.994819 +15 0 +16 4.000554 +17 3.99263 +18 0 +19 4.000847 +20 3.988458 +21 0 +22 4.00206 +23 3.980857 +24 0 +25 4.003822 +26 3.968958 +27 0 +28 4.007563 +29 3.944068 +30 0 +31 4.012099 +32 3.846716 +33 0 +34 4.008366 +35 3.104687 +36 0 +37 33.30131 +38 14.76233 +39 28.75612 +40 0 +41 14.03686 +42 28.52571 +43 0 +44 13.80652 +45 28.42717 +46 0 +47 13.78553 +48 28.4117 +49 0 +50 13.81602 +51 28.42336 +52 0 +53 13.8242 +54 28.42358 +55 0 +56 13.83748 +57 28.4333 +58 0 +59 13.8438 +60 28.45206 + +Charge difference profile (A^-1): +1 0.0001419682 +2 -0.0006538797 +3 0 +4 -0.0002496351 +5 -0.0004812155 +6 0 +7 -0.0006264397 +8 0.0002428752 +9 0 +10 -0.001716073 +11 0.00213169 +12 0 +13 -0.00184534 +14 0.003980066 +15 0 +16 -0.001696811 +17 0.006154583 +18 0 +19 -0.001999103 +20 0.01034079 +21 0 +22 -0.003203275 +23 0.01792807 +24 0 +25 -0.004973291 +26 0.02984081 +27 0 +28 -0.00870604 +29 0.05471682 +30 0 +31 -0.01325075 +32 0.1520828 +33 0 +34 -0.00950882 +35 0.894098 +36 0 +37 -4.878738 +38 -0.946028 +39 -0.3307272 +40 0 +41 -0.2265165 +42 -0.1031401 +43 0 +44 0.009780473 +45 -0.001785124 +46 0 +47 0.02481262 +48 0.01086974 +49 0 +50 0.0002777853 +51 0.002032229 +52 0 +53 -0.01385722 +54 -0.001006312 +55 0 +56 -0.0211798 +57 -0.007911192 +58 0 +59 -0.03345147 +60 -0.0294883 + + +Inner cycle number 1: +Max det_pot = 0.006807578 + +Inner cycle number 2: +Max det_pot = 0.001815746 + +Inner cycle number 3: +Max det_pot = 0.001646537 + +Inner cycle number 4: +Max det_pot = 0.001492081 + +Inner cycle number 5: +Max det_pot = 0.001351247 + +Inner cycle number 6: +Max det_pot = 0.001222987 + +Inner cycle number 7: +Max det_pot = 0.001106311 + +Inner cycle number 8: +Max det_pot = 0.00100028 + +Inner cycle number 9: +Max det_pot = 0.000904011 + +Inner cycle number 10: +Max det_pot = 0.0008166799 + +Inner cycle number 11: +Max det_pot = 0.000737517 + +Inner cycle number 12: +Max det_pot = 0.0006658079 + +Inner cycle number 13: +Max det_pot = 0.0006008917 + +Inner cycle number 14: +Max det_pot = 0.0005421581 + +Inner cycle number 15: +Max det_pot = 0.0004890458 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009806796 +1 -0.00100949 +2 -0.0009924807 +3 -0.001000776 +4 -0.001018219 +5 -0.0009776978 +6 -0.000950846 +7 -0.0008750795 +8 -0.0007757233 +9 -0.0006690431 +10 -0.0003650028 +11 -0.0001742107 +12 6.01444e-05 +13 0.0005721619 +14 0.0008918169 +15 0.00132189 +16 0.002138349 +17 0.002745415 +18 0.003586628 +19 0.005072519 +20 0.006289834 +21 0.007949969 +22 0.01072636 +23 0.01293648 +24 0.01581338 +25 0.02024914 +26 0.02302546 +27 0.02629252 +28 0.03071099 +29 0.02894707 +30 0.0260443 +31 0.02106142 +32 -0.006542969 +33 -0.03934745 +34 -0.08250159 +35 -0.2407506 +36 -0.5137303 +37 -0.3283726 +38 -0.1216331 +39 -0.08646058 +40 -0.05128802 +41 -0.01802085 +42 -0.009001474 +43 1.789876e-05 +44 0.001125686 +45 0.002451086 +46 0.003776485 +47 0.001782077 +48 0.0006449622 +49 -0.0004921529 +50 -0.0007815668 +51 -0.00196853 +52 -0.003155493 +53 -0.001818743 +54 -0.003229093 +55 -0.004639442 +56 -0.003319366 +57 -0.005873397 +58 -0.008427428 +59 -0.007096744 +Maximum potential change = 0.001639321 +Maximum charge distribution change = 0.002543785 + +Current early stop count is: 0 + +Starting outer iteration number: 241 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998705 +2 3.999317 +3 0 +4 3.999105 +5 3.999088 +6 0 +7 3.999473 +8 3.99834 +9 0 +10 4.000572 +11 3.996488 +12 0 +13 4.000693 +14 3.994617 +15 0 +16 4.000555 +17 3.992318 +18 0 +19 4.000852 +20 3.988136 +21 0 +22 4.002074 +23 3.980605 +24 0 +25 4.003849 +26 3.968691 +27 0 +28 4.007606 +29 3.943509 +30 0 +31 4.012137 +32 3.846019 +33 0 +34 4.008363 +35 3.103948 +36 0 +37 33.29976 +38 14.7604 +39 28.75583 +40 0 +41 14.03727 +42 28.52594 +43 0 +44 13.80633 +45 28.42708 +46 0 +47 13.78539 +48 28.41167 +49 0 +50 13.81585 +51 28.42327 +52 0 +53 13.82416 +54 28.42359 +55 0 +56 13.83754 +57 28.43331 +58 0 +59 13.84378 +60 28.45208 + +Charge difference profile (A^-1): +1 0.0001434697 +2 -0.0005180136 +3 0 +4 -0.0002476299 +5 -0.0003029314 +6 0 +7 -0.0006244093 +8 0.000458341 +9 0 +10 -0.001714633 +11 0.002297122 +12 0 +13 -0.001844696 +14 0.004181496 +15 0 +16 -0.00169764 +17 0.006467286 +18 0 +19 -0.002003617 +20 0.0106625 +21 0 +22 -0.003216472 +23 0.01817997 +24 0 +25 -0.005001124 +26 0.0301079 +27 0 +28 -0.008749129 +29 0.05527539 +30 0 +31 -0.01328885 +32 0.1527792 +33 0 +34 -0.00950632 +35 0.8948373 +36 0 +37 -4.877187 +38 -0.9440975 +39 -0.3304381 +40 0 +41 -0.2269195 +42 -0.1033707 +43 0 +44 0.009973069 +45 -0.001688802 +46 0 +47 0.02495538 +48 0.01089895 +49 0 +50 0.0004506343 +51 0.002121061 +52 0 +53 -0.01381741 +54 -0.00102474 +55 0 +56 -0.02123442 +57 -0.007916664 +58 0 +59 -0.03343168 +60 -0.02950715 + + +Inner cycle number 1: +Max det_pot = 0.006807255 + +Inner cycle number 2: +Max det_pot = 0.001812094 + +Inner cycle number 3: +Max det_pot = 0.0016432 + +Inner cycle number 4: +Max det_pot = 0.001489037 + +Inner cycle number 5: +Max det_pot = 0.001348472 + +Inner cycle number 6: +Max det_pot = 0.001220462 + +Inner cycle number 7: +Max det_pot = 0.001104015 + +Inner cycle number 8: +Max det_pot = 0.0009981942 + +Inner cycle number 9: +Max det_pot = 0.0009021185 + +Inner cycle number 10: +Max det_pot = 0.0008149638 + +Inner cycle number 11: +Max det_pot = 0.0007359619 + +Inner cycle number 12: +Max det_pot = 0.0006643998 + +Inner cycle number 13: +Max det_pot = 0.0005996173 + +Inner cycle number 14: +Max det_pot = 0.0005410054 + +Inner cycle number 15: +Max det_pot = 0.0004880037 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009828495 +1 -0.001009949 +2 -0.0009944664 +3 -0.001002576 +4 -0.001017242 +5 -0.000978614 +6 -0.0009514772 +7 -0.0008722027 +8 -0.0007747768 +9 -0.000667578 +10 -0.0003598142 +11 -0.0001701066 +12 6.550842e-05 +13 0.0005823884 +14 0.0009018276 +15 0.001334492 +16 0.002158144 +17 0.002766358 +18 0.003612399 +19 0.005108595 +20 0.006328979 +21 0.007995681 +22 0.01078316 +23 0.01299474 +24 0.01587369 +25 0.02031116 +26 0.02306683 +27 0.02630654 +28 0.03068684 +29 0.0288421 +30 0.0258439 +31 0.02074759 +32 -0.007024853 +33 -0.04000909 +34 -0.08334326 +35 -0.2418236 +36 -0.5152023 +37 -0.3294401 +38 -0.1223057 +39 -0.08694892 +40 -0.05159218 +41 -0.01815188 +42 -0.009082389 +43 -1.289644e-05 +44 0.001125119 +45 0.002457917 +46 0.003790714 +47 0.001791311 +48 0.0006522079 +49 -0.0004868957 +50 -0.0007826034 +51 -0.001971114 +52 -0.003159625 +53 -0.001826759 +54 -0.003239432 +55 -0.004652106 +56 -0.003334785 +57 -0.005892205 +58 -0.008449624 +59 -0.007122577 +Maximum potential change = 0.001635946 +Maximum charge distribution change = 0.002144967 + +Current early stop count is: 0 + +Starting outer iteration number: 242 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998705 +2 3.999222 +3 0 +4 3.999104 +5 3.998963 +6 0 +7 3.999472 +8 3.99819 +9 0 +10 4.000572 +11 3.99637 +12 0 +13 4.000694 +14 3.994475 +15 0 +16 4.000557 +17 3.992102 +18 0 +19 4.000858 +20 3.987912 +21 0 +22 4.002088 +23 3.980429 +24 0 +25 4.003879 +26 3.968504 +27 0 +28 4.007651 +29 3.943136 +30 0 +31 4.012176 +32 3.845536 +33 0 +34 4.008362 +35 3.103349 +36 0 +37 33.2986 +38 14.7589 +39 28.75573 +40 0 +41 14.03768 +42 28.52618 +43 0 +44 13.8062 +45 28.42702 +46 0 +47 13.78529 +48 28.41164 +49 0 +50 13.81564 +51 28.42317 +52 0 +53 13.82412 +54 28.42359 +55 0 +56 13.8375 +57 28.43328 +58 0 +59 13.84375 +60 28.45208 + +Charge difference profile (A^-1): +1 0.0001436736 +2 -0.0004228928 +3 0 +4 -0.0002469418 +5 -0.0001780599 +6 0 +7 -0.0006237236 +8 0.0006090783 +9 0 +10 -0.001714486 +11 0.002414793 +12 0 +13 -0.001845411 +14 0.00432329 +15 0 +16 -0.001699879 +17 0.006683071 +18 0 +19 -0.002009589 +20 0.01088639 +21 0 +22 -0.003231076 +23 0.01835635 +24 0 +25 -0.005030469 +26 0.03029482 +27 0 +28 -0.008793432 +29 0.05564864 +30 0 +31 -0.01332808 +32 0.1532631 +33 0 +34 -0.009505171 +35 0.8954361 +36 0 +37 -4.876035 +38 -0.9425985 +39 -0.3303392 +40 0 +41 -0.2273331 +42 -0.1036075 +43 0 +44 0.01010466 +45 -0.00163164 +46 0 +47 0.02506092 +48 0.01093391 +49 0 +50 0.0006596044 +51 0.002216115 +52 0 +53 -0.01377329 +54 -0.001021899 +55 0 +56 -0.02120244 +57 -0.007892447 +58 0 +59 -0.03340606 +60 -0.02951164 + + +Inner cycle number 1: +Max det_pot = 0.006807051 + +Inner cycle number 2: +Max det_pot = 0.001808704 + +Inner cycle number 3: +Max det_pot = 0.001640103 + +Inner cycle number 4: +Max det_pot = 0.001486211 + +Inner cycle number 5: +Max det_pot = 0.001345898 + +Inner cycle number 6: +Max det_pot = 0.001218119 + +Inner cycle number 7: +Max det_pot = 0.001101885 + +Inner cycle number 8: +Max det_pot = 0.000996259 + +Inner cycle number 9: +Max det_pot = 0.0009003623 + +Inner cycle number 10: +Max det_pot = 0.0008133713 + +Inner cycle number 11: +Max det_pot = 0.000734519 + +Inner cycle number 12: +Max det_pot = 0.0006630932 + +Inner cycle number 13: +Max det_pot = 0.0005984348 + +Inner cycle number 14: +Max det_pot = 0.0005399359 + +Inner cycle number 15: +Max det_pot = 0.0004870368 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009848155 +1 -0.001010151 +2 -0.0009962909 +3 -0.00100421 +4 -0.001015949 +5 -0.000979327 +6 -0.0009519035 +7 -0.0008689376 +8 -0.0007736027 +9 -0.0006659166 +10 -0.0003543392 +11 -0.0001657894 +12 7.108846e-05 +13 0.000592986 +14 0.0009120989 +15 0.001347372 +16 0.002178563 +17 0.002787649 +18 0.003638478 +19 0.005145281 +20 0.006368446 +21 0.008041589 +22 0.01084028 +23 0.01305304 +24 0.01593383 +25 0.02037299 +26 0.02310763 +27 0.02631973 +28 0.03066233 +29 0.02873593 +30 0.02564228 +31 0.02043334 +32 -0.007507669 +33 -0.04067075 +34 -0.0841839 +35 -0.2428949 +36 -0.5166715 +37 -0.330506 +38 -0.1229787 +39 -0.08743782 +40 -0.05189694 +41 -0.01828339 +42 -0.009163518 +43 -4.364119e-05 +44 0.001124524 +45 0.002464766 +46 0.003805007 +47 0.001800577 +48 0.0006595952 +49 -0.0004813862 +50 -0.0007835659 +51 -0.001973639 +52 -0.003163712 +53 -0.001834766 +54 -0.003249742 +55 -0.004664718 +56 -0.003350188 +57 -0.005910988 +58 -0.008471787 +59 -0.007148393 +Maximum potential change = 0.001632815 +Maximum charge distribution change = 0.001665552 + +Current early stop count is: 0 + +Starting outer iteration number: 243 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998705 +2 3.999147 +3 0 +4 3.999104 +5 3.998867 +6 0 +7 3.999472 +8 3.998075 +9 0 +10 4.000572 +11 3.996277 +12 0 +13 4.000695 +14 3.994366 +15 0 +16 4.00056 +17 3.991945 +18 0 +19 4.000865 +20 3.987748 +21 0 +22 4.002103 +23 3.980296 +24 0 +25 4.003909 +26 3.968365 +27 0 +28 4.007695 +29 3.942884 +30 0 +31 4.012216 +32 3.845193 +33 0 +34 4.008362 +35 3.10284 +36 0 +37 33.29768 +38 14.75767 +39 28.75575 +40 0 +41 14.0381 +42 28.52642 +43 0 +44 13.80614 +45 28.427 +46 0 +47 13.78521 +48 28.41161 +49 0 +50 13.81546 +51 28.42309 +52 0 +53 13.82408 +54 28.42358 +55 0 +56 13.83745 +57 28.43325 +58 0 +59 13.84373 +60 28.45208 + +Charge difference profile (A^-1): +1 0.0001432777 +2 -0.0003481145 +3 0 +4 -0.0002468469 +5 -8.16835e-05 +6 0 +7 -0.0006236432 +8 0.0007234597 +9 0 +10 -0.001714928 +11 0.002507759 +12 0 +13 -0.001846744 +14 0.004432351 +15 0 +16 -0.001702753 +17 0.006840109 +18 0 +19 -0.002016225 +20 0.01105087 +21 0 +22 -0.003246329 +23 0.01848865 +24 0 +25 -0.005060506 +26 0.03043399 +27 0 +28 -0.008838189 +29 0.0559007 +30 0 +31 -0.01336767 +32 0.1536061 +33 0 +34 -0.009504598 +35 0.8959445 +36 0 +37 -4.875112 +38 -0.9413714 +39 -0.3303575 +40 0 +41 -0.2277524 +42 -0.1038535 +43 0 +44 0.01016191 +45 -0.001613605 +46 0 +47 0.02513867 +48 0.01096413 +49 0 +50 0.0008424564 +51 0.002294816 +52 0 +53 -0.01373032 +54 -0.001010131 +55 0 +56 -0.02114572 +57 -0.007862975 +58 0 +59 -0.03337786 +60 -0.02950589 + + +Inner cycle number 1: +Max det_pot = 0.00680709 + +Inner cycle number 2: +Max det_pot = 0.00180547 + +Inner cycle number 3: +Max det_pot = 0.001637148 + +Inner cycle number 4: +Max det_pot = 0.001483515 + +Inner cycle number 5: +Max det_pot = 0.001343441 + +Inner cycle number 6: +Max det_pot = 0.001215883 + +Inner cycle number 7: +Max det_pot = 0.001099852 + +Inner cycle number 8: +Max det_pot = 0.0009944131 + +Inner cycle number 9: +Max det_pot = 0.0008986872 + +Inner cycle number 10: +Max det_pot = 0.0008118524 + +Inner cycle number 11: +Max det_pot = 0.0007331427 + +Inner cycle number 12: +Max det_pot = 0.0006618469 + +Inner cycle number 13: +Max det_pot = 0.000597307 + +Inner cycle number 14: +Max det_pot = 0.0005389158 + +Inner cycle number 15: +Max det_pot = 0.0004861145 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009865857 +1 -0.001010173 +2 -0.0009979553 +3 -0.001005683 +4 -0.001014454 +5 -0.0009798404 +6 -0.0009521291 +7 -0.0008654317 +8 -0.0007722066 +9 -0.0006640626 +10 -0.0003486737 +11 -0.0001612634 +12 7.687994e-05 +13 0.0006038244 +14 0.0009226264 +15 0.001360527 +16 0.00219936 +17 0.002809281 +18 0.003664863 +19 0.00518233 +20 0.006408223 +21 0.008087689 +22 0.01089753 +23 0.01311139 +24 0.01599378 +25 0.02043442 +26 0.02314784 +27 0.0263321 +28 0.03063695 +29 0.02862856 +30 0.02543944 +31 0.02011806 +32 -0.007991364 +33 -0.04133245 +34 -0.08502396 +35 -0.2439649 +36 -0.5181381 +37 -0.3315705 +38 -0.1236523 +39 -0.08792731 +40 -0.0522023 +41 -0.01841539 +42 -0.009244914 +43 -7.443552e-05 +44 0.001123878 +45 0.002471603 +46 0.003819329 +47 0.00180987 +48 0.0006671004 +49 -0.0004756688 +50 -0.0007844659 +51 -0.001976111 +52 -0.003167756 +53 -0.001842761 +54 -0.003260009 +55 -0.004677256 +56 -0.003365574 +57 -0.005929744 +58 -0.008493915 +59 -0.007174184 +Maximum potential change = 0.001629827 +Maximum charge distribution change = 0.001363515 + +Current early stop count is: 0 + +Starting outer iteration number: 244 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998706 +2 3.999082 +3 0 +4 3.999104 +5 3.998784 +6 0 +7 3.999472 +8 3.997979 +9 0 +10 4.000573 +11 3.996196 +12 0 +13 4.000697 +14 3.994274 +15 0 +16 4.000563 +17 3.991819 +18 0 +19 4.000872 +20 3.987615 +21 0 +22 4.002119 +23 3.980187 +24 0 +25 4.003939 +26 3.968251 +27 0 +28 4.00774 +29 3.942699 +30 0 +31 4.012256 +32 3.844927 +33 0 +34 4.008361 +35 3.102382 +36 0 +37 33.29688 +38 14.7566 +39 28.75583 +40 0 +41 14.03852 +42 28.52668 +43 0 +44 13.80614 +45 28.42701 +46 0 +47 13.78515 +48 28.41158 +49 0 +50 13.81531 +51 28.42303 +52 0 +53 13.82404 +54 28.42357 +55 0 +56 13.83739 +57 28.43322 +58 0 +59 13.8437 +60 28.45206 + +Charge difference profile (A^-1): +1 0.0001425652 +2 -0.0002829952 +3 0 +4 -0.0002470631 +5 5.549748e-07 +6 0 +7 -0.0006238884 +8 0.0008192507 +9 0 +10 -0.00171569 +11 0.002588637 +12 0 +13 -0.001848415 +14 0.004524859 +15 0 +16 -0.001705984 +17 0.006965956 +18 0 +19 -0.002023247 +20 0.01118369 +21 0 +22 -0.003261969 +23 0.01859783 +24 0 +25 -0.005090937 +26 0.0305478 +27 0 +28 -0.008883174 +29 0.05608628 +30 0 +31 -0.01340741 +32 0.1538713 +33 0 +34 -0.009504369 +35 0.8964031 +36 0 +37 -4.87431 +38 -0.9402945 +39 -0.3304384 +40 0 +41 -0.2281742 +42 -0.1041067 +43 0 +44 0.01016563 +45 -0.001621931 +46 0 +47 0.02519931 +48 0.01098839 +49 0 +50 0.0009928937 +51 0.002357362 +52 0 +53 -0.01368959 +54 -0.0009955101 +55 0 +56 -0.02108734 +57 -0.007835748 +58 0 +59 -0.03334879 +60 -0.02949436 + + +Inner cycle number 1: +Max det_pot = 0.006807413 + +Inner cycle number 2: +Max det_pot = 0.001802323 + +Inner cycle number 3: +Max det_pot = 0.001634273 + +Inner cycle number 4: +Max det_pot = 0.001480892 + +Inner cycle number 5: +Max det_pot = 0.001341051 + +Inner cycle number 6: +Max det_pot = 0.001213708 + +Inner cycle number 7: +Max det_pot = 0.001097875 + +Inner cycle number 8: +Max det_pot = 0.0009926169 + +Inner cycle number 9: +Max det_pot = 0.0008970572 + +Inner cycle number 10: +Max det_pot = 0.0008103744 + +Inner cycle number 11: +Max det_pot = 0.0007318035 + +Inner cycle number 12: +Max det_pot = 0.0006606342 + +Inner cycle number 13: +Max det_pot = 0.0005962096 + +Inner cycle number 14: +Max det_pot = 0.0005379232 + +Inner cycle number 15: +Max det_pot = 0.0004852172 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000988168 +1 -0.001010052 +2 -0.0009994619 +3 -0.001006997 +4 -0.00101281 +5 -0.0009801597 +6 -0.0009521588 +7 -0.0008617547 +8 -0.0007705964 +9 -0.0006620197 +10 -0.0003428605 +11 -0.0001565345 +12 8.287798e-05 +13 0.0006148431 +14 0.0009334039 +15 0.001373951 +16 0.002220415 +17 0.002831242 +18 0.003691546 +19 0.005219621 +20 0.006448291 +21 0.008133974 +22 0.01095483 +23 0.01316975 +24 0.01605354 +25 0.02049537 +26 0.02318745 +27 0.02634362 +28 0.03061043 +29 0.02852 +30 0.02523536 +31 0.01980146 +32 -0.008475914 +33 -0.04199421 +34 -0.0858637 +35 -0.2450337 +36 -0.519602 +37 -0.3326338 +38 -0.1243266 +39 -0.08841741 +40 -0.05250825 +41 -0.01854788 +42 -0.009326614 +43 -0.0001053469 +44 0.001123163 +45 0.00247841 +46 0.003833657 +47 0.001819186 +48 0.0006746994 +49 -0.0004697877 +50 -0.0007853134 +51 -0.001978537 +52 -0.003171761 +53 -0.001850741 +54 -0.003270232 +55 -0.004689722 +56 -0.003380943 +57 -0.005948475 +58 -0.008516006 +59 -0.007199949 +Maximum potential change = 0.00162692 +Maximum charge distribution change = 0.001196553 + +Current early stop count is: 0 + +Starting outer iteration number: 245 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998707 +2 3.999021 +3 0 +4 3.999105 +5 3.99871 +6 0 +7 3.999473 +8 3.997894 +9 0 +10 4.000574 +11 3.996122 +12 0 +13 4.000699 +14 3.99419 +15 0 +16 4.000567 +17 3.99171 +18 0 +19 4.000879 +20 3.9875 +21 0 +22 4.002135 +23 3.980091 +24 0 +25 4.00397 +26 3.968151 +27 0 +28 4.007785 +29 3.94255 +30 0 +31 4.012296 +32 3.844705 +33 0 +34 4.008362 +35 3.101951 +36 0 +37 33.29614 +38 14.7556 +39 28.75594 +40 0 +41 14.03894 +42 28.52693 +43 0 +44 13.80617 +45 28.42704 +46 0 +47 13.7851 +48 28.41156 +49 0 +50 13.81518 +51 28.42298 +52 0 +53 13.824 +54 28.42355 +55 0 +56 13.83733 +57 28.4332 +58 0 +59 13.84367 +60 28.45205 + +Charge difference profile (A^-1): +1 0.0001416623 +2 -0.0002228603 +3 0 +4 -0.0002474685 +5 7.529114e-05 +6 0 +7 -0.0006243405 +8 0.0009050189 +9 0 +10 -0.001716656 +11 0.00266307 +12 0 +13 -0.001850304 +14 0.004608451 +15 0 +16 -0.001709458 +17 0.007074766 +18 0 +19 -0.002030544 +20 0.01129907 +21 0 +22 -0.003277891 +23 0.01869426 +24 0 +25 -0.005121645 +26 0.03064747 +27 0 +28 -0.008928315 +29 0.05623529 +30 0 +31 -0.01344722 +32 0.1540937 +33 0 +34 -0.009504404 +35 0.8968336 +36 0 +37 -4.873572 +38 -0.9393009 +39 -0.3305523 +40 0 +41 -0.2285968 +42 -0.1043647 +43 0 +44 0.01013461 +45 -0.001646719 +46 0 +47 0.02524962 +48 0.01100782 +49 0 +50 0.001117659 +51 0.002408031 +52 0 +53 -0.01365092 +54 -0.0009803766 +55 0 +56 -0.02103354 +57 -0.007812019 +58 0 +59 -0.03331958 +60 -0.02947976 + + +Inner cycle number 1: +Max det_pot = 0.006808028 + +Inner cycle number 2: +Max det_pot = 0.001799226 + +Inner cycle number 3: +Max det_pot = 0.001631444 + +Inner cycle number 4: +Max det_pot = 0.001478311 + +Inner cycle number 5: +Max det_pot = 0.0013387 + +Inner cycle number 6: +Max det_pot = 0.001211568 + +Inner cycle number 7: +Max det_pot = 0.001095929 + +Inner cycle number 8: +Max det_pot = 0.00099085 + +Inner cycle number 9: +Max det_pot = 0.0008954538 + +Inner cycle number 10: +Max det_pot = 0.0008089206 + +Inner cycle number 11: +Max det_pot = 0.0007304862 + +Inner cycle number 12: +Max det_pot = 0.0006594415 + +Inner cycle number 13: +Max det_pot = 0.0005951302 + +Inner cycle number 14: +Max det_pot = 0.0005369469 + +Inner cycle number 15: +Max det_pot = 0.0004843346 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009895699 +1 -0.001009803 +2 -0.001000814 +3 -0.001008156 +4 -0.001011042 +5 -0.0009802907 +6 -0.0009519978 +7 -0.0008579413 +8 -0.0007687805 +9 -0.0006597918 +10 -0.0003369196 +11 -0.0001516087 +12 8.907753e-05 +13 0.0006260126 +14 0.0009444242 +15 0.001387636 +16 0.00224167 +17 0.002853517 +18 0.00371852 +19 0.005257094 +20 0.006488634 +21 0.008180437 +22 0.01101214 +23 0.01322812 +24 0.0161131 +25 0.02055579 +26 0.02322645 +27 0.02635428 +28 0.03058266 +29 0.02841024 +30 0.02503005 +31 0.01948341 +32 -0.008961308 +33 -0.04265607 +34 -0.08670321 +35 -0.2461014 +36 -0.5210634 +37 -0.333696 +38 -0.1250014 +39 -0.08890811 +40 -0.0528148 +41 -0.01868086 +42 -0.009408641 +43 -0.0001364184 +44 0.001122371 +45 0.002485176 +46 0.003847981 +47 0.001828524 +48 0.0006823741 +49 -0.000463776 +50 -0.0007861154 +51 -0.001980922 +52 -0.003175729 +53 -0.001858707 +54 -0.003280415 +55 -0.004702123 +56 -0.003396299 +57 -0.00596718 +58 -0.008538062 +59 -0.007225684 +Maximum potential change = 0.00162406 +Maximum charge distribution change = 0.001103952 + +Current early stop count is: 0 + +Starting outer iteration number: 246 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998708 +2 3.998964 +3 0 +4 3.999105 +5 3.998639 +6 0 +7 3.999473 +8 3.997814 +9 0 +10 4.000575 +11 3.996051 +12 0 +13 4.000701 +14 3.994112 +15 0 +16 4.00057 +17 3.991612 +18 0 +19 4.000886 +20 3.987395 +21 0 +22 4.002151 +23 3.980002 +24 0 +25 4.004001 +26 3.96806 +27 0 +28 4.007831 +29 3.942422 +30 0 +31 4.012335 +32 3.844508 +33 0 +34 4.008362 +35 3.101538 +36 0 +37 33.29544 +38 14.75466 +39 28.75607 +40 0 +41 14.03937 +42 28.5272 +43 0 +44 13.80622 +45 28.42707 +46 0 +47 13.78505 +48 28.41155 +49 0 +50 13.81508 +51 28.42294 +52 0 +53 13.82396 +54 28.42354 +55 0 +56 13.83729 +57 28.43318 +58 0 +59 13.84364 +60 28.45203 + +Charge difference profile (A^-1): +1 0.0001406338 +2 -0.0001658133 +3 0 +4 -0.0002480018 +5 0.0001453769 +6 0 +7 -0.0006249405 +8 0.0009845965 +9 0 +10 -0.00171777 +11 0.002733393 +12 0 +13 -0.001852353 +14 0.00468647 +15 0 +16 -0.001713122 +17 0.007173236 +18 0 +19 -0.002038065 +20 0.01140372 +21 0 +22 -0.003294046 +23 0.01878265 +24 0 +25 -0.00515257 +26 0.03073814 +27 0 +28 -0.008973573 +29 0.05636256 +30 0 +31 -0.01348708 +32 0.1542905 +33 0 +34 -0.009504659 +35 0.8972466 +36 0 +37 -4.872871 +38 -0.9383559 +39 -0.3306841 +40 0 +41 -0.2290193 +42 -0.1046257 +43 0 +44 0.01008113 +45 -0.001681894 +46 0 +47 0.02529352 +48 0.01102369 +49 0 +50 0.001223879 +51 0.002450476 +52 0 +53 -0.0136139 +54 -0.0009655202 +55 0 +56 -0.02098511 +57 -0.007791384 +58 0 +59 -0.03329047 +60 -0.02946351 + + +Inner cycle number 1: +Max det_pot = 0.006808925 + +Inner cycle number 2: +Max det_pot = 0.001796163 + +Inner cycle number 3: +Max det_pot = 0.001628646 + +Inner cycle number 4: +Max det_pot = 0.001475759 + +Inner cycle number 5: +Max det_pot = 0.001336374 + +Inner cycle number 6: +Max det_pot = 0.001209452 + +Inner cycle number 7: +Max det_pot = 0.001094005 + +Inner cycle number 8: +Max det_pot = 0.0009891024 + +Inner cycle number 9: +Max det_pot = 0.000893868 + +Inner cycle number 10: +Max det_pot = 0.0008074827 + +Inner cycle number 11: +Max det_pot = 0.0007291834 + +Inner cycle number 12: +Max det_pot = 0.0006582618 + +Inner cycle number 13: +Max det_pot = 0.0005940627 + +Inner cycle number 14: +Max det_pot = 0.0005359814 + +Inner cycle number 15: +Max det_pot = 0.0004834618 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009907983 +1 -0.001009436 +2 -0.001002013 +3 -0.001009162 +4 -0.001009165 +5 -0.0009802397 +6 -0.0009516514 +7 -0.0008540105 +8 -0.0007667674 +9 -0.0006573828 +10 -0.0003308622 +11 -0.000146492 +12 9.54735e-05 +13 0.0006373171 +14 0.0009556799 +15 0.001401574 +16 0.002263091 +17 0.002876093 +18 0.003745776 +19 0.005294715 +20 0.006529234 +21 0.008227069 +22 0.01106942 +23 0.01328646 +24 0.01617245 +25 0.02061565 +26 0.02326481 +27 0.02636408 +28 0.03055356 +29 0.02829924 +30 0.02482347 +31 0.01916384 +32 -0.009447545 +33 -0.04331806 +34 -0.08754256 +35 -0.2471681 +36 -0.5225222 +37 -0.3347571 +38 -0.1256769 +39 -0.08939943 +40 -0.05312195 +41 -0.01881434 +42 -0.009491009 +43 -0.0001676777 +44 0.001121494 +45 0.002491893 +46 0.003862292 +47 0.001837881 +48 0.0006901116 +49 -0.0004576575 +50 -0.0007868768 +51 -0.001983269 +52 -0.003179662 +53 -0.001866659 +54 -0.003290562 +55 -0.004714465 +56 -0.003411642 +57 -0.005985862 +58 -0.008560081 +59 -0.007251388 +Maximum potential change = 0.001621231 +Maximum charge distribution change = 0.001049984 + +Current early stop count is: 0 + +Starting outer iteration number: 247 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998709 +2 3.99891 +3 0 +4 3.999106 +5 3.998573 +6 0 +7 3.999474 +8 3.997739 +9 0 +10 4.000576 +11 3.995984 +12 0 +13 4.000703 +14 3.994038 +15 0 +16 4.000574 +17 3.99152 +18 0 +19 4.000894 +20 3.987298 +21 0 +22 4.002168 +23 3.97992 +24 0 +25 4.004032 +26 3.967977 +27 0 +28 4.007876 +29 3.942309 +30 0 +31 4.012375 +32 3.844328 +33 0 +34 4.008362 +35 3.101138 +36 0 +37 33.29476 +38 14.75374 +39 28.75621 +40 0 +41 14.03979 +42 28.52746 +43 0 +44 13.80629 +45 28.42711 +46 0 +47 13.78501 +48 28.41153 +49 0 +50 13.81498 +51 28.4229 +52 0 +53 13.82393 +54 28.42352 +55 0 +56 13.83724 +57 28.43316 +58 0 +59 13.84361 +60 28.45202 + +Charge difference profile (A^-1): +1 0.0001395163 +2 -0.0001111657 +3 0 +4 -0.0002486289 +5 0.0002119601 +6 0 +7 -0.0006256551 +8 0.001059624 +9 0 +10 -0.001718997 +11 0.002800479 +12 0 +13 -0.001854526 +14 0.004760298 +15 0 +16 -0.001716943 +17 0.007264466 +18 0 +19 -0.002045779 +20 0.01150073 +21 0 +22 -0.003310404 +23 0.01886508 +24 0 +25 -0.005183679 +26 0.03082208 +27 0 +28 -0.009018926 +29 0.05647543 +30 0 +31 -0.01352696 +32 0.1544706 +33 0 +34 -0.009505107 +35 0.8976474 +36 0 +37 -4.872193 +38 -0.937441 +39 -0.3308257 +40 0 +41 -0.2294411 +42 -0.1048886 +43 0 +44 0.01001278 +45 -0.001723868 +46 0 +47 0.02533321 +48 0.01103698 +49 0 +50 0.001316844 +51 0.002487222 +52 0 +53 -0.0135782 +54 -0.0009511657 +55 0 +56 -0.02094135 +57 -0.007773169 +58 0 +59 -0.03326147 +60 -0.02944634 + + +Inner cycle number 1: +Max det_pot = 0.006810089 + +Inner cycle number 2: +Max det_pot = 0.001793125 + +Inner cycle number 3: +Max det_pot = 0.00162587 + +Inner cycle number 4: +Max det_pot = 0.001473227 + +Inner cycle number 5: +Max det_pot = 0.001334067 + +Inner cycle number 6: +Max det_pot = 0.001207352 + +Inner cycle number 7: +Max det_pot = 0.001092096 + +Inner cycle number 8: +Max det_pot = 0.0009873689 + +Inner cycle number 9: +Max det_pot = 0.000892295 + +Inner cycle number 10: +Max det_pot = 0.0008060565 + +Inner cycle number 11: +Max det_pot = 0.0007278911 + +Inner cycle number 12: +Max det_pot = 0.0006570917 + +Inner cycle number 13: +Max det_pot = 0.0005930038 + +Inner cycle number 14: +Max det_pot = 0.0005350237 + +Inner cycle number 15: +Max det_pot = 0.000482596 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.00099186 +1 -0.001008956 +2 -0.001003065 +3 -0.001010021 +4 -0.001007188 +5 -0.000980013 +6 -0.000951125 +7 -0.0008499749 +8 -0.0007645652 +9 -0.000654797 +10 -0.000324696 +11 -0.0001411905 +12 0.0001020607 +13 0.0006487458 +14 0.0009671632 +15 0.001415757 +16 0.002284657 +17 0.002898957 +18 0.003773304 +19 0.005332462 +20 0.006570075 +21 0.008273862 +22 0.01112666 +23 0.01334478 +24 0.01623157 +25 0.02067494 +26 0.02330254 +27 0.026373 +28 0.0305231 +29 0.02818702 +30 0.02461562 +31 0.01884272 +32 -0.009934626 +33 -0.04398019 +34 -0.08838179 +35 -0.2482338 +36 -0.5239785 +37 -0.3358172 +38 -0.126353 +39 -0.08989137 +40 -0.0534297 +41 -0.01894831 +42 -0.009573727 +43 -0.0001991432 +44 0.001120529 +45 0.002498557 +46 0.003876586 +47 0.001847254 +48 0.0006979026 +49 -0.0004514493 +50 -0.0007876009 +51 -0.001985582 +52 -0.003183562 +53 -0.001874597 +54 -0.003300677 +55 -0.004726756 +56 -0.003426975 +57 -0.00600452 +58 -0.008582064 +59 -0.007277062 +Maximum potential change = 0.001618425 +Maximum charge distribution change = 0.001016522 + +Current early stop count is: 0 + +Starting outer iteration number: 248 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99871 +2 3.998857 +3 0 +4 3.999106 +5 3.998509 +6 0 +7 3.999475 +8 3.997668 +9 0 +10 4.000577 +11 3.99592 +12 0 +13 4.000705 +14 3.993968 +15 0 +16 4.000578 +17 3.991435 +18 0 +19 4.000902 +20 3.987207 +21 0 +22 4.002184 +23 3.979842 +24 0 +25 4.004063 +26 3.967898 +27 0 +28 4.007921 +29 3.942207 +30 0 +31 4.012415 +32 3.84416 +33 0 +34 4.008363 +35 3.100747 +36 0 +37 33.2941 +38 14.75285 +39 28.75636 +40 0 +41 14.04021 +42 28.52772 +43 0 +44 13.80637 +45 28.42716 +46 0 +47 13.78498 +48 28.41152 +49 0 +50 13.8149 +51 28.42287 +52 0 +53 13.82389 +54 28.42351 +55 0 +56 13.8372 +57 28.43315 +58 0 +59 13.84358 +60 28.452 + +Charge difference profile (A^-1): +1 0.0001383321 +2 -5.873997e-05 +3 0 +4 -0.0002493295 +5 0.0002754406 +6 0 +7 -0.0006264639 +8 0.001130753 +9 0 +10 -0.001720319 +11 0.002864574 +12 0 +13 -0.001856804 +14 0.004830443 +15 0 +16 -0.001720901 +17 0.007349876 +18 0 +19 -0.002053667 +20 0.01159148 +21 0 +22 -0.003326947 +23 0.01894239 +24 0 +25 -0.005214951 +26 0.03090024 +27 0 +28 -0.009064356 +29 0.05657756 +30 0 +31 -0.01356685 +32 0.1546382 +33 0 +34 -0.009505723 +35 0.8980382 +36 0 +37 -4.87153 +38 -0.936546 +39 -0.3309726 +40 0 +41 -0.2298618 +42 -0.1051527 +43 0 +44 0.00993432 +45 -0.001770489 +46 0 +47 0.02536997 +48 0.01104839 +49 0 +50 0.001400167 +51 0.002519942 +52 0 +53 -0.01354369 +54 -0.0009373743 +55 0 +56 -0.02090127 +57 -0.007756736 +58 0 +59 -0.03323231 +60 -0.02942863 + + +Inner cycle number 1: +Max det_pot = 0.006811505 + +Inner cycle number 2: +Max det_pot = 0.001790105 + +Inner cycle number 3: +Max det_pot = 0.001623112 + +Inner cycle number 4: +Max det_pot = 0.001470711 + +Inner cycle number 5: +Max det_pot = 0.001331775 + +Inner cycle number 6: +Max det_pot = 0.001205266 + +Inner cycle number 7: +Max det_pot = 0.0010902 + +Inner cycle number 8: +Max det_pot = 0.0009856468 + +Inner cycle number 9: +Max det_pot = 0.0008907323 + +Inner cycle number 10: +Max det_pot = 0.0008046396 + +Inner cycle number 11: +Max det_pot = 0.0007266074 + +Inner cycle number 12: +Max det_pot = 0.0006559293 + +Inner cycle number 13: +Max det_pot = 0.0005919519 + +Inner cycle number 14: +Max det_pot = 0.0005340723 + +Inner cycle number 15: +Max det_pot = 0.000481736 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009927615 +1 -0.00100837 +2 -0.001003971 +3 -0.001010734 +4 -0.00100512 +5 -0.0009796168 +6 -0.0009504244 +7 -0.0008458443 +8 -0.000762182 +9 -0.0006520386 +10 -0.0003184279 +11 -0.0001357103 +12 0.000108834 +13 0.0006602901 +14 0.0009788667 +15 0.001430178 +16 0.002306355 +17 0.002922095 +18 0.003801096 +19 0.00537032 +20 0.006611141 +21 0.008320808 +22 0.01118385 +23 0.01340304 +24 0.01629046 +25 0.02073365 +26 0.0233396 +27 0.02638102 +28 0.03049127 +29 0.02807354 +30 0.02440649 +31 0.01852004 +32 -0.01042255 +33 -0.04464249 +34 -0.08922092 +35 -0.2492985 +36 -0.5254323 +37 -0.3368762 +38 -0.1270298 +39 -0.09038392 +40 -0.05373805 +41 -0.01908278 +42 -0.009656803 +43 -0.0002308276 +44 0.001119472 +45 0.002505164 +46 0.003890857 +47 0.001856644 +48 0.0007057403 +49 -0.0004451636 +50 -0.00078829 +51 -0.001987861 +52 -0.003187432 +53 -0.001882521 +54 -0.003310761 +55 -0.004739001 +56 -0.003442298 +57 -0.006023155 +58 -0.008604012 +59 -0.007302705 +Maximum potential change = 0.001615637 +Maximum charge distribution change = 0.0009944542 + +Current early stop count is: 0 + +Starting outer iteration number: 249 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998711 +2 3.998807 +3 0 +4 3.999107 +5 3.998449 +6 0 +7 3.999476 +8 3.9976 +9 0 +10 4.000579 +11 3.995859 +12 0 +13 4.000708 +14 3.993902 +15 0 +16 4.000582 +17 3.991355 +18 0 +19 4.00091 +20 3.987122 +21 0 +22 4.002201 +23 3.97977 +24 0 +25 4.004095 +26 3.967826 +27 0 +28 4.007967 +29 3.942114 +30 0 +31 4.012455 +32 3.844003 +33 0 +34 4.008364 +35 3.100365 +36 0 +37 33.29345 +38 14.75197 +39 28.75651 +40 0 +41 14.04063 +42 28.52799 +43 0 +44 13.80645 +45 28.42721 +46 0 +47 13.78494 +48 28.41151 +49 0 +50 13.81483 +51 28.42284 +52 0 +53 13.82386 +54 28.42349 +55 0 +56 13.83716 +57 28.43313 +58 0 +59 13.84355 +60 28.45198 + +Charge difference profile (A^-1): +1 0.0001370956 +2 -8.556504e-06 +3 0 +4 -0.000250091 +5 0.0003359064 +6 0 +7 -0.0006273546 +8 0.001198206 +9 0 +10 -0.001721723 +11 0.002925674 +12 0 +13 -0.001859174 +14 0.004897043 +15 0 +16 -0.001724985 +17 0.007430104 +18 0 +19 -0.002061718 +20 0.01167658 +21 0 +22 -0.003343663 +23 0.01901488 +24 0 +25 -0.00524637 +26 0.03097293 +27 0 +28 -0.009109848 +29 0.05667083 +30 0 +31 -0.01360672 +32 0.1547956 +33 0 +34 -0.00950649 +35 0.8984204 +36 0 +37 -4.870877 +38 -0.935665 +39 -0.3311224 +40 0 +41 -0.2302792 +42 -0.1054171 +43 0 +44 0.009849386 +45 -0.001820517 +46 0 +47 0.02540418 +48 0.01105851 +49 0 +50 0.001475978 +51 0.002549771 +52 0 +53 -0.01351126 +54 -0.0009244499 +55 0 +56 -0.02086315 +57 -0.007741225 +58 0 +59 -0.03320127 +60 -0.02941049 + + +Inner cycle number 1: +Max det_pot = 0.006813155 + +Inner cycle number 2: +Max det_pot = 0.001787103 + +Inner cycle number 3: +Max det_pot = 0.00162037 + +Inner cycle number 4: +Max det_pot = 0.001468209 + +Inner cycle number 5: +Max det_pot = 0.001329496 + +Inner cycle number 6: +Max det_pot = 0.001203192 + +Inner cycle number 7: +Max det_pot = 0.001088315 + +Inner cycle number 8: +Max det_pot = 0.0009839346 + +Inner cycle number 9: +Max det_pot = 0.0008891787 + +Inner cycle number 10: +Max det_pot = 0.0008032309 + +Inner cycle number 11: +Max det_pot = 0.0007253311 + +Inner cycle number 12: +Max det_pot = 0.0006547737 + +Inner cycle number 13: +Max det_pot = 0.0005909062 + +Inner cycle number 14: +Max det_pot = 0.0005331266 + +Inner cycle number 15: +Max det_pot = 0.000480881 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009935091 +1 -0.001007683 +2 -0.001004736 +3 -0.001011307 +4 -0.001002966 +5 -0.0009790577 +6 -0.0009495551 +7 -0.0008416277 +8 -0.0007596256 +9 -0.0006491124 +10 -0.0003120646 +11 -0.0001300573 +12 0.000115788 +13 0.0006719421 +14 0.0009907826 +15 0.001444828 +16 0.002328171 +17 0.002945494 +18 0.003829141 +19 0.005408276 +20 0.006652417 +21 0.008367896 +22 0.01124098 +23 0.01346124 +24 0.01634911 +25 0.02079175 +26 0.02337599 +27 0.02638812 +28 0.03045805 +29 0.0279588 +30 0.02419605 +31 0.0181958 +32 -0.01091133 +33 -0.04530499 +34 -0.09005996 +35 -0.2503622 +36 -0.5268836 +37 -0.3379343 +38 -0.1277072 +39 -0.09087708 +40 -0.05404698 +41 -0.01921774 +42 -0.00974024 +43 -0.0002627387 +44 0.001118321 +45 0.002511712 +46 0.003905104 +47 0.001866049 +48 0.0007136194 +49 -0.0004388104 +50 -0.0007889459 +51 -0.001990109 +52 -0.003191272 +53 -0.001890431 +54 -0.003320816 +55 -0.004751202 +56 -0.003457612 +57 -0.006041767 +58 -0.008625921 +59 -0.007328316 +Maximum potential change = 0.001612866 +Maximum charge distribution change = 0.0009789569 + +Current early stop count is: 0 + +Starting outer iteration number: 250 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998713 +2 3.998759 +3 0 +4 3.999108 +5 3.998392 +6 0 +7 3.999477 +8 3.997537 +9 0 +10 4.00058 +11 3.995801 +12 0 +13 4.00071 +14 3.993839 +15 0 +16 4.000586 +17 3.991279 +18 0 +19 4.000918 +20 3.987042 +21 0 +22 4.002218 +23 3.979702 +24 0 +25 4.004126 +26 3.967758 +27 0 +28 4.008013 +29 3.942029 +30 0 +31 4.012495 +32 3.843855 +33 0 +34 4.008365 +35 3.099991 +36 0 +37 33.29281 +38 14.7511 +39 28.75666 +40 0 +41 14.04105 +42 28.52825 +43 0 +44 13.80654 +45 28.42726 +46 0 +47 13.78491 +48 28.4115 +49 0 +50 13.81475 +51 28.42281 +52 0 +53 13.82383 +54 28.42348 +55 0 +56 13.83713 +57 28.43312 +58 0 +59 13.84352 +60 28.45196 + +Charge difference profile (A^-1): +1 0.0001358162 +2 3.930667e-05 +3 0 +4 -0.0002509059 +5 0.000393333 +6 0 +7 -0.000628319 +8 0.001262026 +9 0 +10 -0.001723202 +11 0.002983694 +12 0 +13 -0.001861627 +14 0.004960093 +15 0 +16 -0.001729186 +17 0.007505432 +18 0 +19 -0.002069921 +20 0.01175628 +21 0 +22 -0.003360545 +23 0.01908263 +24 0 +25 -0.005277927 +26 0.03104024 +27 0 +28 -0.009155393 +29 0.05675625 +30 0 +31 -0.01364657 +32 0.1549441 +33 0 +34 -0.009507391 +35 0.8987944 +36 0 +37 -4.870243 +38 -0.9347996 +39 -0.3312747 +40 0 +41 -0.2306991 +42 -0.1056832 +43 0 +44 0.00975908 +45 -0.001872502 +46 0 +47 0.02544157 +48 0.01106842 +49 0 +50 0.001546865 +51 0.002576783 +52 0 +53 -0.0134811 +54 -0.0009113734 +55 0 +56 -0.02082939 +57 -0.007727074 +58 0 +59 -0.03317351 +60 -0.02939286 + + +Inner cycle number 1: +Max det_pot = 0.006815025 + +Inner cycle number 2: +Max det_pot = 0.001784123 + +Inner cycle number 3: +Max det_pot = 0.001617648 + +Inner cycle number 4: +Max det_pot = 0.001465726 + +Inner cycle number 5: +Max det_pot = 0.001327233 + +Inner cycle number 6: +Max det_pot = 0.001201134 + +Inner cycle number 7: +Max det_pot = 0.001086443 + +Inner cycle number 8: +Max det_pot = 0.000982235 + +Inner cycle number 9: +Max det_pot = 0.0008876365 + +Inner cycle number 10: +Max det_pot = 0.0008018327 + +Inner cycle number 11: +Max det_pot = 0.0007240643 + +Inner cycle number 12: +Max det_pot = 0.0006536267 + +Inner cycle number 13: +Max det_pot = 0.0005898683 + +Inner cycle number 14: +Max det_pot = 0.0005321878 + +Inner cycle number 15: +Max det_pot = 0.0004800323 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009941092 +1 -0.001006902 +2 -0.001005363 +3 -0.001011742 +4 -0.001000737 +5 -0.0009783418 +6 -0.000948523 +7 -0.0008373339 +8 -0.0007569039 +9 -0.000646023 +10 -0.0003056135 +11 -0.0001242377 +12 0.0001229172 +13 0.0006836935 +14 0.001002903 +15 0.001459699 +16 0.002350097 +17 0.002969143 +18 0.003857429 +19 0.005446316 +20 0.006693887 +21 0.008415116 +22 0.01129803 +23 0.01351936 +24 0.0164075 +25 0.02084925 +26 0.0234117 +27 0.0263943 +28 0.03042342 +29 0.02784277 +30 0.0239843 +31 0.01787 +32 -0.01140097 +33 -0.04596771 +34 -0.09089893 +35 -0.251425 +36 -0.5283324 +37 -0.3389914 +38 -0.1283852 +39 -0.09137084 +40 -0.05435651 +41 -0.0193532 +42 -0.009824043 +43 -0.0002948833 +44 0.001117075 +45 0.002518203 +46 0.00391933 +47 0.001875469 +48 0.0007215367 +49 -0.000432396 +50 -0.0007895701 +51 -0.001992329 +52 -0.003195088 +53 -0.001898328 +54 -0.003330846 +55 -0.004763365 +56 -0.003472917 +57 -0.006060357 +58 -0.008647797 +59 -0.007353897 +Maximum potential change = 0.001610114 +Maximum charge distribution change = 0.0009614816 + +Current early stop count is: 0 + +Starting outer iteration number: 251 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998714 +2 3.998714 +3 0 +4 3.999109 +5 3.998337 +6 0 +7 3.999478 +8 3.997476 +9 0 +10 4.000582 +11 3.995746 +12 0 +13 4.000713 +14 3.993779 +15 0 +16 4.000591 +17 3.991209 +18 0 +19 4.000927 +20 3.986968 +21 0 +22 4.002235 +23 3.979639 +24 0 +25 4.004158 +26 3.967696 +27 0 +28 4.008058 +29 3.941951 +30 0 +31 4.012535 +32 3.843714 +33 0 +34 4.008366 +35 3.099624 +36 0 +37 33.29219 +38 14.75025 +39 28.75682 +40 0 +41 14.04146 +42 28.52852 +43 0 +44 13.80664 +45 28.42732 +46 0 +47 13.78487 +48 28.41149 +49 0 +50 13.81469 +51 28.42279 +52 0 +53 13.8238 +54 28.42347 +55 0 +56 13.8371 +57 28.4331 +58 0 +59 13.84349 +60 28.45194 + +Charge difference profile (A^-1): +1 0.0001344999 +2 8.477395e-05 +3 0 +4 -0.0002517695 +5 0.0004476699 +6 0 +7 -0.0006293524 +8 0.001322201 +9 0 +10 -0.001724751 +11 0.00303854 +12 0 +13 -0.00186416 +14 0.005019543 +15 0 +16 -0.001733499 +17 0.007575984 +18 0 +19 -0.002078273 +20 0.01183067 +21 0 +22 -0.003377587 +23 0.01914562 +24 0 +25 -0.005309616 +26 0.03110213 +27 0 +28 -0.00920098 +29 0.05683432 +30 0 +31 -0.01368638 +32 0.1550842 +33 0 +34 -0.009508415 +35 0.8991605 +36 0 +37 -4.869625 +38 -0.9339445 +39 -0.3314298 +40 0 +41 -0.2311161 +42 -0.1059494 +43 0 +44 0.009665072 +45 -0.001926481 +46 0 +47 0.02547624 +48 0.01107737 +49 0 +50 0.001613613 +51 0.002602393 +52 0 +53 -0.01345074 +54 -0.000898424 +55 0 +56 -0.02079601 +57 -0.007713389 +58 0 +59 -0.03314434 +60 -0.02937476 + + +Inner cycle number 1: +Max det_pot = 0.006817102 + +Inner cycle number 2: +Max det_pot = 0.001781163 + +Inner cycle number 3: +Max det_pot = 0.001614944 + +Inner cycle number 4: +Max det_pot = 0.001463259 + +Inner cycle number 5: +Max det_pot = 0.001324986 + +Inner cycle number 6: +Max det_pot = 0.001199089 + +Inner cycle number 7: +Max det_pot = 0.001084585 + +Inner cycle number 8: +Max det_pot = 0.000980547 + +Inner cycle number 9: +Max det_pot = 0.0008861049 + +Inner cycle number 10: +Max det_pot = 0.000800444 + +Inner cycle number 11: +Max det_pot = 0.0007228061 + +Inner cycle number 12: +Max det_pot = 0.0006524875 + +Inner cycle number 13: +Max det_pot = 0.0005888374 + +Inner cycle number 14: +Max det_pot = 0.0005312555 + +Inner cycle number 15: +Max det_pot = 0.0004791895 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000994568 +1 -0.001006033 +2 -0.001005857 +3 -0.001012044 +4 -0.0009984373 +5 -0.0009774758 +6 -0.0009473341 +7 -0.0008329713 +8 -0.0007540244 +9 -0.0006427757 +10 -0.0002990819 +11 -0.0001182575 +12 0.000130216 +13 0.0006955363 +14 0.00101522 +15 0.001474783 +16 0.00237212 +17 0.002993028 +18 0.003885951 +19 0.005484429 +20 0.006735539 +21 0.00846246 +22 0.011355 +23 0.01357739 +24 0.01646562 +25 0.02090612 +26 0.0234467 +27 0.02639954 +28 0.03038739 +29 0.02772546 +30 0.02377123 +31 0.01754264 +32 -0.01189147 +33 -0.04663066 +34 -0.09173784 +35 -0.2524868 +36 -0.5297788 +37 -0.3400475 +38 -0.1290638 +39 -0.09186522 +40 -0.05466662 +41 -0.01948916 +42 -0.009908213 +43 -0.000327266 +44 0.001115732 +45 0.002524632 +46 0.003933533 +47 0.001884904 +48 0.0007294891 +49 -0.0004259258 +50 -0.0007901635 +51 -0.001994521 +52 -0.003198878 +53 -0.001906211 +54 -0.003340851 +55 -0.00477549 +56 -0.003488214 +57 -0.006078926 +58 -0.008669637 +59 -0.007379446 +Maximum potential change = 0.001607381 +Maximum charge distribution change = 0.000950116 + +Current early stop count is: 0 + +Starting outer iteration number: 252 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998715 +2 3.998671 +3 0 +4 3.99911 +5 3.998286 +6 0 +7 3.999479 +8 3.99742 +9 0 +10 4.000583 +11 3.995695 +12 0 +13 4.000715 +14 3.993723 +15 0 +16 4.000595 +17 3.991143 +18 0 +19 4.000935 +20 3.986899 +21 0 +22 4.002252 +23 3.979581 +24 0 +25 4.00419 +26 3.96764 +27 0 +28 4.008104 +29 3.94188 +30 0 +31 4.012575 +32 3.843582 +33 0 +34 4.008367 +35 3.099266 +36 0 +37 33.29153 +38 14.74938 +39 28.75697 +40 0 +41 14.04189 +42 28.52879 +43 0 +44 13.80674 +45 28.42737 +46 0 +47 13.78484 +48 28.41149 +49 0 +50 13.81462 +51 28.42276 +52 0 +53 13.82376 +54 28.42345 +55 0 +56 13.83707 +57 28.43309 +58 0 +59 13.84347 +60 28.45193 + +Charge difference profile (A^-1): +1 0.0001331516 +2 0.0001277904 +3 0 +4 -0.0002526786 +5 0.0004988698 +6 0 +7 -0.0006304507 +8 0.001378695 +9 0 +10 -0.001726366 +11 0.003090123 +12 0 +13 -0.001866768 +14 0.005075335 +15 0 +16 -0.001737918 +17 0.0076418 +18 0 +19 -0.002086768 +20 0.01189976 +21 0 +22 -0.003394783 +23 0.01920377 +24 0 +25 -0.005341429 +26 0.03115848 +27 0 +28 -0.009246601 +29 0.0569053 +30 0 +31 -0.01372614 +32 0.1552163 +33 0 +34 -0.009509549 +35 0.8995189 +36 0 +37 -4.868964 +38 -0.9330782 +39 -0.3315787 +40 0 +41 -0.231541 +42 -0.1062172 +43 0 +44 0.009562558 +45 -0.001981598 +46 0 +47 0.02550559 +48 0.01108271 +49 0 +50 0.001678572 +51 0.002627547 +52 0 +53 -0.01340961 +54 -0.0008844769 +55 0 +56 -0.02077031 +57 -0.007703957 +58 0 +59 -0.03312464 +60 -0.02935615 + + +Inner cycle number 1: +Max det_pot = 0.006819374 + +Inner cycle number 2: +Max det_pot = 0.001778185 + +Inner cycle number 3: +Max det_pot = 0.001612224 + +Inner cycle number 4: +Max det_pot = 0.001460779 + +Inner cycle number 5: +Max det_pot = 0.001322726 + +Inner cycle number 6: +Max det_pot = 0.001197032 + +Inner cycle number 7: +Max det_pot = 0.001082715 + +Inner cycle number 8: +Max det_pot = 0.0009788494 + +Inner cycle number 9: +Max det_pot = 0.0008845645 + +Inner cycle number 10: +Max det_pot = 0.0007990475 + +Inner cycle number 11: +Max det_pot = 0.0007215408 + +Inner cycle number 12: +Max det_pot = 0.0006513419 + +Inner cycle number 13: +Max det_pot = 0.0005878008 + +Inner cycle number 14: +Max det_pot = 0.0005303179 + +Inner cycle number 15: +Max det_pot = 0.000478342 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009948919 +1 -0.001005083 +2 -0.001006221 +3 -0.001012218 +4 -0.0009960763 +5 -0.0009764661 +6 -0.0009459945 +7 -0.0008285487 +8 -0.0007509945 +9 -0.0006393756 +10 -0.0002924773 +11 -0.0001121232 +12 0.0001376787 +13 0.0007074621 +14 0.001027726 +15 0.001490071 +16 0.002394231 +17 0.003017137 +18 0.003914696 +19 0.005522603 +20 0.006777357 +21 0.008509916 +22 0.01141186 +23 0.01363531 +24 0.01652346 +25 0.02096235 +26 0.02348099 +27 0.02640383 +28 0.03034994 +29 0.02760684 +30 0.02355682 +31 0.01721373 +32 -0.01238284 +33 -0.04729386 +34 -0.09257671 +35 -0.2535477 +36 -0.5312227 +37 -0.3411027 +38 -0.1297431 +39 -0.0923602 +40 -0.05497734 +41 -0.01962562 +42 -0.009992757 +43 -0.0003598983 +44 0.001114291 +45 0.002530997 +46 0.003947703 +47 0.00189435 +48 0.0007374741 +49 -0.0004194022 +50 -0.0007907262 +51 -0.001996676 +52 -0.003202626 +53 -0.00191408 +54 -0.003350835 +55 -0.004787589 +56 -0.003503505 +57 -0.00609748 +58 -0.008691455 +59 -0.007404963 +Maximum potential change = 0.001604633 +Maximum charge distribution change = 0.0009626303 + +Current early stop count is: 0 + +Starting outer iteration number: 253 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998717 +2 3.99863 +3 0 +4 3.999111 +5 3.998238 +6 0 +7 3.99948 +8 3.997367 +9 0 +10 4.000585 +11 3.995647 +12 0 +13 4.000718 +14 3.993671 +15 0 +16 4.0006 +17 3.991082 +18 0 +19 4.000944 +20 3.986835 +21 0 +22 4.002269 +23 3.979528 +24 0 +25 4.004222 +26 3.96759 +27 0 +28 4.008149 +29 3.941816 +30 0 +31 4.012614 +32 3.843458 +33 0 +34 4.008368 +35 3.098916 +36 0 +37 33.29106 +38 14.74859 +39 28.75715 +40 0 +41 14.04231 +42 28.52906 +43 0 +44 13.80683 +45 28.42743 +46 0 +47 13.7848 +48 28.41148 +49 0 +50 13.81457 +51 28.42274 +52 0 +53 13.82374 +54 28.42344 +55 0 +56 13.83705 +57 28.43308 +58 0 +59 13.84344 +60 28.45191 + +Charge difference profile (A^-1): +1 0.0001317715 +2 0.0001683157 +3 0 +4 -0.0002536365 +5 0.0005468824 +6 0 +7 -0.0006316191 +8 0.001431447 +9 0 +10 -0.001728052 +11 0.003138347 +12 0 +13 -0.001869457 +14 0.005127385 +15 0 +16 -0.001742453 +17 0.007702852 +18 0 +19 -0.002095416 +20 0.01196344 +21 0 +22 -0.003412147 +23 0.01925695 +24 0 +25 -0.005373379 +26 0.03120907 +27 0 +28 -0.009292275 +29 0.0569692 +30 0 +31 -0.01376588 +32 0.1553403 +33 0 +34 -0.009510806 +35 0.8998693 +36 0 +37 -4.868492 +38 -0.9322899 +39 -0.3317592 +40 0 +41 -0.2319578 +42 -0.1064881 +43 0 +44 0.009467714 +45 -0.002037416 +46 0 +47 0.0255457 +48 0.01109073 +49 0 +50 0.001731527 +51 0.002647904 +52 0 +53 -0.01339266 +54 -0.0008734022 +55 0 +56 -0.02074546 +57 -0.007692615 +58 0 +59 -0.03309528 +60 -0.02933738 + + +Inner cycle number 1: +Max det_pot = 0.006821834 + +Inner cycle number 2: +Max det_pot = 0.001775338 + +Inner cycle number 3: +Max det_pot = 0.001609624 + +Inner cycle number 4: +Max det_pot = 0.001458407 + +Inner cycle number 5: +Max det_pot = 0.001320566 + +Inner cycle number 6: +Max det_pot = 0.001195066 + +Inner cycle number 7: +Max det_pot = 0.001080928 + +Inner cycle number 8: +Max det_pot = 0.0009772266 + +Inner cycle number 9: +Max det_pot = 0.0008830921 + +Inner cycle number 10: +Max det_pot = 0.0007977125 + +Inner cycle number 11: +Max det_pot = 0.0007203313 + +Inner cycle number 12: +Max det_pot = 0.0006502468 + +Inner cycle number 13: +Max det_pot = 0.0005868098 + +Inner cycle number 14: +Max det_pot = 0.0005294217 + +Inner cycle number 15: +Max det_pot = 0.0004775319 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009950873 +1 -0.001004059 +2 -0.001006461 +3 -0.001012266 +4 -0.0009936612 +5 -0.0009753193 +6 -0.0009445105 +7 -0.0008240749 +8 -0.0007478219 +9 -0.0006358285 +10 -0.0002858078 +11 -0.000105841 +12 0.0001452992 +13 0.0007194625 +14 0.001040414 +15 0.001505555 +16 0.002416419 +17 0.00304146 +18 0.003943654 +19 0.005560824 +20 0.006819329 +21 0.008557473 +22 0.0114686 +23 0.0136931 +24 0.01658101 +25 0.02101794 +26 0.02351454 +27 0.02640716 +28 0.03031107 +29 0.02748691 +30 0.02334107 +31 0.01688327 +32 -0.01287508 +33 -0.04795734 +34 -0.09341555 +35 -0.2546077 +36 -0.5326642 +37 -0.3421569 +38 -0.1304229 +39 -0.09285578 +40 -0.05528864 +41 -0.01976257 +42 -0.01007767 +43 -0.0003927679 +44 0.001112751 +45 0.002537305 +46 0.003961859 +47 0.001903811 +48 0.0007454842 +49 -0.0004128423 +50 -0.0007912616 +51 -0.001998816 +52 -0.003206369 +53 -0.001921937 +54 -0.0033608 +55 -0.004799662 +56 -0.003518789 +57 -0.006116013 +58 -0.008713237 +59 -0.007430449 +Maximum potential change = 0.001602005 +Maximum charge distribution change = 0.0008758347 + +Current early stop count is: 0 + +Starting outer iteration number: 254 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998718 +2 3.998592 +3 0 +4 3.999112 +5 3.998193 +6 0 +7 3.999481 +8 3.997318 +9 0 +10 4.000587 +11 3.995602 +12 0 +13 4.000721 +14 3.993623 +15 0 +16 4.000604 +17 3.991026 +18 0 +19 4.000953 +20 3.986777 +21 0 +22 4.002287 +23 3.97948 +24 0 +25 4.004254 +26 3.967545 +27 0 +28 4.008195 +29 3.941759 +30 0 +31 4.012654 +32 3.843343 +33 0 +34 4.008369 +35 3.098574 +36 0 +37 33.29031 +38 14.74769 +39 28.75728 +40 0 +41 14.04272 +42 28.52932 +43 0 +44 13.80694 +45 28.42748 +46 0 +47 13.78478 +48 28.41147 +49 0 +50 13.8145 +51 28.42271 +52 0 +53 13.82369 +54 28.42343 +55 0 +56 13.83702 +57 28.43307 +58 0 +59 13.84342 +60 28.45189 + +Charge difference profile (A^-1): +1 0.00013037 +2 0.0002062968 +3 0 +4 -0.0002546294 +5 0.0005916155 +6 0 +7 -0.000632838 +8 0.001480319 +9 0 +10 -0.001729793 +11 0.003183048 +12 0 +13 -0.001872207 +14 0.005175532 +15 0 +16 -0.001747074 +17 0.007758982 +18 0 +19 -0.002104183 +20 0.01202145 +21 0 +22 -0.00342964 +23 0.01930482 +24 0 +25 -0.005405426 +26 0.03125341 +27 0 +28 -0.009337936 +29 0.0570257 +30 0 +31 -0.0138055 +32 0.1554558 +33 0 +34 -0.009512125 +35 0.9002114 +36 0 +37 -4.867735 +38 -0.9313934 +39 -0.3318863 +40 0 +41 -0.232376 +42 -0.1067514 +43 0 +44 0.009359824 +45 -0.002094999 +46 0 +47 0.02556869 +48 0.01109552 +49 0 +50 0.001801529 +51 0.002674866 +52 0 +53 -0.01334427 +54 -0.0008601769 +55 0 +56 -0.02071817 +57 -0.007682416 +58 0 +59 -0.0330751 +60 -0.02932007 + + +Inner cycle number 1: +Max det_pot = 0.00682447 + +Inner cycle number 2: +Max det_pot = 0.00177232 + +Inner cycle number 3: +Max det_pot = 0.001606867 + +Inner cycle number 4: +Max det_pot = 0.001455892 + +Inner cycle number 5: +Max det_pot = 0.001318275 + +Inner cycle number 6: +Max det_pot = 0.001192982 + +Inner cycle number 7: +Max det_pot = 0.001079034 + +Inner cycle number 8: +Max det_pot = 0.000975506 + +Inner cycle number 9: +Max det_pot = 0.0008815309 + +Inner cycle number 10: +Max det_pot = 0.0007962971 + +Inner cycle number 11: +Max det_pot = 0.000719049 + +Inner cycle number 12: +Max det_pot = 0.0006490858 + +Inner cycle number 13: +Max det_pot = 0.0005857593 + +Inner cycle number 14: +Max det_pot = 0.0005284716 + +Inner cycle number 15: +Max det_pot = 0.000476673 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009951604 +1 -0.001002967 +2 -0.001006581 +3 -0.001012195 +4 -0.0009911999 +5 -0.0009740421 +6 -0.0009428886 +7 -0.0008195589 +8 -0.000744514 +9 -0.0006321399 +10 -0.0002790818 +11 -9.941749e-05 +12 0.0001530715 +13 0.0007315282 +14 0.001053273 +15 0.001521227 +16 0.002438674 +17 0.003065985 +18 0.003972813 +19 0.00559908 +20 0.006861441 +21 0.008605121 +22 0.01152522 +23 0.01375076 +24 0.01663825 +25 0.02107286 +26 0.02354736 +27 0.0264095 +28 0.03027077 +29 0.02736566 +30 0.02312397 +31 0.01655126 +32 -0.01336821 +33 -0.04862111 +34 -0.09425437 +35 -0.2556668 +36 -0.5341032 +37 -0.3432102 +38 -0.1311034 +39 -0.09335196 +40 -0.05560053 +41 -0.01990002 +42 -0.01016296 +43 -0.0004258947 +44 0.001111112 +45 0.002543542 +46 0.003975973 +47 0.001913283 +48 0.0007535312 +49 -0.0004062201 +50 -0.0007917645 +51 -0.002000912 +52 -0.00321006 +53 -0.00192978 +54 -0.003370743 +55 -0.004811705 +56 -0.003534067 +57 -0.006134531 +58 -0.008734995 +59 -0.007455904 +Maximum potential change = 0.001599219 +Maximum charge distribution change = 0.0009960803 + +Current early stop count is: 0 + +Starting outer iteration number: 255 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998719 +2 3.998557 +3 0 +4 3.999113 +5 3.998152 +6 0 +7 3.999483 +8 3.997274 +9 0 +10 4.000589 +11 3.995561 +12 0 +13 4.000723 +14 3.993579 +15 0 +16 4.000609 +17 3.990975 +18 0 +19 4.000961 +20 3.986726 +21 0 +22 4.002304 +23 3.979438 +24 0 +25 4.004286 +26 3.967508 +27 0 +28 4.008241 +29 3.941711 +30 0 +31 4.012693 +32 3.843237 +33 0 +34 4.008371 +35 3.098241 +36 0 +37 33.28971 +38 14.74687 +39 28.75743 +40 0 +41 14.04313 +42 28.52959 +43 0 +44 13.80704 +45 28.42754 +46 0 +47 13.78475 +48 28.41147 +49 0 +50 13.81444 +51 28.42269 +52 0 +53 13.82367 +54 28.42342 +55 0 +56 13.837 +57 28.43306 +58 0 +59 13.8434 +60 28.45187 + +Charge difference profile (A^-1): +1 0.0001289391 +2 0.0002416045 +3 0 +4 -0.0002556729 +5 0.0006328382 +6 0 +7 -0.0006341295 +8 0.001524964 +9 0 +10 -0.001731607 +11 0.003223864 +12 0 +13 -0.001875041 +14 0.005219391 +15 0 +16 -0.001751815 +17 0.007809738 +18 0 +19 -0.002113108 +20 0.01207311 +21 0 +22 -0.003447306 +23 0.01934666 +24 0 +25 -0.005437614 +26 0.03129045 +27 0 +28 -0.009383655 +29 0.05707382 +30 0 +31 -0.01384511 +32 0.1555615 +33 0 +34 -0.009513568 +35 0.9005439 +36 0 +37 -4.867141 +38 -0.9305638 +39 -0.332042 +40 0 +41 -0.2327863 +42 -0.1070177 +43 0 +44 0.009260278 +45 -0.002152274 +46 0 +47 0.02560198 +48 0.011102 +49 0 +50 0.001856855 +51 0.002696704 +52 0 +53 -0.01331928 +54 -0.0008491846 +55 0 +56 -0.0206951 +57 -0.007671941 +58 0 +59 -0.03304949 +60 -0.02930219 + + +Inner cycle number 1: +Max det_pot = 0.006827285 + +Inner cycle number 2: +Max det_pot = 0.001769415 + +Inner cycle number 3: +Max det_pot = 0.001604213 + +Inner cycle number 4: +Max det_pot = 0.001453472 + +Inner cycle number 5: +Max det_pot = 0.001316071 + +Inner cycle number 6: +Max det_pot = 0.001190976 + +Inner cycle number 7: +Max det_pot = 0.00107721 + +Inner cycle number 8: +Max det_pot = 0.0009738502 + +Inner cycle number 9: +Max det_pot = 0.0008800286 + +Inner cycle number 10: +Max det_pot = 0.0007949351 + +Inner cycle number 11: +Max det_pot = 0.0007178151 + +Inner cycle number 12: +Max det_pot = 0.0006479686 + +Inner cycle number 13: +Max det_pot = 0.0005847484 + +Inner cycle number 14: +Max det_pot = 0.0005275574 + +Inner cycle number 15: +Max det_pot = 0.0004758466 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009951179 +1 -0.001001814 +2 -0.001006585 +3 -0.001012009 +4 -0.0009887009 +5 -0.0009726413 +6 -0.0009411354 +7 -0.0008150114 +8 -0.0007410785 +9 -0.0006283162 +10 -0.0002723091 +11 -9.28594e-05 +12 0.0001609891 +13 0.0007436485 +14 0.001066298 +15 0.001537077 +16 0.002460982 +17 0.003090699 +18 0.004002163 +19 0.005637353 +20 0.00690368 +21 0.008652848 +22 0.01158168 +23 0.01380827 +24 0.01669518 +25 0.02112709 +26 0.02357942 +27 0.02641086 +28 0.03022903 +29 0.02724306 +30 0.0229055 +31 0.01621769 +32 -0.01386223 +33 -0.04928518 +34 -0.09509321 +35 -0.256725 +36 -0.5355398 +37 -0.3442625 +38 -0.1317845 +39 -0.09384873 +40 -0.055913 +41 -0.02003797 +42 -0.01024862 +43 -0.0004592644 +44 0.001109372 +45 0.002549717 +46 0.003990063 +47 0.001922767 +48 0.0007616039 +49 -0.0003995594 +50 -0.0007922391 +51 -0.002002987 +52 -0.003213735 +53 -0.00193761 +54 -0.003380668 +55 -0.004823725 +56 -0.003549338 +57 -0.00615303 +58 -0.008756722 +59 -0.007481327 +Maximum potential change = 0.001596538 +Maximum charge distribution change = 0.0009218584 + +Current early stop count is: 0 + +Starting outer iteration number: 256 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998721 +2 3.998525 +3 0 +4 3.999114 +5 3.998115 +6 0 +7 3.999484 +8 3.997234 +9 0 +10 4.000591 +11 3.995525 +12 0 +13 4.000726 +14 3.993541 +15 0 +16 4.000614 +17 3.990931 +18 0 +19 4.000971 +20 3.986682 +21 0 +22 4.002322 +23 3.979404 +24 0 +25 4.004318 +26 3.967481 +27 0 +28 4.008287 +29 3.941674 +30 0 +31 4.012733 +32 3.843145 +33 0 +34 4.008372 +35 3.097921 +36 0 +37 33.28925 +38 14.74611 +39 28.75762 +40 0 +41 14.04357 +42 28.52986 +43 0 +44 13.80715 +45 28.4276 +46 0 +47 13.78471 +48 28.41146 +49 0 +50 13.81437 +51 28.42267 +52 0 +53 13.82361 +54 28.4234 +55 0 +56 13.83697 +57 28.43305 +58 0 +59 13.84338 +60 28.45186 + +Charge difference profile (A^-1): +1 0.0001274681 +2 0.0002738678 +3 0 +4 -0.0002567847 +5 0.0006699166 +6 0 +7 -0.0006355155 +8 0.001564452 +9 0 +10 -0.001733513 +11 0.003259856 +12 0 +13 -0.001877981 +14 0.005257956 +15 0 +16 -0.001756707 +17 0.00785388 +18 0 +19 -0.002122226 +20 0.01211662 +21 0 +22 -0.003465174 +23 0.01938063 +24 0 +25 -0.005469981 +26 0.03131752 +27 0 +28 -0.009429481 +29 0.05711091 +30 0 +31 -0.01388476 +32 0.155654 +33 0 +34 -0.009515177 +35 0.9008639 +36 0 +37 -4.866677 +38 -0.9298124 +39 -0.3322295 +40 0 +41 -0.2332183 +42 -0.1072921 +43 0 +44 0.009149181 +45 -0.002212734 +46 0 +47 0.02563527 +48 0.01110737 +49 0 +50 0.001934983 +51 0.002722644 +52 0 +53 -0.0132663 +54 -0.0008334036 +55 0 +56 -0.02066898 +57 -0.007661825 +58 0 +59 -0.03303688 +60 -0.02928587 + + +Inner cycle number 1: +Max det_pot = 0.006830291 + +Inner cycle number 2: +Max det_pot = 0.001766603 + +Inner cycle number 3: +Max det_pot = 0.001601646 + +Inner cycle number 4: +Max det_pot = 0.00145113 + +Inner cycle number 5: +Max det_pot = 0.001313937 + +Inner cycle number 6: +Max det_pot = 0.001189035 + +Inner cycle number 7: +Max det_pot = 0.001075446 + +Inner cycle number 8: +Max det_pot = 0.0009722481 + +Inner cycle number 9: +Max det_pot = 0.000878575 + +Inner cycle number 10: +Max det_pot = 0.0007936172 + +Inner cycle number 11: +Max det_pot = 0.0007166212 + +Inner cycle number 12: +Max det_pot = 0.0006468877 + +Inner cycle number 13: +Max det_pot = 0.0005837703 + +Inner cycle number 14: +Max det_pot = 0.0005266728 + +Inner cycle number 15: +Max det_pot = 0.0004750469 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009949665 +1 -0.001000609 +2 -0.00100648 +3 -0.001011713 +4 -0.0009861756 +5 -0.0009711243 +6 -0.0009392584 +7 -0.0008104468 +8 -0.0007375237 +9 -0.0006243641 +10 -0.0002655035 +11 -8.617419e-05 +12 0.0001690449 +13 0.0007558088 +14 0.001079477 +15 0.001553096 +16 0.002483325 +17 0.00311559 +18 0.004031692 +19 0.005675621 +20 0.00694603 +21 0.008700642 +22 0.01163798 +23 0.01386562 +24 0.01675178 +25 0.0211806 +26 0.0236107 +27 0.02641121 +28 0.03018581 +29 0.02711911 +30 0.02268566 +31 0.01588254 +32 -0.01435714 +33 -0.04994958 +34 -0.0959321 +35 -0.2577824 +36 -0.5369741 +37 -0.345314 +38 -0.1324662 +39 -0.09434612 +40 -0.05622608 +41 -0.02017642 +42 -0.01033466 +43 -0.0004928949 +44 0.001107529 +45 0.002555828 +46 0.004004127 +47 0.001932264 +48 0.0007697191 +49 -0.0003928254 +50 -0.0007926818 +51 -0.002005016 +52 -0.003217351 +53 -0.001945425 +54 -0.003390571 +55 -0.004835717 +56 -0.003564602 +57 -0.00617152 +58 -0.008778437 +59 -0.007506721 +Maximum potential change = 0.001593944 +Maximum charge distribution change = 0.000834879 + +Current early stop count is: 0 + +Starting outer iteration number: 257 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998722 +2 3.998497 +3 0 +4 3.999115 +5 3.998084 +6 0 +7 3.999485 +8 3.997203 +9 0 +10 4.000593 +11 3.995497 +12 0 +13 4.000729 +14 3.993511 +15 0 +16 4.000619 +17 3.990897 +18 0 +19 4.00098 +20 3.986652 +21 0 +22 4.00234 +23 3.979384 +24 0 +25 4.004351 +26 3.967472 +27 0 +28 4.008332 +29 3.941656 +30 0 +31 4.012773 +32 3.843076 +33 0 +34 4.008374 +35 3.097622 +36 0 +37 33.28853 +38 14.74523 +39 28.75774 +40 0 +41 14.04397 +42 28.53012 +43 0 +44 13.80725 +45 28.42766 +46 0 +47 13.78468 +48 28.41146 +49 0 +50 13.81431 +51 28.42264 +52 0 +53 13.82359 +54 28.42339 +55 0 +56 13.83694 +57 28.43304 +58 0 +59 13.84335 +60 28.45184 + +Charge difference profile (A^-1): +1 0.0001260044 +2 0.0003018834 +3 0 +4 -0.0002579014 +5 0.0007008521 +6 0 +7 -0.0006369157 +8 0.001595894 +9 0 +10 -0.001735444 +11 0.003288143 +12 0 +13 -0.001880949 +14 0.005288121 +15 0 +16 -0.001761639 +17 0.007887561 +18 0 +19 -0.002131412 +20 0.01214651 +21 0 +22 -0.003483129 +23 0.01940108 +24 0 +25 -0.005502392 +26 0.03132662 +27 0 +28 -0.009475222 +29 0.0571289 +30 0 +31 -0.01392421 +32 0.1557228 +33 0 +34 -0.009516777 +35 0.9011624 +36 0 +37 -4.865957 +38 -0.9289278 +39 -0.332353 +40 0 +41 -0.2336181 +42 -0.1075528 +43 0 +44 0.009047668 +45 -0.002270861 +46 0 +47 0.02566709 +48 0.01111377 +49 0 +50 0.001988468 +51 0.00274394 +52 0 +53 -0.01323801 +54 -0.0008218621 +55 0 +56 -0.02064043 +57 -0.007650365 +58 0 +59 -0.03300559 +60 -0.02926693 + + +Inner cycle number 1: +Max det_pot = 0.006833515 + +Inner cycle number 2: +Max det_pot = 0.001763639 + +Inner cycle number 3: +Max det_pot = 0.001598938 + +Inner cycle number 4: +Max det_pot = 0.001448661 + +Inner cycle number 5: +Max det_pot = 0.001311688 + +Inner cycle number 6: +Max det_pot = 0.001186988 + +Inner cycle number 7: +Max det_pot = 0.001073586 + +Inner cycle number 8: +Max det_pot = 0.0009705588 + +Inner cycle number 9: +Max det_pot = 0.0008770423 + +Inner cycle number 10: +Max det_pot = 0.0007922277 + +Inner cycle number 11: +Max det_pot = 0.0007153623 + +Inner cycle number 12: +Max det_pot = 0.000645748 + +Inner cycle number 13: +Max det_pot = 0.000582739 + +Inner cycle number 14: +Max det_pot = 0.0005257401 + +Inner cycle number 15: +Max det_pot = 0.0004742039 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009947137 +1 -0.0009993671 +2 -0.00100627 +3 -0.001011313 +4 -0.0009836436 +5 -0.0009694994 +6 -0.0009372656 +7 -0.0008058914 +8 -0.0007338593 +9 -0.0006202914 +10 -0.0002586906 +11 -7.937098e-05 +12 0.0001772306 +13 0.0007679812 +14 0.001092801 +15 0.001569273 +16 0.002505669 +17 0.003140643 +18 0.004061385 +19 0.005713834 +20 0.006988475 +21 0.008748487 +22 0.01169405 +23 0.01392277 +24 0.01680803 +25 0.02123334 +26 0.02364119 +27 0.02641053 +28 0.03014106 +29 0.0269938 +30 0.02246443 +31 0.01554574 +32 -0.01485297 +33 -0.05061433 +34 -0.09677112 +35 -0.2588389 +36 -0.538406 +37 -0.3463645 +38 -0.1331484 +39 -0.09484407 +40 -0.05653972 +41 -0.02031536 +42 -0.01042106 +43 -0.0005267704 +44 0.001105586 +45 0.002561875 +46 0.004018164 +47 0.001941773 +48 0.0007778577 +49 -0.0003860572 +50 -0.0007930964 +51 -0.002007022 +52 -0.003220948 +53 -0.001953226 +54 -0.003400453 +55 -0.004847679 +56 -0.003579859 +57 -0.006189985 +58 -0.008800111 +59 -0.007532083 +Maximum potential change = 0.001591208 +Maximum charge distribution change = 0.0009829022 + +Current early stop count is: 0 + +Starting outer iteration number: 258 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998724 +2 3.998478 +3 0 +4 3.999116 +5 3.998068 +6 0 +7 3.999487 +8 3.997192 +9 0 +10 4.000595 +11 3.995489 +12 0 +13 4.000733 +14 3.993503 +15 0 +16 4.000624 +17 3.990891 +18 0 +19 4.000989 +20 3.98666 +21 0 +22 4.002359 +23 3.979402 +24 0 +25 4.004384 +26 3.967517 +27 0 +28 4.008379 +29 3.941693 +30 0 +31 4.012812 +32 3.843077 +33 0 +34 4.008376 +35 3.097386 +36 0 +37 33.28807 +38 14.74449 +39 28.75793 +40 0 +41 14.04438 +42 28.53039 +43 0 +44 13.80735 +45 28.42772 +46 0 +47 13.78463 +48 28.41145 +49 0 +50 13.81424 +51 28.42262 +52 0 +53 13.82354 +54 28.42338 +55 0 +56 13.83691 +57 28.43303 +58 0 +59 13.84333 +60 28.45182 + +Charge difference profile (A^-1): +1 0.0001244141 +2 0.0003201734 +3 0 +4 -0.0002592098 +5 0.0007166281 +6 0 +7 -0.0006385602 +8 0.001606293 +9 0 +10 -0.001737599 +11 0.003295744 +12 0 +13 -0.001884174 +14 0.005295927 +15 0 +16 -0.001766922 +17 0.007893538 +18 0 +19 -0.002141014 +20 0.01213827 +21 0 +22 -0.003501498 +23 0.01938275 +24 0 +25 -0.005535218 +26 0.03128182 +27 0 +28 -0.009521383 +29 0.05709143 +30 0 +31 -0.01396405 +32 0.1557213 +33 0 +34 -0.009518841 +35 0.9013988 +36 0 +37 -4.865497 +38 -0.9281922 +39 -0.3325429 +40 0 +41 -0.2340314 +42 -0.1078237 +43 0 +44 0.008947767 +45 -0.002330184 +46 0 +47 0.02571298 +48 0.01112003 +49 0 +50 0.002063702 +51 0.002768038 +52 0 +53 -0.01319225 +54 -0.0008068552 +55 0 +56 -0.020611 +57 -0.007638834 +58 0 +59 -0.03298327 +60 -0.02924898 + + +Inner cycle number 1: +Max det_pot = 0.006837167 + +Inner cycle number 2: +Max det_pot = 0.001760851 + +Inner cycle number 3: +Max det_pot = 0.001596392 + +Inner cycle number 4: +Max det_pot = 0.001446339 + +Inner cycle number 5: +Max det_pot = 0.001309573 + +Inner cycle number 6: +Max det_pot = 0.001185064 + +Inner cycle number 7: +Max det_pot = 0.001071837 + +Inner cycle number 8: +Max det_pot = 0.0009689706 + +Inner cycle number 9: +Max det_pot = 0.0008756014 + +Inner cycle number 10: +Max det_pot = 0.0007909214 + +Inner cycle number 11: +Max det_pot = 0.0007141789 + +Inner cycle number 12: +Max det_pot = 0.0006446765 + +Inner cycle number 13: +Max det_pot = 0.0005817695 + +Inner cycle number 14: +Max det_pot = 0.0005248634 + +Inner cycle number 15: +Max det_pot = 0.0004734113 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009943716 +1 -0.0009981246 +2 -0.001005966 +3 -0.001010821 +4 -0.0009811634 +5 -0.0009677805 +6 -0.0009351719 +7 -0.000801428 +8 -0.0007301023 +9 -0.0006161126 +10 -0.0002519526 +11 -7.24662e-05 +12 0.0001855311 +13 0.0007800773 +14 0.00110625 +15 0.001585589 +16 0.002527905 +17 0.003165835 +18 0.004091218 +19 0.005751841 +20 0.007030982 +21 0.008796356 +22 0.01174974 +23 0.01397971 +24 0.0168639 +25 0.02128506 +26 0.02367085 +27 0.0264088 +28 0.03009457 +29 0.02686708 +30 0.02224177 +31 0.01520702 +32 -0.01534975 +33 -0.05127948 +34 -0.0976106 +35 -0.259895 +36 -0.5398355 +37 -0.3474142 +38 -0.1338313 +39 -0.09534262 +40 -0.05685394 +41 -0.0204548 +42 -0.01050784 +43 -0.0005608901 +44 0.00110354 +45 0.002567867 +46 0.004032193 +47 0.001951294 +48 0.000786037 +49 -0.0003792201 +50 -0.0007934803 +51 -0.002008989 +52 -0.003224498 +53 -0.001961012 +54 -0.00341031 +55 -0.004859609 +56 -0.003595108 +57 -0.006208434 +58 -0.008821761 +59 -0.007557413 +Maximum potential change = 0.001588636 +Maximum charge distribution change = 0.0008172535 + +Current early stop count is: 0 + +Starting outer iteration number: 259 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998726 +2 3.998539 +3 0 +4 3.999118 +5 3.998182 +6 0 +7 3.999489 +8 3.997368 +9 0 +10 4.000597 +11 3.995668 +12 0 +13 4.000736 +14 3.993695 +15 0 +16 4.00063 +17 3.991132 +18 0 +19 4.000999 +20 3.987019 +21 0 +22 4.002377 +23 3.979782 +24 0 +25 4.004417 +26 3.968075 +27 0 +28 4.008425 +29 3.942249 +30 0 +31 4.012853 +32 3.843745 +33 0 +34 4.008379 +35 3.09773 +36 0 +37 33.28759 +38 14.74377 +39 28.75812 +40 0 +41 14.0448 +42 28.53067 +43 0 +44 13.80748 +45 28.42779 +46 0 +47 13.78461 +48 28.41145 +49 0 +50 13.81415 +51 28.42259 +52 0 +53 13.82346 +54 28.42336 +55 0 +56 13.83683 +57 28.43301 +58 0 +59 13.84326 +60 28.45179 + +Charge difference profile (A^-1): +1 0.0001228265 +2 0.0002592281 +3 0 +4 -0.0002605976 +5 0.0006027801 +6 0 +7 -0.0006403588 +8 0.001430366 +9 0 +10 -0.001739867 +11 0.0031171 +12 0 +13 -0.001887553 +14 0.005103599 +15 0 +16 -0.00177249 +17 0.007652855 +18 0 +19 -0.002150972 +20 0.01177954 +21 0 +22 -0.003520227 +23 0.01900309 +24 0 +25 -0.005568402 +26 0.03072361 +27 0 +28 -0.009568055 +29 0.05653603 +30 0 +31 -0.01400436 +32 0.1550536 +33 0 +34 -0.009521387 +35 0.9010552 +36 0 +37 -4.865019 +38 -0.9274713 +39 -0.3327314 +40 0 +41 -0.2344565 +42 -0.1080967 +43 0 +44 0.008821517 +45 -0.002398507 +46 0 +47 0.02573361 +48 0.0111224 +49 0 +50 0.002147541 +51 0.00279432 +52 0 +53 -0.013111 +54 -0.0007867386 +55 0 +56 -0.02053351 +57 -0.007618442 +58 0 +59 -0.03291325 +60 -0.02922333 + + +Inner cycle number 1: +Max det_pot = 0.006843328 + +Inner cycle number 2: +Max det_pot = 0.001758073 + +Inner cycle number 3: +Max det_pot = 0.001593855 + +Inner cycle number 4: +Max det_pot = 0.001444025 + +Inner cycle number 5: +Max det_pot = 0.001307465 + +Inner cycle number 6: +Max det_pot = 0.001183146 + +Inner cycle number 7: +Max det_pot = 0.001070094 + +Inner cycle number 8: +Max det_pot = 0.000967388 + +Inner cycle number 9: +Max det_pot = 0.0008741655 + +Inner cycle number 10: +Max det_pot = 0.0007896197 + +Inner cycle number 11: +Max det_pot = 0.0007129997 + +Inner cycle number 12: +Max det_pot = 0.0006436089 + +Inner cycle number 13: +Max det_pot = 0.0005808035 + +Inner cycle number 14: +Max det_pot = 0.0005239898 + +Inner cycle number 15: +Max det_pot = 0.0004726217 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009939968 +1 -0.0009972297 +2 -0.001005613 +3 -0.001010285 +4 -0.0009793026 +5 -0.0009660398 +6 -0.0009330501 +7 -0.0007978739 +8 -0.0007263516 +9 -0.0006119023 +10 -0.0002461074 +11 -6.55589e-05 +12 0.0001938667 +13 0.000791218 +14 0.001119716 +15 0.001601946 +16 0.002548949 +17 0.003191027 +18 0.004121052 +19 0.005788098 +20 0.007073364 +21 0.008844105 +22 0.01180346 +23 0.01403623 +24 0.01691919 +25 0.02133352 +26 0.0236994 +27 0.02640581 +28 0.03004403 +29 0.02673869 +30 0.02201744 +31 0.0148634 +32 -0.01584776 +33 -0.0519453 +34 -0.09845381 +35 -0.2609525 +36 -0.5412627 +37 -0.3484631 +38 -0.1345148 +39 -0.09584178 +40 -0.05716876 +41 -0.02059474 +42 -0.01059502 +43 -0.0005952918 +44 0.001101386 +45 0.002573781 +46 0.004046176 +47 0.001960825 +48 0.0007942599 +49 -0.0003723054 +50 -0.0007938319 +51 -0.002010892 +52 -0.003227952 +53 -0.001968779 +54 -0.003420109 +55 -0.004871438 +56 -0.003610343 +57 -0.006226829 +58 -0.008843315 +59 -0.007582707 +Maximum potential change = 0.001586073 +Maximum charge distribution change = 0.0008010373 + +Current early stop count is: 0 + +Starting outer iteration number: 260 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998728 +2 3.998669 +3 0 +4 3.99912 +5 3.998406 +6 0 +7 3.999492 +8 3.997701 +9 0 +10 4.000601 +11 3.996002 +12 0 +13 4.000741 +14 3.994056 +15 0 +16 4.000637 +17 3.991581 +18 0 +19 4.001011 +20 3.987671 +21 0 +22 4.002398 +23 3.980461 +24 0 +25 4.004452 +26 3.969057 +27 0 +28 4.008474 +29 3.943237 +30 0 +31 4.012896 +32 3.844966 +33 0 +34 4.008384 +35 3.098554 +36 0 +37 33.28701 +38 14.743 +39 28.75828 +40 0 +41 14.04522 +42 28.53094 +43 0 +44 13.80762 +45 28.42786 +46 0 +47 13.78462 +48 28.41145 +49 0 +50 13.81411 +51 28.42258 +52 0 +53 13.82341 +54 28.42334 +55 0 +56 13.83678 +57 28.43299 +58 0 +59 13.84319 +60 28.45177 + +Charge difference profile (A^-1): +1 0.0001200352 +2 0.0001299531 +3 0 +4 -0.0002633504 +5 0.0003785554 +6 0 +7 -0.0006436642 +8 0.001097153 +9 0 +10 -0.001743689 +11 0.002782494 +12 0 +13 -0.00189255 +14 0.004743092 +15 0 +16 -0.001779838 +17 0.007203685 +18 0 +19 -0.002162887 +20 0.01112784 +21 0 +22 -0.003541068 +23 0.0183234 +24 0 +25 -0.005603814 +26 0.02974171 +27 0 +28 -0.009617188 +29 0.05554795 +30 0 +31 -0.01404718 +32 0.1538323 +33 0 +34 -0.009526511 +35 0.9002306 +36 0 +37 -4.86444 +38 -0.9266961 +39 -0.3328913 +40 0 +41 -0.234876 +42 -0.1083663 +43 0 +44 0.008679036 +45 -0.002471276 +46 0 +47 0.02573003 +48 0.01112056 +49 0 +50 0.002189734 +51 0.002812367 +52 0 +53 -0.013064 +54 -0.0007746788 +55 0 +56 -0.02047673 +57 -0.007603058 +58 0 +59 -0.03284377 +60 -0.02920006 + + +Inner cycle number 1: +Max det_pot = 0.006853109 + +Inner cycle number 2: +Max det_pot = 0.001755254 + +Inner cycle number 3: +Max det_pot = 0.00159128 + +Inner cycle number 4: +Max det_pot = 0.001441677 + +Inner cycle number 5: +Max det_pot = 0.001305327 + +Inner cycle number 6: +Max det_pot = 0.001181201 + +Inner cycle number 7: +Max det_pot = 0.001068326 + +Inner cycle number 8: +Max det_pot = 0.0009657826 + +Inner cycle number 9: +Max det_pot = 0.0008727091 + +Inner cycle number 10: +Max det_pot = 0.0007882994 + +Inner cycle number 11: +Max det_pot = 0.0007118036 + +Inner cycle number 12: +Max det_pot = 0.0006425261 + +Inner cycle number 13: +Max det_pot = 0.0005798238 + +Inner cycle number 14: +Max det_pot = 0.0005231038 + +Inner cycle number 15: +Max det_pot = 0.0004718208 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009936675 +1 -0.0009969296 +2 -0.001005271 +3 -0.001009779 +4 -0.0009784543 +5 -0.0009643703 +6 -0.0009310013 +7 -0.0007957889 +8 -0.0007227322 +9 -0.0006077651 +10 -0.0002417102 +11 -5.877441e-05 +12 0.0002021266 +13 0.0008008045 +14 0.00113306 +15 0.00161821 +16 0.002568058 +17 0.003216044 +18 0.004150706 +19 0.00582156 +20 0.007115384 +21 0.008891537 +22 0.01185412 +23 0.01409208 +24 0.01697364 +25 0.02137719 +26 0.0237265 +27 0.02640128 +28 0.02998792 +29 0.02660829 +30 0.02179108 +31 0.0145129 +32 -0.01634743 +33 -0.05261221 +34 -0.09930294 +35 -0.2620129 +36 -0.5426875 +37 -0.3495111 +38 -0.1351989 +39 -0.09634152 +40 -0.05748417 +41 -0.02073518 +42 -0.01068259 +43 -0.0006299948 +44 0.001099119 +45 0.002579601 +46 0.004060083 +47 0.001970363 +48 0.0008024943 +49 -0.0003653744 +50 -0.0007941574 +51 -0.002012761 +52 -0.003231365 +53 -0.001976532 +54 -0.003429869 +55 -0.004883205 +56 -0.003625567 +57 -0.006245175 +58 -0.008864783 +59 -0.007607966 +Maximum potential change = 0.001583473 +Maximum charge distribution change = 0.001357063 + +Current early stop count is: 0 + +Starting outer iteration number: 261 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99873 +2 3.998489 +3 0 +4 3.999122 +5 3.998118 +6 0 +7 3.999494 +8 3.99729 +9 0 +10 4.000604 +11 3.995587 +12 0 +13 4.000745 +14 3.993613 +15 0 +16 4.000644 +17 3.991045 +18 0 +19 4.001023 +20 3.986907 +21 0 +22 4.002419 +23 3.979673 +24 0 +25 4.004488 +26 3.967939 +27 0 +28 4.008523 +29 3.942123 +30 0 +31 4.012937 +32 3.843472 +33 0 +34 4.008389 +35 3.097019 +36 0 +37 33.28629 +38 14.7421 +39 28.75839 +40 0 +41 14.04563 +42 28.5312 +43 0 +44 13.80774 +45 28.42792 +46 0 +47 13.78461 +48 28.41145 +49 0 +50 13.81408 +51 28.42256 +52 0 +53 13.8234 +54 28.42334 +55 0 +56 13.83676 +57 28.43298 +58 0 +59 13.84316 +60 28.45175 + +Charge difference profile (A^-1): +1 0.0001182744 +2 0.0003099953 +3 0 +4 -0.0002651509 +5 0.0006668585 +6 0 +7 -0.0006460198 +8 0.00150863 +9 0 +10 -0.001746918 +11 0.003197516 +12 0 +13 -0.001896952 +14 0.005185526 +15 0 +16 -0.001786376 +17 0.007739868 +18 0 +19 -0.002174209 +20 0.0118919 +21 0 +22 -0.003561681 +23 0.01911143 +24 0 +25 -0.005639181 +26 0.03085963 +27 0 +28 -0.009665379 +29 0.05666179 +30 0 +31 -0.01408901 +32 0.1553263 +33 0 +34 -0.009531561 +35 0.9017663 +36 0 +37 -4.863718 +38 -0.9258014 +39 -0.333 +40 0 +41 -0.2352784 +42 -0.1086274 +43 0 +44 0.008564633 +45 -0.002532664 +46 0 +47 0.02574069 +48 0.0111244 +49 0 +50 0.002225328 +51 0.002831485 +52 0 +53 -0.01305222 +54 -0.0007658472 +55 0 +56 -0.02045565 +57 -0.007592553 +58 0 +59 -0.03281324 +60 -0.02918108 + + +Inner cycle number 1: +Max det_pot = 0.006856574 + +Inner cycle number 2: +Max det_pot = 0.001752326 + +Inner cycle number 3: +Max det_pot = 0.001588607 + +Inner cycle number 4: +Max det_pot = 0.001439239 + +Inner cycle number 5: +Max det_pot = 0.001303106 + +Inner cycle number 6: +Max det_pot = 0.00117918 + +Inner cycle number 7: +Max det_pot = 0.001066489 + +Inner cycle number 8: +Max det_pot = 0.0009641149 + +Inner cycle number 9: +Max det_pot = 0.000871196 + +Inner cycle number 10: +Max det_pot = 0.0007869277 + +Inner cycle number 11: +Max det_pot = 0.0007105609 + +Inner cycle number 12: +Max det_pot = 0.000641401 + +Inner cycle number 13: +Max det_pot = 0.0005788058 + +Inner cycle number 14: +Max det_pot = 0.0005221831 + +Inner cycle number 15: +Max det_pot = 0.0004709886 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009932288 +1 -0.0009957531 +2 -0.001004825 +3 -0.001009166 +4 -0.0009761871 +5 -0.0009625807 +6 -0.000928829 +7 -0.0007916442 +8 -0.00071897 +9 -0.0006035001 +10 -0.0002352111 +11 -5.183423e-05 +12 0.000210525 +13 0.000812641 +14 0.001146583 +15 0.001634641 +16 0.002589903 +17 0.003241261 +18 0.004180548 +19 0.005858934 +20 0.007157579 +21 0.00893904 +22 0.01190869 +23 0.01414782 +24 0.0170278 +25 0.02142603 +26 0.02375295 +27 0.02639577 +28 0.02993624 +29 0.02647663 +30 0.02156345 +31 0.01416863 +32 -0.01684799 +33 -0.05327936 +34 -0.1001436 +35 -0.2630671 +36 -0.54411 +37 -0.3505581 +38 -0.1358835 +39 -0.09684182 +40 -0.05780014 +41 -0.02087611 +42 -0.01077053 +43 -0.0006649558 +44 0.001096748 +45 0.002585343 +46 0.004073937 +47 0.001979912 +48 0.0008107405 +49 -0.0003584305 +50 -0.0007944554 +51 -0.002014619 +52 -0.003234783 +53 -0.001984274 +54 -0.003439616 +55 -0.004894958 +56 -0.003640784 +57 -0.006263502 +58 -0.00888622 +59 -0.007633192 +Maximum potential change = 0.001580772 +Maximum charge distribution change = 0.00170633 + +Current early stop count is: 0 + +Starting outer iteration number: 262 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998731 +2 3.998892 +3 0 +4 3.999123 +5 3.998745 +6 0 +7 3.999496 +8 3.998145 +9 0 +10 4.000606 +11 3.996394 +12 0 +13 4.000748 +14 3.994507 +15 0 +16 4.000649 +17 3.992199 +18 0 +19 4.001032 +20 3.988428 +21 0 +22 4.002438 +23 3.981173 +24 0 +25 4.004521 +26 3.969971 +27 0 +28 4.008569 +29 3.944346 +30 0 +31 4.012978 +32 3.846175 +33 0 +34 4.008391 +35 3.099121 +36 0 +37 33.2856 +38 14.74124 +39 28.75851 +40 0 +41 14.04603 +42 28.53146 +43 0 +44 13.80787 +45 28.42799 +46 0 +47 13.78461 +48 28.41144 +49 0 +50 13.81407 +51 28.42254 +52 0 +53 13.82342 +54 28.42333 +55 0 +56 13.83678 +57 28.43298 +58 0 +59 13.84318 +60 28.45174 + +Charge difference profile (A^-1): +1 0.0001176711 +2 -9.317378e-05 +3 0 +4 -0.0002657528 +5 3.948217e-05 +6 0 +7 -0.0006471956 +8 0.0006539914 +9 0 +10 -0.001748554 +11 0.002390666 +12 0 +13 -0.001899775 +14 0.004291987 +15 0 +16 -0.001791661 +17 0.006585439 +18 0 +19 -0.002184073 +20 0.01037062 +21 0 +22 -0.003580416 +23 0.01761217 +24 0 +25 -0.005672349 +26 0.02882713 +27 0 +28 -0.00971231 +29 0.05443894 +30 0 +31 -0.01412944 +32 0.152624 +33 0 +34 -0.009534373 +35 0.8996641 +36 0 +37 -4.863026 +38 -0.9249412 +39 -0.3331192 +40 0 +41 -0.2356833 +42 -0.1088881 +43 0 +44 0.008431036 +45 -0.002600814 +46 0 +47 0.02573663 +48 0.01112664 +49 0 +50 0.002228354 +51 0.00284395 +52 0 +53 -0.01306947 +54 -0.0007621083 +55 0 +56 -0.0204793 +57 -0.00759156 +58 0 +59 -0.03282985 +60 -0.02916917 + + +Inner cycle number 1: +Max det_pot = 0.006870256 + +Inner cycle number 2: +Max det_pot = 0.001749473 + +Inner cycle number 3: +Max det_pot = 0.001586002 + +Inner cycle number 4: +Max det_pot = 0.001436864 + +Inner cycle number 5: +Max det_pot = 0.001300943 + +Inner cycle number 6: +Max det_pot = 0.001177212 + +Inner cycle number 7: +Max det_pot = 0.001064701 + +Inner cycle number 8: +Max det_pot = 0.0009624909 + +Inner cycle number 9: +Max det_pot = 0.0008697228 + +Inner cycle number 10: +Max det_pot = 0.0007855922 + +Inner cycle number 11: +Max det_pot = 0.0007093512 + +Inner cycle number 12: +Max det_pot = 0.0006403059 + +Inner cycle number 13: +Max det_pot = 0.0005778149 + +Inner cycle number 14: +Max det_pot = 0.0005212871 + +Inner cycle number 15: +Max det_pot = 0.0004701786 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009929891 +1 -0.0009965337 +2 -0.001004522 +3 -0.001008703 +4 -0.0009769562 +5 -0.0009610502 +6 -0.0009268894 +7 -0.0007916248 +8 -0.0007155682 +9 -0.0005994553 +10 -0.0002326016 +11 -4.522588e-05 +12 0.0002186842 +13 0.0008201863 +14 0.001159739 +15 0.001650758 +16 0.002606225 +17 0.003265976 +18 0.004209939 +19 0.005888995 +20 0.007199024 +21 0.008985966 +22 0.01195588 +23 0.01420252 +24 0.01708081 +25 0.02146443 +26 0.02377751 +27 0.02638835 +28 0.02987249 +29 0.02634246 +30 0.02133334 +31 0.01380951 +32 -0.01735063 +33 -0.0539481 +34 -0.1009989 +35 -0.2641296 +36 -0.54553 +37 -0.3516042 +38 -0.1365687 +39 -0.09734269 +40 -0.05811668 +41 -0.02101754 +42 -0.01085887 +43 -0.0007002063 +44 0.001094267 +45 0.002590991 +46 0.004087715 +47 0.001989469 +48 0.0008189748 +49 -0.0003515197 +50 -0.0007947311 +51 -0.002016487 +52 -0.003238243 +53 -0.001992007 +54 -0.003449381 +55 -0.004906755 +56 -0.003656 +57 -0.006281845 +58 -0.008907689 +59 -0.007658392 +Maximum potential change = 0.001578142 +Maximum charge distribution change = 0.003002557 + +Current early stop count is: 0 + +Starting outer iteration number: 263 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998734 +2 3.998725 +3 0 +4 3.999127 +5 3.998496 +6 0 +7 3.9995 +8 3.997811 +9 0 +10 4.000612 +11 3.996075 +12 0 +13 4.000755 +14 3.994158 +15 0 +16 4.000658 +17 3.99176 +18 0 +19 4.001047 +20 3.987852 +21 0 +22 4.002461 +23 3.980608 +24 0 +25 4.004559 +26 3.969215 +27 0 +28 4.008621 +29 3.943531 +30 0 +31 4.013023 +32 3.845106 +33 0 +34 4.0084 +35 3.097959 +36 0 +37 33.28495 +38 14.7404 +39 28.75863 +40 0 +41 14.04644 +42 28.53172 +43 0 +44 13.80799 +45 28.42806 +46 0 +47 13.78461 +48 28.41144 +49 0 +50 13.81405 +51 28.42253 +52 0 +53 13.82341 +54 28.42333 +55 0 +56 13.83679 +57 28.43298 +58 0 +59 13.84319 +60 28.45173 + +Charge difference profile (A^-1): +1 0.0001138763 +2 7.344885e-05 +3 0 +4 -0.0002699069 +5 0.00028931 +6 0 +7 -0.0006521116 +8 0.0009879451 +9 0 +10 -0.001754389 +11 0.002709499 +12 0 +13 -0.001906866 +14 0.004640936 +15 0 +16 -0.001801168 +17 0.007024803 +18 0 +19 -0.002198591 +20 0.01094651 +21 0 +22 -0.003604349 +23 0.01817687 +24 0 +25 -0.005711013 +26 0.02958402 +27 0 +28 -0.009764094 +29 0.05525373 +30 0 +31 -0.01417488 +32 0.1536926 +33 0 +34 -0.009543165 +35 0.9008254 +36 0 +37 -4.862384 +38 -0.9240978 +39 -0.3332439 +40 0 +41 -0.23609 +42 -0.109153 +43 0 +44 0.008307486 +45 -0.002666457 +46 0 +47 0.02573969 +48 0.01112674 +49 0 +50 0.002251185 +51 0.002860448 +52 0 +53 -0.01306429 +54 -0.0007565216 +55 0 +56 -0.0204896 +57 -0.007589065 +58 0 +59 -0.03284081 +60 -0.02915896 + + +Inner cycle number 1: +Max det_pot = 0.006877719 + +Inner cycle number 2: +Max det_pot = 0.001746634 + +Inner cycle number 3: +Max det_pot = 0.001583409 + +Inner cycle number 4: +Max det_pot = 0.001434499 + +Inner cycle number 5: +Max det_pot = 0.001298788 + +Inner cycle number 6: +Max det_pot = 0.001175252 + +Inner cycle number 7: +Max det_pot = 0.001062919 + +Inner cycle number 8: +Max det_pot = 0.0009608736 + +Inner cycle number 9: +Max det_pot = 0.0008682555 + +Inner cycle number 10: +Max det_pot = 0.000784262 + +Inner cycle number 11: +Max det_pot = 0.0007081462 + +Inner cycle number 12: +Max det_pot = 0.0006392149 + +Inner cycle number 13: +Max det_pot = 0.0005768278 + +Inner cycle number 14: +Max det_pot = 0.0005203944 + +Inner cycle number 15: +Max det_pot = 0.0004693717 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009927319 +1 -0.0009963051 +2 -0.001004183 +3 -0.001008223 +4 -0.0009761896 +5 -0.0009595016 +6 -0.0009249466 +7 -0.0007895242 +8 -0.0007121537 +9 -0.0005954059 +10 -0.0002279937 +11 -3.85921e-05 +12 0.0002268525 +13 0.0008299351 +14 0.001172927 +15 0.001666885 +16 0.002625348 +17 0.003290706 +18 0.00423931 +19 0.005922724 +20 0.007240407 +21 0.009032745 +22 0.01200653 +23 0.01425685 +24 0.01713324 +25 0.02150707 +26 0.02380108 +27 0.02637965 +28 0.02981269 +29 0.02620668 +30 0.02110161 +31 0.01345575 +32 -0.0178546 +33 -0.0546175 +34 -0.1018468 +35 -0.2651866 +36 -0.5469477 +37 -0.3526493 +38 -0.1372544 +39 -0.09784411 +40 -0.05843379 +41 -0.02115946 +42 -0.01094759 +43 -0.0007357287 +44 0.001091679 +45 0.002596555 +46 0.004101431 +47 0.001999034 +48 0.000827213 +49 -0.0003446082 +50 -0.0007949812 +51 -0.002018344 +52 -0.003241706 +53 -0.001999731 +54 -0.003459151 +55 -0.004918571 +56 -0.003671214 +57 -0.006300194 +58 -0.008929174 +59 -0.007683565 +Maximum potential change = 0.001575522 +Maximum charge distribution change = 0.001290369 + +Current early stop count is: 0 + +Starting outer iteration number: 264 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99874 +2 3.998432 +3 0 +4 3.999133 +5 3.998051 +6 0 +7 3.999507 +8 3.997213 +9 0 +10 4.000619 +11 3.995507 +12 0 +13 4.000764 +14 3.993533 +15 0 +16 4.000669 +17 3.990966 +18 0 +19 4.001063 +20 3.986811 +21 0 +22 4.002487 +23 3.979587 +24 0 +25 4.004599 +26 3.967842 +27 0 +28 4.008673 +29 3.94204 +30 0 +31 4.013069 +32 3.8432 +33 0 +34 4.008409 +35 3.096076 +36 0 +37 33.28461 +38 14.7398 +39 28.75886 +40 0 +41 14.04686 +42 28.532 +43 0 +44 13.80815 +45 28.42814 +46 0 +47 13.78462 +48 28.41145 +49 0 +50 13.81402 +51 28.42251 +52 0 +53 13.82338 +54 28.42332 +55 0 +56 13.83676 +57 28.43297 +58 0 +59 13.84317 +60 28.45171 + +Charge difference profile (A^-1): +1 0.000108219 +2 0.0003670473 +3 0 +4 -0.0002758391 +5 0.0007340175 +6 0 +7 -0.0006586674 +8 0.001585917 +9 0 +10 -0.001761768 +11 0.003277532 +12 0 +13 -0.001915494 +14 0.00526533 +15 0 +16 -0.001812107 +17 0.007818937 +18 0 +19 -0.002214398 +20 0.01198775 +21 0 +22 -0.003629384 +23 0.0191979 +24 0 +25 -0.00575057 +26 0.03095694 +27 0 +28 -0.009816175 +29 0.05674466 +30 0 +31 -0.01422038 +32 0.1555988 +33 0 +34 -0.009552261 +35 0.9027092 +36 0 +37 -4.862041 +38 -0.9234972 +39 -0.3334733 +40 0 +41 -0.2365114 +42 -0.1094326 +43 0 +44 0.008152597 +45 -0.002748641 +46 0 +47 0.02572563 +48 0.01111744 +49 0 +50 0.002286177 +51 0.00287562 +52 0 +53 -0.01303702 +54 -0.0007480913 +55 0 +56 -0.0204631 +57 -0.007578596 +58 0 +59 -0.03282035 +60 -0.02914257 + + +Inner cycle number 1: +Max det_pot = 0.006879635 + +Inner cycle number 2: +Max det_pot = 0.001743972 + +Inner cycle number 3: +Max det_pot = 0.001580978 + +Inner cycle number 4: +Max det_pot = 0.001432282 + +Inner cycle number 5: +Max det_pot = 0.00129677 + +Inner cycle number 6: +Max det_pot = 0.001173416 + +Inner cycle number 7: +Max det_pot = 0.00106125 + +Inner cycle number 8: +Max det_pot = 0.0009593578 + +Inner cycle number 9: +Max det_pot = 0.0008668803 + +Inner cycle number 10: +Max det_pot = 0.0007830154 + +Inner cycle number 11: +Max det_pot = 0.0007070168 + +Inner cycle number 12: +Max det_pot = 0.0006381925 + +Inner cycle number 13: +Max det_pot = 0.0005759027 + +Inner cycle number 14: +Max det_pot = 0.0005195578 + +Inner cycle number 15: +Max det_pot = 0.0004686155 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009923342 +1 -0.000994819 +2 -0.001003708 +3 -0.001007624 +4 -0.000973513 +5 -0.0009577794 +6 -0.0009228569 +7 -0.0007848368 +8 -0.0007085207 +9 -0.0005912101 +10 -0.0002209135 +11 -3.173536e-05 +12 0.000235185 +13 0.000842413 +14 0.001186368 +15 0.001683219 +16 0.002647953 +17 0.003315735 +18 0.004268925 +19 0.005961009 +20 0.007282094 +21 0.009079642 +22 0.01206149 +23 0.01431121 +24 0.01718546 +25 0.02155512 +26 0.02382417 +27 0.02637009 +28 0.02975814 +29 0.02606984 +30 0.02086875 +31 0.01310895 +32 -0.0183592 +33 -0.055287 +34 -0.1026854 +35 -0.2662369 +36 -0.5483633 +37 -0.3536937 +38 -0.1379408 +39 -0.09834614 +40 -0.05875149 +41 -0.02130188 +42 -0.01103673 +43 -0.0007715692 +44 0.001088969 +45 0.002602014 +46 0.004115058 +47 0.0020086 +48 0.0008354592 +49 -0.0003376815 +50 -0.0007952068 +51 -0.002020177 +52 -0.003245146 +53 -0.002007444 +54 -0.0034689 +55 -0.004930355 +56 -0.00368642 +57 -0.006318526 +58 -0.008950632 +59 -0.007708708 +Maximum potential change = 0.001573067 +Maximum charge distribution change = 0.002118081 + +Current early stop count is: 0 + +Starting outer iteration number: 265 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998739 +2 3.998394 +3 0 +4 3.999132 +5 3.997996 +6 0 +7 3.999506 +8 3.99714 +9 0 +10 4.000618 +11 3.995436 +12 0 +13 4.000764 +14 3.993457 +15 0 +16 4.000672 +17 3.990875 +18 0 +19 4.00107 +20 3.98669 +21 0 +22 4.002502 +23 3.979469 +24 0 +25 4.004629 +26 3.967684 +27 0 +28 4.008716 +29 3.941877 +30 0 +31 4.013104 +32 3.842936 +33 0 +34 4.008408 +35 3.095618 +36 0 +37 33.28377 +38 14.73878 +39 28.75891 +40 0 +41 14.04724 +42 28.53225 +43 0 +44 13.8082 +45 28.42818 +46 0 +47 13.78455 +48 28.41143 +49 0 +50 13.81392 +51 28.42248 +52 0 +53 13.82334 +54 28.4233 +55 0 +56 13.83672 +57 28.43295 +58 0 +59 13.84313 +60 28.45169 + +Charge difference profile (A^-1): +1 0.0001092688 +2 0.0004047354 +3 0 +4 -0.0002744831 +5 0.0007887219 +6 0 +7 -0.0006575913 +8 0.001658631 +9 0 +10 -0.001761346 +11 0.00334896 +12 0 +13 -0.001916098 +14 0.005341515 +15 0 +16 -0.001814709 +17 0.007910258 +18 0 +19 -0.002221387 +20 0.01210909 +21 0 +22 -0.003645309 +23 0.01931575 +24 0 +25 -0.005780495 +26 0.03111435 +27 0 +28 -0.009858412 +29 0.0569083 +30 0 +31 -0.01425544 +32 0.1558625 +33 0 +34 -0.009550756 +35 0.9031674 +36 0 +37 -4.861201 +38 -0.9224811 +39 -0.3335208 +40 0 +41 -0.236892 +42 -0.1096813 +43 0 +44 0.008097275 +45 -0.002789137 +46 0 +47 0.02580203 +48 0.01113692 +49 0 +50 0.002378639 +51 0.002907391 +52 0 +53 -0.01299134 +54 -0.0007289313 +55 0 +56 -0.02042094 +57 -0.007562093 +58 0 +59 -0.03278076 +60 -0.02912001 + + +Inner cycle number 1: +Max det_pot = 0.006882052 + +Inner cycle number 2: +Max det_pot = 0.001741007 + +Inner cycle number 3: +Max det_pot = 0.00157827 + +Inner cycle number 4: +Max det_pot = 0.001429813 + +Inner cycle number 5: +Max det_pot = 0.001294521 + +Inner cycle number 6: +Max det_pot = 0.00117137 + +Inner cycle number 7: +Max det_pot = 0.001059391 + +Inner cycle number 8: +Max det_pot = 0.0009576695 + +Inner cycle number 9: +Max det_pot = 0.0008653486 + +Inner cycle number 10: +Max det_pot = 0.0007816269 + +Inner cycle number 11: +Max det_pot = 0.000705759 + +Inner cycle number 12: +Max det_pot = 0.0006370538 + +Inner cycle number 13: +Max det_pot = 0.0005748724 + +Inner cycle number 14: +Max det_pot = 0.0005186261 + +Inner cycle number 15: +Max det_pot = 0.0004677733 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000991825 +1 -0.0009933669 +2 -0.001003146 +3 -0.001006915 +4 -0.0009708977 +5 -0.0009559582 +6 -0.0009206446 +7 -0.0007802212 +8 -0.000704769 +9 -0.0005868866 +10 -0.0002138752 +11 -2.47499e-05 +12 0.0002436577 +13 0.0008548438 +14 0.001199956 +15 0.001699717 +16 0.002670478 +17 0.003340925 +18 0.004298716 +19 0.005999181 +20 0.007323901 +21 0.009126596 +22 0.01211617 +23 0.01436539 +24 0.01723737 +25 0.0216024 +26 0.02384655 +27 0.02635955 +28 0.02970206 +29 0.02593175 +30 0.02063462 +31 0.01276061 +32 -0.0188645 +33 -0.05595677 +34 -0.1035241 +35 -0.2672864 +36 -0.5497763 +37 -0.354737 +38 -0.1386276 +39 -0.09884868 +40 -0.05906972 +41 -0.02144479 +42 -0.01112619 +43 -0.0008075796 +44 0.00108617 +45 0.00260745 +46 0.00412873 +47 0.002018188 +48 0.0008437645 +49 -0.0003306585 +50 -0.000795396 +51 -0.002021967 +52 -0.003248539 +53 -0.002015137 +54 -0.003478614 +55 -0.00494209 +56 -0.003701614 +57 -0.006336826 +58 -0.008972038 +59 -0.007733817 +Maximum potential change = 0.001570332 +Maximum charge distribution change = 0.001128942 + +Current early stop count is: 0 + +Starting outer iteration number: 266 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998743 +2 3.998489 +3 0 +4 3.999135 +5 3.998139 +6 0 +7 3.99951 +8 3.997326 +9 0 +10 4.000623 +11 3.995604 +12 0 +13 4.00077 +14 3.993648 +15 0 +16 4.000679 +17 3.99113 +18 0 +19 4.001082 +20 3.987008 +21 0 +22 4.002523 +23 3.979774 +24 0 +25 4.004663 +26 3.968081 +27 0 +28 4.008763 +29 3.942341 +30 0 +31 4.013144 +32 3.843437 +33 0 +34 4.008411 +35 3.09582 +36 0 +37 33.28327 +38 14.73806 +39 28.75908 +40 0 +41 14.04764 +42 28.53252 +43 0 +44 13.80833 +45 28.42825 +46 0 +47 13.78453 +48 28.41143 +49 0 +50 13.81388 +51 28.42246 +52 0 +53 13.82331 +54 28.42329 +55 0 +56 13.8367 +57 28.43294 +58 0 +59 13.8431 +60 28.45167 + +Charge difference profile (A^-1): +1 0.0001057066 +2 0.0003097693 +3 0 +4 -0.0002778283 +5 0.0006459799 +6 0 +7 -0.0006612588 +8 0.001472341 +9 0 +10 -0.00176555 +11 0.003180779 +12 0 +13 -0.00192139 +14 0.005150385 +15 0 +16 -0.001822139 +17 0.007654569 +18 0 +19 -0.002233226 +20 0.01179104 +21 0 +22 -0.003665974 +23 0.01901057 +24 0 +25 -0.005815122 +26 0.0307173 +27 0 +28 -0.009905381 +29 0.05644433 +30 0 +31 -0.01429522 +32 0.1553618 +33 0 +34 -0.009553898 +35 0.9029649 +36 0 +37 -4.860698 +38 -0.9217563 +39 -0.3336914 +40 0 +41 -0.2372959 +42 -0.1099491 +43 0 +44 0.007968041 +45 -0.002860949 +46 0 +47 0.02582049 +48 0.01113692 +49 0 +50 0.002424098 +51 0.002924667 +52 0 +53 -0.01295963 +54 -0.0007179628 +55 0 +56 -0.020394 +57 -0.007551372 +58 0 +59 -0.03275498 +60 -0.02910284 + + +Inner cycle number 1: +Max det_pot = 0.006886897 + +Inner cycle number 2: +Max det_pot = 0.001738276 + +Inner cycle number 3: +Max det_pot = 0.001575776 + +Inner cycle number 4: +Max det_pot = 0.001427539 + +Inner cycle number 5: +Max det_pot = 0.00129245 + +Inner cycle number 6: +Max det_pot = 0.001169486 + +Inner cycle number 7: +Max det_pot = 0.001057678 + +Inner cycle number 8: +Max det_pot = 0.0009561149 + +Inner cycle number 9: +Max det_pot = 0.0008639383 + +Inner cycle number 10: +Max det_pot = 0.0007803485 + +Inner cycle number 11: +Max det_pot = 0.000704601 + +Inner cycle number 12: +Max det_pot = 0.0006360054 + +Inner cycle number 13: +Max det_pot = 0.0005739239 + +Inner cycle number 14: +Max det_pot = 0.0005177683 + +Inner cycle number 15: +Max det_pot = 0.0004669981 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009913139 +1 -0.0009924259 +2 -0.00100256 +3 -0.001006189 +4 -0.0009690485 +5 -0.0009541282 +6 -0.000918422 +7 -0.0007765968 +8 -0.0007010116 +9 -0.0005825423 +10 -0.0002077258 +11 -1.774145e-05 +12 0.0002521558 +13 0.00086628 +14 0.001213571 +15 0.00171624 +16 0.002691691 +17 0.003366122 +18 0.004328516 +19 0.006035689 +20 0.007365636 +21 0.009173441 +22 0.01216909 +23 0.01441922 +24 0.01728877 +25 0.02164695 +26 0.02386796 +27 0.02634781 +28 0.02964224 +29 0.02579215 +30 0.02039897 +31 0.012408 +32 -0.01937077 +33 -0.05662708 +34 -0.1043659 +35 -0.268337 +36 -0.5511871 +37 -0.3557795 +38 -0.1393151 +39 -0.09935179 +40 -0.05938852 +41 -0.0215882 +42 -0.01121604 +43 -0.0008438809 +44 0.001083256 +45 0.002612803 +46 0.00414235 +47 0.002027781 +48 0.0008520828 +49 -0.0003236157 +50 -0.0007955602 +51 -0.002023734 +52 -0.003251907 +53 -0.002022818 +54 -0.003488309 +55 -0.0049538 +56 -0.0037168 +57 -0.006355108 +58 -0.008993416 +59 -0.007758895 +Maximum potential change = 0.001567814 +Maximum charge distribution change = 0.0008053887 + +Current early stop count is: 0 + +Starting outer iteration number: 267 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998744 +2 3.999119 +3 0 +4 3.999137 +5 3.999055 +6 0 +7 3.999512 +8 3.998503 +9 0 +10 4.000625 +11 3.996677 +12 0 +13 4.000774 +14 3.994853 +15 0 +16 4.000686 +17 3.992707 +18 0 +19 4.001093 +20 3.988955 +21 0 +22 4.002543 +23 3.981625 +24 0 +25 4.004698 +26 3.970458 +27 0 +28 4.00881 +29 3.945098 +30 0 +31 4.013185 +32 3.846688 +33 0 +34 4.008415 +35 3.098403 +36 0 +37 33.28285 +38 14.7374 +39 28.75928 +40 0 +41 14.04805 +42 28.53279 +43 0 +44 13.80847 +45 28.42833 +46 0 +47 13.7845 +48 28.41143 +49 0 +50 13.81383 +51 28.42245 +52 0 +53 13.82327 +54 28.42327 +55 0 +56 13.83667 +57 28.43293 +58 0 +59 13.84307 +60 28.45165 + +Charge difference profile (A^-1): +1 0.0001041872 +2 -0.0003199415 +3 0 +4 -0.0002796029 +5 -0.0002697185 +6 0 +7 -0.0006637022 +8 0.0002955324 +9 0 +10 -0.001768333 +11 0.002107717 +12 0 +13 -0.00192548 +14 0.00394521 +15 0 +16 -0.001828993 +17 0.006077598 +18 0 +19 -0.002244815 +20 0.009843466 +21 0 +22 -0.003686268 +23 0.01715974 +24 0 +25 -0.005849653 +26 0.02834107 +27 0 +28 -0.009953296 +29 0.05368639 +30 0 +31 -0.01433633 +32 0.1521108 +33 0 +34 -0.0095578 +35 0.9003819 +36 0 +37 -4.860276 +38 -0.9211031 +39 -0.3338922 +40 0 +41 -0.2376991 +42 -0.1102168 +43 0 +44 0.007828782 +45 -0.00293758 +46 0 +47 0.02584263 +48 0.01113888 +49 0 +50 0.002469717 +51 0.002940791 +52 0 +53 -0.01292649 +54 -0.0007049938 +55 0 +56 -0.02036441 +57 -0.007539156 +58 0 +59 -0.03272428 +60 -0.02908293 + + +Inner cycle number 1: +Max det_pot = 0.006902085 + +Inner cycle number 2: +Max det_pot = 0.001735651 + +Inner cycle number 3: +Max det_pot = 0.00157338 + +Inner cycle number 4: +Max det_pot = 0.001425354 + +Inner cycle number 5: +Max det_pot = 0.00129046 + +Inner cycle number 6: +Max det_pot = 0.001167676 + +Inner cycle number 7: +Max det_pot = 0.001056034 + +Inner cycle number 8: +Max det_pot = 0.0009546221 + +Inner cycle number 9: +Max det_pot = 0.0008625842 + +Inner cycle number 10: +Max det_pot = 0.0007791211 + +Inner cycle number 11: +Max det_pot = 0.0007034892 + +Inner cycle number 12: +Max det_pot = 0.000634999 + +Inner cycle number 13: +Max det_pot = 0.0005730134 + +Inner cycle number 14: +Max det_pot = 0.000516945 + +Inner cycle number 15: +Max det_pot = 0.0004662539 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009911572 +1 -0.0009943195 +2 -0.001002242 +3 -0.001005729 +4 -0.0009713064 +5 -0.0009527051 +6 -0.0009165583 +7 -0.0007782423 +8 -0.0006977663 +9 -0.0005785246 +10 -0.0002063742 +11 -1.119232e-05 +12 0.0002602967 +13 0.0008723397 +14 0.001226663 +15 0.001732289 +16 0.002705878 +17 0.003390608 +18 0.004357702 +19 0.00606349 +20 0.007406428 +21 0.009219572 +22 0.01221356 +23 0.01447185 +24 0.0173389 +25 0.02168022 +26 0.02388735 +27 0.02633399 +28 0.02956872 +29 0.02564987 +30 0.02016071 +31 0.01203905 +32 -0.01987925 +33 -0.05729913 +34 -0.1052239 +35 -0.269397 +36 -0.5525957 +37 -0.3568213 +38 -0.1400031 +39 -0.09985548 +40 -0.05970788 +41 -0.0217321 +42 -0.01130629 +43 -0.0008804764 +44 0.001080225 +45 0.002618078 +46 0.004155932 +47 0.002037383 +48 0.0008604187 +49 -0.0003165461 +50 -0.0007956992 +51 -0.002025473 +52 -0.003255247 +53 -0.002030484 +54 -0.003497982 +55 -0.00496548 +56 -0.003731978 +57 -0.006373367 +58 -0.009014757 +59 -0.00778394 +Maximum potential change = 0.001565395 +Maximum charge distribution change = 0.00361221 + +Current early stop count is: 0 + +Starting outer iteration number: 268 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99875 +2 3.999232 +3 0 +4 3.999143 +5 3.999222 +6 0 +7 3.999519 +8 3.998721 +9 0 +10 4.000634 +11 3.996873 +12 0 +13 4.000783 +14 3.995076 +15 0 +16 4.000698 +17 3.993005 +18 0 +19 4.001111 +20 3.989324 +21 0 +22 4.00257 +23 3.981976 +24 0 +25 4.004739 +26 3.970912 +27 0 +28 4.008865 +29 3.945638 +30 0 +31 4.013232 +32 3.847278 +33 0 +34 4.008426 +35 3.098679 +36 0 +37 33.28232 +38 14.73666 +39 28.75944 +40 0 +41 14.04845 +42 28.53305 +43 0 +44 13.8086 +45 28.4284 +46 0 +47 13.78448 +48 28.41143 +49 0 +50 13.81378 +51 28.42243 +52 0 +53 13.82324 +54 28.42326 +55 0 +56 13.83664 +57 28.43292 +58 0 +59 13.84304 +60 28.45164 + +Charge difference profile (A^-1): +1 9.854455e-05 +2 -0.0004331768 +3 0 +4 -0.0002859632 +5 -0.0004373986 +6 0 +7 -0.0006709946 +8 7.777802e-05 +9 0 +10 -0.00177649 +11 0.001911711 +12 0 +13 -0.001934973 +14 0.003722622 +15 0 +16 -0.001841254 +17 0.005779473 +18 0 +19 -0.002262273 +20 0.009475071 +21 0 +22 -0.003713072 +23 0.01680845 +24 0 +25 -0.005890916 +26 0.02788637 +27 0 +28 -0.01000765 +29 0.05314699 +30 0 +31 -0.01438412 +32 0.1515207 +33 0 +34 -0.00956918 +35 0.9001063 +36 0 +37 -4.859749 +38 -0.9203625 +39 -0.334051 +40 0 +41 -0.238099 +42 -0.1104822 +43 0 +44 0.007700968 +45 -0.003009051 +46 0 +47 0.02586415 +48 0.01114079 +49 0 +50 0.002516693 +51 0.002958482 +52 0 +53 -0.01289451 +54 -0.0006930948 +55 0 +56 -0.02033738 +57 -0.007527606 +58 0 +59 -0.03269668 +60 -0.02906561 + + +Inner cycle number 1: +Max det_pot = 0.006915901 + +Inner cycle number 2: +Max det_pot = 0.001732962 + +Inner cycle number 3: +Max det_pot = 0.001570925 + +Inner cycle number 4: +Max det_pot = 0.001423115 + +Inner cycle number 5: +Max det_pot = 0.001288421 + +Inner cycle number 6: +Max det_pot = 0.001165821 + +Inner cycle number 7: +Max det_pot = 0.001054349 + +Inner cycle number 8: +Max det_pot = 0.0009530918 + +Inner cycle number 9: +Max det_pot = 0.000861196 + +Inner cycle number 10: +Max det_pot = 0.0007778628 + +Inner cycle number 11: +Max det_pot = 0.0007023494 + +Inner cycle number 12: +Max det_pot = 0.0006339672 + +Inner cycle number 13: +Max det_pot = 0.0005720798 + +Inner cycle number 14: +Max det_pot = 0.0005161008 + +Inner cycle number 15: +Max det_pot = 0.0004654908 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000991244 +1 -0.000996294 +2 -0.001002097 +3 -0.001005466 +4 -0.0009736795 +5 -0.0009515459 +6 -0.0009149608 +7 -0.000780039 +8 -0.0006948462 +9 -0.0005747556 +10 -0.0002051411 +11 -4.932266e-06 +12 0.0002681728 +13 0.0008782667 +14 0.001239422 +15 0.001747995 +16 0.00271987 +17 0.00341464 +18 0.004386441 +19 0.006091017 +20 0.007446603 +21 0.009265138 +22 0.01225759 +23 0.01452357 +24 0.01738797 +25 0.02171248 +26 0.02390509 +27 0.02631832 +28 0.02949343 +29 0.02550526 +30 0.01992016 +31 0.01166829 +32 -0.02038978 +33 -0.05797257 +34 -0.1060823 +35 -0.2704565 +36 -0.5540021 +37 -0.3578622 +38 -0.1406916 +39 -0.1003597 +40 -0.0600278 +41 -0.0218765 +42 -0.01139692 +43 -0.0009173479 +44 0.00107708 +45 0.002623277 +46 0.004169474 +47 0.002046994 +48 0.0008687731 +49 -0.0003094478 +50 -0.0007958119 +51 -0.002027186 +52 -0.00325856 +53 -0.002038137 +54 -0.003507635 +55 -0.004977133 +56 -0.003747147 +57 -0.006391606 +58 -0.009036066 +59 -0.007808955 +Maximum potential change = 0.001562916 +Maximum charge distribution change = 0.0008228923 + +Current early stop count is: 0 + +Starting outer iteration number: 269 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998754 +2 3.998553 +3 0 +4 3.999147 +5 3.998243 +6 0 +7 3.999524 +8 3.997468 +9 0 +10 4.00064 +11 3.995727 +12 0 +13 4.000791 +14 3.993793 +15 0 +16 4.000708 +17 3.991339 +18 0 +19 4.001125 +20 3.98727 +21 0 +22 4.002595 +23 3.980033 +24 0 +25 4.004778 +26 3.96843 +27 0 +28 4.008915 +29 3.94277 +30 0 +31 4.013276 +32 3.843785 +33 0 +34 4.008434 +35 3.09542 +36 0 +37 33.28164 +38 14.73581 +39 28.75954 +40 0 +41 14.04884 +42 28.53332 +43 0 +44 13.80872 +45 28.42847 +46 0 +47 13.78447 +48 28.41143 +49 0 +50 13.81374 +51 28.42241 +52 0 +53 13.82322 +54 28.42325 +55 0 +56 13.83661 +57 28.4329 +58 0 +59 13.84302 +60 28.45162 + +Charge difference profile (A^-1): +1 9.485226e-05 +2 0.0002457008 +3 0 +4 -0.0002901919 +5 0.0005423473 +6 0 +7 -0.0006759427 +8 0.001331049 +9 0 +10 -0.001782673 +11 0.00305781 +12 0 +13 -0.001942341 +14 0.005005589 +15 0 +16 -0.001850868 +17 0.007446048 +18 0 +19 -0.00227702 +20 0.01152826 +21 0 +22 -0.003737475 +23 0.01875178 +24 0 +25 -0.005929582 +26 0.03036838 +27 0 +28 -0.01005804 +29 0.05601511 +30 0 +31 -0.01442753 +32 0.1550137 +33 0 +34 -0.009577301 +35 0.9033649 +36 0 +37 -4.859073 +38 -0.9195049 +39 -0.3341541 +40 0 +41 -0.2384953 +42 -0.1107462 +43 0 +44 0.007584141 +45 -0.003077044 +46 0 +47 0.02587892 +48 0.01114012 +49 0 +50 0.002565839 +51 0.002976814 +52 0 +53 -0.01286753 +54 -0.0006823934 +55 0 +56 -0.02030405 +57 -0.00751438 +58 0 +59 -0.03267373 +60 -0.0290477 + + +Inner cycle number 1: +Max det_pot = 0.006916687 + +Inner cycle number 2: +Max det_pot = 0.001730132 + +Inner cycle number 3: +Max det_pot = 0.001568341 + +Inner cycle number 4: +Max det_pot = 0.001420758 + +Inner cycle number 5: +Max det_pot = 0.001286275 + +Inner cycle number 6: +Max det_pot = 0.001163868 + +Inner cycle number 7: +Max det_pot = 0.001052574 + +Inner cycle number 8: +Max det_pot = 0.0009514802 + +Inner cycle number 9: +Max det_pot = 0.0008597339 + +Inner cycle number 10: +Max det_pot = 0.0007765373 + +Inner cycle number 11: +Max det_pot = 0.0007011486 + +Inner cycle number 12: +Max det_pot = 0.0006328801 + +Inner cycle number 13: +Max det_pot = 0.0005710963 + +Inner cycle number 14: +Max det_pot = 0.0005152113 + +Inner cycle number 15: +Max det_pot = 0.0004646869 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000991085 +1 -0.0009950052 +2 -0.001001755 +3 -0.001005018 +4 -0.0009713366 +5 -0.0009501203 +6 -0.0009131374 +7 -0.0007757934 +8 -0.0006915869 +9 -0.000570774 +10 -0.0001983764 +11 1.653854e-06 +12 0.0002762919 +13 0.0008904011 +14 0.00125255 +15 0.001764012 +16 0.002741943 +17 0.003439131 +18 0.004415538 +19 0.006128476 +20 0.007487276 +21 0.009310919 +22 0.01231085 +23 0.01457548 +24 0.01743695 +25 0.02175614 +26 0.02392256 +27 0.02630197 +28 0.02943081 +29 0.02535983 +30 0.01967873 +31 0.01131326 +32 -0.02090082 +33 -0.05864587 +34 -0.106922 +35 -0.2715033 +36 -0.5554061 +37 -0.3589022 +38 -0.1413807 +39 -0.1008645 +40 -0.06034828 +41 -0.02202139 +42 -0.01148793 +43 -0.0009544809 +44 0.001073825 +45 0.002628396 +46 0.004182967 +47 0.002056611 +48 0.0008771466 +49 -0.000302318 +50 -0.0007958978 +51 -0.002028876 +52 -0.003261854 +53 -0.002045776 +54 -0.003517263 +55 -0.00498875 +56 -0.003762306 +57 -0.006409827 +58 -0.009057349 +59 -0.007833938 +Maximum potential change = 0.001560306 +Maximum charge distribution change = 0.003881146 + +Current early stop count is: 0 + +Starting outer iteration number: 270 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998754 +2 3.998366 +3 0 +4 3.999148 +5 3.997975 +6 0 +7 3.999525 +8 3.997126 +9 0 +10 4.000642 +11 3.995413 +12 0 +13 4.000794 +14 3.993444 +15 0 +16 4.000713 +17 3.99089 +18 0 +19 4.001135 +20 3.986717 +21 0 +22 4.002613 +23 3.979511 +24 0 +25 4.00481 +26 3.967767 +27 0 +28 4.008959 +29 3.94201 +30 0 +31 4.013312 +32 3.842818 +33 0 +34 4.008435 +35 3.094352 +36 0 +37 33.28102 +38 14.73499 +39 28.75966 +40 0 +41 14.04924 +42 28.53358 +43 0 +44 13.80883 +45 28.42853 +46 0 +47 13.78444 +48 28.41143 +49 0 +50 13.81368 +51 28.42239 +52 0 +53 13.82318 +54 28.42324 +55 0 +56 13.83657 +57 28.43289 +58 0 +59 13.84299 +60 28.4516 + +Charge difference profile (A^-1): +1 9.400023e-05 +2 0.0004328649 +3 0 +4 -0.000290948 +5 0.0008102104 +6 0 +7 -0.0006770417 +8 0.001672334 +9 0 +10 -0.001784512 +11 0.00337163 +12 0 +13 -0.001945267 +14 0.005355023 +15 0 +16 -0.001855897 +17 0.007895134 +18 0 +19 -0.00228662 +20 0.01208137 +21 0 +22 -0.003756127 +23 0.01927341 +24 0 +25 -0.00596205 +26 0.03103194 +27 0 +28 -0.01010214 +29 0.05677483 +30 0 +31 -0.01446407 +32 0.155981 +33 0 +34 -0.009578035 +35 0.9044332 +36 0 +37 -4.858447 +38 -0.9186843 +39 -0.3342722 +40 0 +41 -0.2388897 +42 -0.1110079 +43 0 +44 0.007468083 +45 -0.003144777 +46 0 +47 0.02590259 +48 0.01114435 +49 0 +50 0.002620586 +51 0.002996589 +52 0 +53 -0.01283569 +54 -0.0006677906 +55 0 +56 -0.02026704 +57 -0.007499509 +58 0 +59 -0.03264492 +60 -0.02902709 + + +Inner cycle number 1: +Max det_pot = 0.006917183 + +Inner cycle number 2: +Max det_pot = 0.001727345 + +Inner cycle number 3: +Max det_pot = 0.001565796 + +Inner cycle number 4: +Max det_pot = 0.001418438 + +Inner cycle number 5: +Max det_pot = 0.001284161 + +Inner cycle number 6: +Max det_pot = 0.001161946 + +Inner cycle number 7: +Max det_pot = 0.001050827 + +Inner cycle number 8: +Max det_pot = 0.000949894 + +Inner cycle number 9: +Max det_pot = 0.000858295 + +Inner cycle number 10: +Max det_pot = 0.0007752331 + +Inner cycle number 11: +Max det_pot = 0.0006999672 + +Inner cycle number 12: +Max det_pot = 0.0006318106 + +Inner cycle number 13: +Max det_pot = 0.0005701286 + +Inner cycle number 14: +Max det_pot = 0.0005143363 + +Inner cycle number 15: +Max det_pot = 0.0004638959 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009907532 +1 -0.0009932481 +2 -0.001001279 +3 -0.001004427 +4 -0.0009683274 +5 -0.0009485211 +6 -0.0009111446 +7 -0.0007706952 +8 -0.0006881094 +9 -0.000566625 +10 -0.0001908165 +11 8.455613e-06 +12 0.0002846003 +13 0.0009034292 +14 0.001265921 +15 0.00178026 +16 0.002765164 +17 0.003463914 +18 0.004444893 +19 0.006167317 +20 0.007528229 +21 0.009356825 +22 0.01236524 +23 0.01462737 +24 0.01748572 +25 0.0218008 +26 0.02393951 +27 0.02628478 +28 0.02936877 +29 0.0252134 +30 0.01943624 +31 0.01095926 +32 -0.02141227 +33 -0.05931922 +34 -0.1077589 +35 -0.2725475 +36 -0.5568078 +37 -0.3599412 +38 -0.1420703 +39 -0.1013698 +40 -0.06066931 +41 -0.02216677 +42 -0.01157932 +43 -0.0009918757 +44 0.001070457 +45 0.00263344 +46 0.004196424 +47 0.002066238 +48 0.0008855446 +49 -0.0002951489 +50 -0.0007959559 +51 -0.002030538 +52 -0.003265121 +53 -0.002053399 +54 -0.003526863 +55 -0.005000327 +56 -0.003777454 +57 -0.006428026 +58 -0.009078597 +59 -0.007858889 +Maximum potential change = 0.001557736 +Maximum charge distribution change = 0.001186986 + +Current early stop count is: 0 + +Starting outer iteration number: 271 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998755 +2 3.998324 +3 0 +4 3.999148 +5 3.997918 +6 0 +7 3.999526 +8 3.997056 +9 0 +10 4.000643 +11 3.995347 +12 0 +13 4.000796 +14 3.993372 +15 0 +16 4.000717 +17 3.990803 +18 0 +19 4.001144 +20 3.98661 +21 0 +22 4.002631 +23 3.979412 +24 0 +25 4.004841 +26 3.967643 +27 0 +28 4.009002 +29 3.941876 +30 0 +31 4.013347 +32 3.8426 +33 0 +34 4.008434 +35 3.093935 +36 0 +37 33.28041 +38 14.73418 +39 28.75978 +40 0 +41 14.04963 +42 28.53384 +43 0 +44 13.80896 +45 28.4286 +46 0 +47 13.78442 +48 28.41142 +49 0 +50 13.81364 +51 28.42238 +52 0 +53 13.82316 +54 28.42323 +55 0 +56 13.83654 +57 28.43288 +58 0 +59 13.84297 +60 28.45158 + +Charge difference profile (A^-1): +1 9.3426e-05 +2 0.0004741349 +3 0 +4 -0.0002912063 +5 0.0008664823 +6 0 +7 -0.0006775112 +8 0.001742516 +9 0 +10 -0.001785563 +11 0.003438321 +12 0 +13 -0.001947373 +14 0.005427011 +15 0 +16 -0.001860047 +17 0.00798194 +18 0 +19 -0.002295159 +20 0.01218842 +21 0 +22 -0.003773527 +23 0.01937265 +24 0 +25 -0.005993082 +26 0.0311557 +27 0 +28 -0.01014464 +29 0.05690866 +30 0 +31 -0.01449875 +32 0.1561988 +33 0 +34 -0.009576843 +35 0.9048503 +36 0 +37 -4.85784 +38 -0.9178782 +39 -0.3343941 +40 0 +41 -0.2392836 +42 -0.111271 +43 0 +44 0.00734331 +45 -0.003215734 +46 0 +47 0.02592437 +48 0.01114502 +49 0 +50 0.002661014 +51 0.00301107 +52 0 +53 -0.01280834 +54 -0.0006581083 +55 0 +56 -0.0202431 +57 -0.007489555 +58 0 +59 -0.03262232 +60 -0.02901148 + + +Inner cycle number 1: +Max det_pot = 0.006918109 + +Inner cycle number 2: +Max det_pot = 0.001724581 + +Inner cycle number 3: +Max det_pot = 0.001563272 + +Inner cycle number 4: +Max det_pot = 0.001416137 + +Inner cycle number 5: +Max det_pot = 0.001282066 + +Inner cycle number 6: +Max det_pot = 0.00116004 + +Inner cycle number 7: +Max det_pot = 0.001049095 + +Inner cycle number 8: +Max det_pot = 0.0009483216 + +Inner cycle number 9: +Max det_pot = 0.0008568686 + +Inner cycle number 10: +Max det_pot = 0.0007739401 + +Inner cycle number 11: +Max det_pot = 0.000698796 + +Inner cycle number 12: +Max det_pot = 0.0006307504 + +Inner cycle number 13: +Max det_pot = 0.0005691694 + +Inner cycle number 14: +Max det_pot = 0.0005134689 + +Inner cycle number 15: +Max det_pot = 0.0004631119 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009902829 +1 -0.0009914823 +2 -0.001000693 +3 -0.001003715 +4 -0.0009653218 +5 -0.0009467822 +6 -0.0009090093 +7 -0.0007656032 +8 -0.0006844587 +9 -0.0005623309 +10 -0.0001832443 +11 1.543268e-05 +12 0.0002930719 +13 0.0009164716 +14 0.00127949 +15 0.001796706 +16 0.002788385 +17 0.003488928 +18 0.004474464 +19 0.006206125 +20 0.007569384 +21 0.009402819 +22 0.01241941 +23 0.01467917 +24 0.01753423 +25 0.02184474 +26 0.02395584 +27 0.02626671 +28 0.02930533 +29 0.02506588 +30 0.01919262 +31 0.01060386 +32 -0.02192422 +33 -0.05999268 +34 -0.1085957 +35 -0.2735907 +36 -0.5582072 +37 -0.3609794 +38 -0.1427605 +39 -0.1018757 +40 -0.06099089 +41 -0.02231264 +42 -0.01167109 +43 -0.001029545 +44 0.001066975 +45 0.002638408 +46 0.004209842 +47 0.002075872 +48 0.0008939549 +49 -0.0002879622 +50 -0.0007959902 +51 -0.002032179 +52 -0.003268368 +53 -0.002061011 +54 -0.003536447 +55 -0.005011884 +56 -0.003792595 +57 -0.006446208 +58 -0.009099821 +59 -0.007883809 +Maximum potential change = 0.001555188 +Maximum charge distribution change = 0.0008956521 + +Current early stop count is: 0 + +Starting outer iteration number: 272 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998756 +2 3.998347 +3 0 +4 3.999149 +5 3.997953 +6 0 +7 3.999527 +8 3.9971 +9 0 +10 4.000644 +11 3.995383 +12 0 +13 4.000798 +14 3.993415 +15 0 +16 4.000722 +17 3.990867 +18 0 +19 4.001152 +20 3.986686 +21 0 +22 4.002648 +23 3.979484 +24 0 +25 4.004873 +26 3.967734 +27 0 +28 4.009044 +29 3.941997 +30 0 +31 4.013382 +32 3.842684 +33 0 +34 4.008433 +35 3.093779 +36 0 +37 33.27984 +38 14.73341 +39 28.75992 +40 0 +41 14.05002 +42 28.5341 +43 0 +44 13.80909 +45 28.42868 +46 0 +47 13.7844 +48 28.41142 +49 0 +50 13.8136 +51 28.42236 +52 0 +53 13.82313 +54 28.42322 +55 0 +56 13.83651 +57 28.43287 +58 0 +59 13.84294 +60 28.45156 + +Charge difference profile (A^-1): +1 9.271096e-05 +2 0.0004514171 +3 0 +4 -0.0002916232 +5 0.0008322489 +6 0 +7 -0.0006781553 +8 0.001698849 +9 0 +10 -0.001786742 +11 0.00340199 +12 0 +13 -0.001949633 +14 0.005383186 +15 0 +16 -0.001864414 +17 0.007917565 +18 0 +19 -0.002303938 +20 0.01211288 +21 0 +22 -0.003791122 +23 0.01930061 +24 0 +25 -0.006024285 +26 0.03106448 +27 0 +28 -0.01018727 +29 0.0567879 +30 0 +31 -0.0145335 +32 0.156115 +33 0 +34 -0.009575755 +35 0.9050057 +36 0 +37 -4.857269 +38 -0.9171049 +39 -0.3345279 +40 0 +41 -0.2396775 +42 -0.1115348 +43 0 +44 0.007211007 +45 -0.003290955 +46 0 +47 0.02594251 +48 0.01114588 +49 0 +50 0.002700696 +51 0.00302438 +52 0 +53 -0.01277999 +54 -0.0006457067 +55 0 +56 -0.02021325 +57 -0.007477782 +58 0 +59 -0.03259625 +60 -0.02899216 + + +Inner cycle number 1: +Max det_pot = 0.006919906 + +Inner cycle number 2: +Max det_pot = 0.001721852 + +Inner cycle number 3: +Max det_pot = 0.001560781 + +Inner cycle number 4: +Max det_pot = 0.001413866 + +Inner cycle number 5: +Max det_pot = 0.001279998 + +Inner cycle number 6: +Max det_pot = 0.001158158 + +Inner cycle number 7: +Max det_pot = 0.001047385 + +Inner cycle number 8: +Max det_pot = 0.0009467693 + +Inner cycle number 9: +Max det_pot = 0.0008554605 + +Inner cycle number 10: +Max det_pot = 0.0007726637 + +Inner cycle number 11: +Max det_pot = 0.0006976399 + +Inner cycle number 12: +Max det_pot = 0.0006297038 + +Inner cycle number 13: +Max det_pot = 0.0005682225 + +Inner cycle number 14: +Max det_pot = 0.0005126127 + +Inner cycle number 15: +Max det_pot = 0.0004623381 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009897173 +1 -0.0009899234 +2 -0.001000026 +3 -0.001002912 +4 -0.0009626231 +5 -0.0009449468 +6 -0.00090677 +7 -0.0007608973 +8 -0.0006806894 +9 -0.0005579262 +10 -0.0001760024 +11 2.253564e-05 +12 0.0003016682 +13 0.0009291427 +14 0.001293201 +15 0.001813299 +16 0.002811102 +17 0.0035141 +18 0.004504189 +19 0.006244293 +20 0.007610651 +21 0.009448843 +22 0.01247279 +23 0.01473079 +24 0.0175824 +25 0.02188726 +26 0.02397145 +27 0.02624767 +28 0.02923964 +29 0.02491717 +30 0.01894778 +31 0.01024608 +32 -0.02243678 +33 -0.06066635 +34 -0.1094335 +35 -0.2746338 +36 -0.5596043 +37 -0.3620167 +38 -0.1434511 +39 -0.1023821 +40 -0.06131302 +41 -0.02245901 +42 -0.01176326 +43 -0.001067497 +44 0.001063375 +45 0.002643295 +46 0.004223216 +47 0.002085513 +48 0.0009023781 +49 -0.0002807569 +50 -0.000796001 +51 -0.002033797 +52 -0.003271593 +53 -0.002068607 +54 -0.003546009 +55 -0.00502341 +56 -0.003807726 +57 -0.00646437 +58 -0.009121013 +59 -0.007908698 +Maximum potential change = 0.001552673 +Maximum charge distribution change = 0.0008592342 + +Current early stop count is: 0 + +Starting outer iteration number: 273 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998757 +2 3.998439 +3 0 +4 3.999149 +5 3.998082 +6 0 +7 3.999528 +8 3.997262 +9 0 +10 4.000645 +11 3.995526 +12 0 +13 4.000801 +14 3.993579 +15 0 +16 4.000726 +17 3.991087 +18 0 +19 4.001162 +20 3.986947 +21 0 +22 4.002666 +23 3.979729 +24 0 +25 4.004905 +26 3.968039 +27 0 +28 4.009088 +29 3.94237 +30 0 +31 4.013417 +32 3.843063 +33 0 +34 4.008433 +35 3.093883 +36 0 +37 33.27928 +38 14.73264 +39 28.76005 +40 0 +41 14.05042 +42 28.53437 +43 0 +44 13.80922 +45 28.42875 +46 0 +47 13.78439 +48 28.41142 +49 0 +50 13.81356 +51 28.42235 +52 0 +53 13.8231 +54 28.4232 +55 0 +56 13.83649 +57 28.43285 +58 0 +59 13.84292 +60 28.45154 + +Charge difference profile (A^-1): +1 9.177504e-05 +2 0.0003599566 +3 0 +4 -0.000292362 +5 0.0007024524 +6 0 +7 -0.00067919 +8 0.001536923 +9 0 +10 -0.001788308 +11 0.00325892 +12 0 +13 -0.001952319 +14 0.005219403 +15 0 +16 -0.001869311 +17 0.007697599 +18 0 +19 -0.002313336 +20 0.01185209 +21 0 +22 -0.003809346 +23 0.01905566 +24 0 +25 -0.006056137 +26 0.03075982 +27 0 +28 -0.01023057 +29 0.05641472 +30 0 +31 -0.01456894 +32 0.1557355 +33 0 +34 -0.009575411 +35 0.9049019 +36 0 +37 -4.856707 +38 -0.9163354 +39 -0.3346609 +40 0 +41 -0.2400681 +42 -0.1117975 +43 0 +44 0.007080635 +45 -0.003365846 +46 0 +47 0.02596072 +48 0.011147 +49 0 +50 0.002739754 +51 0.003037803 +52 0 +53 -0.0127526 +54 -0.0006343206 +55 0 +56 -0.02018433 +57 -0.007466193 +58 0 +59 -0.03256914 +60 -0.028974 + + +Inner cycle number 1: +Max det_pot = 0.006923255 + +Inner cycle number 2: +Max det_pot = 0.001719145 + +Inner cycle number 3: +Max det_pot = 0.001558309 + +Inner cycle number 4: +Max det_pot = 0.001411612 + +Inner cycle number 5: +Max det_pot = 0.001277946 + +Inner cycle number 6: +Max det_pot = 0.001156292 + +Inner cycle number 7: +Max det_pot = 0.001045689 + +Inner cycle number 8: +Max det_pot = 0.0009452295 + +Inner cycle number 9: +Max det_pot = 0.0008540638 + +Inner cycle number 10: +Max det_pot = 0.0007713978 + +Inner cycle number 11: +Max det_pot = 0.0006964932 + +Inner cycle number 12: +Max det_pot = 0.0006286658 + +Inner cycle number 13: +Max det_pot = 0.0005672834 + +Inner cycle number 14: +Max det_pot = 0.0005117635 + +Inner cycle number 15: +Max det_pot = 0.0004615705 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009891234 +1 -0.0009888334 +2 -0.0009993297 +3 -0.001002071 +4 -0.0009605929 +5 -0.0009430838 +6 -0.0009044897 +7 -0.0007570238 +8 -0.0006768863 +9 -0.000553469 +10 -0.0001694942 +11 2.968692e-05 +12 0.0003103249 +13 0.0009409893 +14 0.001306966 +15 0.001829954 +16 0.002832727 +17 0.003539317 +18 0.004533968 +19 0.006281122 +20 0.007651893 +21 0.009494801 +22 0.01252473 +23 0.0147821 +24 0.01763013 +25 0.02192755 +26 0.02398618 +27 0.02622752 +28 0.02917076 +29 0.02476708 +30 0.01870157 +31 0.009884796 +32 -0.02295014 +33 -0.0613404 +34 -0.1102735 +35 -0.2756775 +36 -0.5609993 +37 -0.3630531 +38 -0.1441423 +39 -0.102889 +40 -0.0616357 +41 -0.02260587 +42 -0.0118558 +43 -0.001105729 +44 0.001059658 +45 0.002648102 +46 0.004236546 +47 0.002095162 +48 0.000910814 +49 -0.0002735338 +50 -0.0007959884 +51 -0.002035393 +52 -0.003274798 +53 -0.00207619 +54 -0.003555549 +55 -0.005034908 +56 -0.003822849 +57 -0.006482512 +58 -0.009142174 +59 -0.007933555 +Maximum potential change = 0.001550178 +Maximum charge distribution change = 0.0008549823 + +Current early stop count is: 0 + +Starting outer iteration number: 274 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998758 +2 3.998677 +3 0 +4 3.999151 +5 3.998414 +6 0 +7 3.999529 +8 3.99767 +9 0 +10 4.000648 +11 3.995891 +12 0 +13 4.000804 +14 3.993993 +15 0 +16 4.000732 +17 3.99163 +18 0 +19 4.001172 +20 3.987588 +21 0 +22 4.002686 +23 3.980328 +24 0 +25 4.004938 +26 3.968775 +27 0 +28 4.009133 +29 3.94326 +30 0 +31 4.013454 +32 3.844044 +33 0 +34 4.008434 +35 3.094512 +36 0 +37 33.27876 +38 14.73191 +39 28.7602 +40 0 +41 14.05082 +42 28.53463 +43 0 +44 13.80937 +45 28.42883 +46 0 +47 13.78437 +48 28.41142 +49 0 +50 13.81353 +51 28.42234 +52 0 +53 13.82307 +54 28.42319 +55 0 +56 13.83646 +57 28.43285 +58 0 +59 13.8429 +60 28.45153 + +Charge difference profile (A^-1): +1 9.045385e-05 +2 0.0001213847 +3 0 +4 -0.0002937322 +5 0.0003710371 +6 0 +7 -0.0006810108 +8 0.001128157 +9 0 +10 -0.001790643 +11 0.002893664 +12 0 +13 -0.001955866 +14 0.004805971 +15 0 +16 -0.001875301 +17 0.007154571 +18 0 +19 -0.002324007 +20 0.01121088 +21 0 +22 -0.003828856 +23 0.01845729 +24 0 +25 -0.006089373 +26 0.03002375 +27 0 +28 -0.01027549 +29 0.05552537 +30 0 +31 -0.01460611 +32 0.1547551 +33 0 +34 -0.009576779 +35 0.9042733 +36 0 +37 -4.856189 +38 -0.9156073 +39 -0.33481 +40 0 +41 -0.2404683 +42 -0.1120647 +43 0 +44 0.006934517 +45 -0.003446062 +46 0 +47 0.0259796 +48 0.01114656 +49 0 +50 0.002771718 +51 0.003046326 +52 0 +53 -0.01272528 +54 -0.000621833 +55 0 +56 -0.0201614 +57 -0.007457175 +58 0 +59 -0.03255121 +60 -0.02895684 + + +Inner cycle number 1: +Max det_pot = 0.006929784 + +Inner cycle number 2: +Max det_pot = 0.001716488 + +Inner cycle number 3: +Max det_pot = 0.001555884 + +Inner cycle number 4: +Max det_pot = 0.001409401 + +Inner cycle number 5: +Max det_pot = 0.001275933 + +Inner cycle number 6: +Max det_pot = 0.001154461 + +Inner cycle number 7: +Max det_pot = 0.001044025 + +Inner cycle number 8: +Max det_pot = 0.0009437191 + +Inner cycle number 9: +Max det_pot = 0.0008526937 + +Inner cycle number 10: +Max det_pot = 0.000770156 + +Inner cycle number 11: +Max det_pot = 0.0006953684 + +Inner cycle number 12: +Max det_pot = 0.0006276476 + +Inner cycle number 13: +Max det_pot = 0.0005663623 + +Inner cycle number 14: +Max det_pot = 0.0005109306 + +Inner cycle number 15: +Max det_pot = 0.0004608177 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009886346 +1 -0.0009888126 +2 -0.0009987063 +3 -0.001001294 +4 -0.0009600475 +5 -0.0009413333 +6 -0.0009022967 +7 -0.0007549809 +8 -0.0006732169 +9 -0.000549079 +10 -0.000164618 +11 3.67322e-05 +12 0.0003189108 +13 0.0009510018 +14 0.001320609 +15 0.001846506 +16 0.002851954 +17 0.003564351 +18 0.004563602 +19 0.006315073 +20 0.007692845 +21 0.0095405 +22 0.0125738 +23 0.01483285 +24 0.01767718 +25 0.02196387 +26 0.02399973 +27 0.02620601 +28 0.0290966 +29 0.02461528 +30 0.01845368 +31 0.009517561 +32 -0.0234647 +33 -0.06201518 +34 -0.1111186 +35 -0.2767235 +36 -0.562392 +37 -0.3640888 +38 -0.144834 +39 -0.1033965 +40 -0.06195893 +41 -0.02275323 +42 -0.01194875 +43 -0.001144263 +44 0.00105582 +45 0.002652826 +46 0.004249833 +47 0.002104816 +48 0.0009192567 +49 -0.0002663029 +50 -0.0007959556 +51 -0.002036969 +52 -0.003277982 +53 -0.002083759 +54 -0.003565072 +55 -0.005046386 +56 -0.003837964 +57 -0.00650064 +58 -0.009163317 +59 -0.007958382 +Maximum potential change = 0.00154773 +Maximum charge distribution change = 0.001089313 + +Current early stop count is: 0 + +Starting outer iteration number: 275 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99876 +2 3.999177 +3 0 +4 3.999154 +5 3.999102 +6 0 +7 3.999533 +8 3.998515 +9 0 +10 4.000652 +11 3.996649 +12 0 +13 4.00081 +14 3.994847 +15 0 +16 4.000741 +17 3.992744 +18 0 +19 4.001186 +20 3.988899 +21 0 +22 4.002708 +23 3.981548 +24 0 +25 4.004974 +26 3.970269 +27 0 +28 4.009181 +29 3.945057 +30 0 +31 4.013495 +32 3.84608 +33 0 +34 4.008439 +35 3.096062 +36 0 +37 33.27837 +38 14.73126 +39 28.76038 +40 0 +41 14.05121 +42 28.5349 +43 0 +44 13.80952 +45 28.42892 +46 0 +47 13.78435 +48 28.41142 +49 0 +50 13.81351 +51 28.42234 +52 0 +53 13.82306 +54 28.42318 +55 0 +56 13.83644 +57 28.43284 +58 0 +59 13.84287 +60 28.45151 + +Charge difference profile (A^-1): +1 8.813315e-05 +2 -0.0003778946 +3 0 +4 -0.0002965747 +5 -0.0003170643 +6 0 +7 -0.0006845914 +8 0.000283395 +9 0 +10 -0.001794722 +11 0.002136212 +12 0 +13 -0.001961317 +14 0.003951792 +15 0 +16 -0.001883607 +17 0.006041271 +18 0 +19 -0.002337312 +20 0.009899414 +21 0 +22 -0.003851036 +23 0.01723679 +24 0 +25 -0.006125483 +26 0.02852974 +27 0 +28 -0.0103238 +29 0.05372766 +30 0 +31 -0.01464698 +32 0.1527188 +33 0 +34 -0.009581709 +35 0.9027231 +36 0 +37 -4.855804 +38 -0.9149602 +39 -0.3349909 +40 0 +41 -0.2408627 +42 -0.1123333 +43 0 +44 0.006781167 +45 -0.003532302 +46 0 +47 0.02599745 +48 0.01114591 +49 0 +50 0.002793239 +51 0.003050398 +52 0 +53 -0.01271013 +54 -0.0006127632 +55 0 +56 -0.02013893 +57 -0.007447421 +58 0 +59 -0.0325233 +60 -0.0289395 + + +Inner cycle number 1: +Max det_pot = 0.006942245 + +Inner cycle number 2: +Max det_pot = 0.001713951 + +Inner cycle number 3: +Max det_pot = 0.001553568 + +Inner cycle number 4: +Max det_pot = 0.00140729 + +Inner cycle number 5: +Max det_pot = 0.00127401 + +Inner cycle number 6: +Max det_pot = 0.001152712 + +Inner cycle number 7: +Max det_pot = 0.001042436 + +Inner cycle number 8: +Max det_pot = 0.0009422767 + +Inner cycle number 9: +Max det_pot = 0.0008513854 + +Inner cycle number 10: +Max det_pot = 0.0007689701 + +Inner cycle number 11: +Max det_pot = 0.0006942944 + +Inner cycle number 12: +Max det_pot = 0.0006266754 + +Inner cycle number 13: +Max det_pot = 0.0005654828 + +Inner cycle number 14: +Max det_pot = 0.0005101353 + +Inner cycle number 15: +Max det_pot = 0.0004600989 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009884952 +1 -0.0009909066 +2 -0.0009983461 +3 -0.001000772 +4 -0.0009624051 +5 -0.0009399508 +6 -0.0009004279 +7 -0.0007565004 +8 -0.0006699846 +9 -0.0005449783 +10 -0.0001629331 +11 4.339137e-05 +12 0.0003271833 +13 0.0009574277 +14 0.001333809 +15 0.001862646 +16 0.002866516 +17 0.00358879 +18 0.004592723 +19 0.006343484 +20 0.007733029 +21 0.009585586 +22 0.01261753 +23 0.01488257 +24 0.01772313 +25 0.02199321 +26 0.02401154 +27 0.02618263 +28 0.02901354 +29 0.02446112 +30 0.01820351 +31 0.009140127 +32 -0.02398113 +33 -0.06269135 +34 -0.1119733 +35 -0.2777749 +36 -0.5637826 +37 -0.3651237 +38 -0.1455262 +39 -0.1039045 +40 -0.06228272 +41 -0.02290108 +42 -0.0120421 +43 -0.001183107 +44 0.001051855 +45 0.002657466 +46 0.004263076 +47 0.002114477 +48 0.0009276993 +49 -0.0002590782 +50 -0.0007959058 +51 -0.002038535 +52 -0.003281164 +53 -0.002091315 +54 -0.00357458 +55 -0.005057844 +56 -0.003853072 +57 -0.006518748 +58 -0.009184425 +59 -0.007983178 +Maximum potential change = 0.001545393 +Maximum charge distribution change = 0.002262486 + +Current early stop count is: 0 + +Starting outer iteration number: 276 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998764 +2 3.999328 +3 0 +4 3.999159 +5 3.999313 +6 0 +7 3.999539 +8 3.998777 +9 0 +10 4.000659 +11 3.996881 +12 0 +13 4.000818 +14 3.995111 +15 0 +16 4.000752 +17 3.993094 +18 0 +19 4.001202 +20 3.989314 +21 0 +22 4.002734 +23 3.981935 +24 0 +25 4.005013 +26 3.970747 +27 0 +28 4.009233 +29 3.94564 +30 0 +31 4.01354 +32 3.846704 +33 0 +34 4.008448 +35 3.096378 +36 0 +37 33.27778 +38 14.7305 +39 28.76051 +40 0 +41 14.0516 +42 28.53517 +43 0 +44 13.80967 +45 28.429 +46 0 +47 13.78434 +48 28.41143 +49 0 +50 13.81349 +51 28.42233 +52 0 +53 13.82302 +54 28.42317 +55 0 +56 13.83642 +57 28.43283 +58 0 +59 13.84285 +60 28.45149 + +Charge difference profile (A^-1): +1 8.391209e-05 +2 -0.0005291463 +3 0 +4 -0.0003016919 +5 -0.0005283031 +6 0 +7 -0.0006906237 +8 2.175651e-05 +9 0 +10 -0.00180156 +11 0.001903774 +12 0 +13 -0.001969541 +14 0.003687468 +15 0 +16 -0.001894715 +17 0.005690436 +18 0 +19 -0.002353689 +20 0.00948498 +21 0 +22 -0.003876644 +23 0.01684975 +24 0 +25 -0.00616507 +26 0.02805194 +27 0 +28 -0.01037543 +29 0.05314463 +30 0 +31 -0.01469126 +32 0.152095 +33 0 +34 -0.009590542 +35 0.9024068 +36 0 +37 -4.855215 +38 -0.9141979 +39 -0.335122 +40 0 +41 -0.2412538 +42 -0.1125974 +43 0 +44 0.006629953 +45 -0.003615964 +46 0 +47 0.02600383 +48 0.01114165 +49 0 +50 0.002815626 +51 0.003055995 +52 0 +53 -0.01267464 +54 -0.0005998518 +55 0 +56 -0.0201177 +57 -0.007441687 +58 0 +59 -0.03250556 +60 -0.02892099 + + +Inner cycle number 1: +Max det_pot = 0.006954475 + +Inner cycle number 2: +Max det_pot = 0.001711291 + +Inner cycle number 3: +Max det_pot = 0.00155114 + +Inner cycle number 4: +Max det_pot = 0.001405076 + +Inner cycle number 5: +Max det_pot = 0.001271994 + +Inner cycle number 6: +Max det_pot = 0.001150879 + +Inner cycle number 7: +Max det_pot = 0.00104077 + +Inner cycle number 8: +Max det_pot = 0.0009407645 + +Inner cycle number 9: +Max det_pot = 0.0008500138 + +Inner cycle number 10: +Max det_pot = 0.0007677269 + +Inner cycle number 11: +Max det_pot = 0.0006931683 + +Inner cycle number 12: +Max det_pot = 0.0006256561 + +Inner cycle number 13: +Max det_pot = 0.0005645606 + +Inner cycle number 14: +Max det_pot = 0.0005093014 + +Inner cycle number 15: +Max det_pot = 0.0004593453 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009886386 +1 -0.0009932971 +2 -0.0009981972 +3 -0.001000473 +4 -0.0009651685 +5 -0.0009388625 +6 -0.000898841 +7 -0.0007585274 +8 -0.0006670965 +9 -0.0005411345 +10 -0.0001616901 +11 4.974622e-05 +12 0.000335183 +13 0.0009633569 +14 0.001346656 +15 0.00187843 +16 0.00288041 +17 0.003612756 +18 0.004621397 +19 0.006371058 +20 0.007772594 +21 0.009630114 +22 0.01266027 +23 0.01493141 +24 0.01776807 +25 0.02202089 +26 0.02402176 +27 0.02615748 +28 0.028928 +29 0.02430474 +30 0.01795121 +31 0.008760081 +32 -0.02449943 +33 -0.06336877 +34 -0.1128294 +35 -0.2788263 +36 -0.565171 +37 -0.3661577 +38 -0.146219 +39 -0.104413 +40 -0.06260705 +41 -0.02304943 +42 -0.01213584 +43 -0.001222256 +44 0.001047767 +45 0.002662013 +46 0.004276259 +47 0.00212414 +48 0.0009361418 +49 -0.0002518568 +50 -0.0007958374 +51 -0.002040075 +52 -0.003284312 +53 -0.002098856 +54 -0.003584071 +55 -0.005069285 +56 -0.003868174 +57 -0.006536845 +58 -0.009205516 +59 -0.008007943 +Maximum potential change = 0.001542942 +Maximum charge distribution change = 0.0008469728 + +Current early stop count is: 0 + +Starting outer iteration number: 277 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998768 +2 3.998817 +3 0 +4 3.999163 +5 3.998619 +6 0 +7 3.999544 +8 3.997932 +9 0 +10 4.000665 +11 3.996118 +12 0 +13 4.000825 +14 3.994257 +15 0 +16 4.000761 +17 3.991997 +18 0 +19 4.001217 +20 3.988027 +21 0 +22 4.002758 +23 3.980744 +24 0 +25 4.005051 +26 3.969302 +27 0 +28 4.009282 +29 3.943917 +30 0 +31 4.013581 +32 3.844647 +33 0 +34 4.008454 +35 3.094357 +36 0 +37 33.27708 +38 14.72961 +39 28.76058 +40 0 +41 14.05199 +42 28.53543 +43 0 +44 13.80979 +45 28.42908 +46 0 +47 13.78432 +48 28.41143 +49 0 +50 13.81345 +51 28.42232 +52 0 +53 13.82299 +54 28.42316 +55 0 +56 13.83639 +57 28.43282 +58 0 +59 13.84283 +60 28.45147 + +Charge difference profile (A^-1): +1 8.040629e-05 +2 -1.866214e-05 +3 0 +4 -0.0003058537 +5 0.0001660442 +6 0 +7 -0.0006954991 +8 0.0008669022 +9 0 +10 -0.001807574 +11 0.002666619 +12 0 +13 -0.001976753 +14 0.004541883 +15 0 +16 -0.001904319 +17 0.006787509 +18 0 +19 -0.00236844 +20 0.01077156 +21 0 +22 -0.003900948 +23 0.01804109 +24 0 +25 -0.00620308 +26 0.02949635 +27 0 +28 -0.01042446 +29 0.05486806 +30 0 +31 -0.01473252 +32 0.1541513 +33 0 +34 -0.009597223 +35 0.9044279 +36 0 +37 -4.854506 +38 -0.9133126 +39 -0.335193 +40 0 +41 -0.241638 +42 -0.112857 +43 0 +44 0.006507911 +45 -0.003688335 +46 0 +47 0.02602416 +48 0.01114338 +49 0 +50 0.002849989 +51 0.003064936 +52 0 +53 -0.01264708 +54 -0.0005860696 +55 0 +56 -0.02009049 +57 -0.007433005 +58 0 +59 -0.03248149 +60 -0.02890084 + + +Inner cycle number 1: +Max det_pot = 0.006958467 + +Inner cycle number 2: +Max det_pot = 0.001708529 + +Inner cycle number 3: +Max det_pot = 0.001548618 + +Inner cycle number 4: +Max det_pot = 0.001402777 + +Inner cycle number 5: +Max det_pot = 0.001269901 + +Inner cycle number 6: +Max det_pot = 0.001148975 + +Inner cycle number 7: +Max det_pot = 0.00103904 + +Inner cycle number 8: +Max det_pot = 0.0009391935 + +Inner cycle number 9: +Max det_pot = 0.0008485887 + +Inner cycle number 10: +Max det_pot = 0.0007664352 + +Inner cycle number 11: +Max det_pot = 0.0006919983 + +Inner cycle number 12: +Max det_pot = 0.000624597 + +Inner cycle number 13: +Max det_pot = 0.0005636024 + +Inner cycle number 14: +Max det_pot = 0.000508435 + +Inner cycle number 15: +Max det_pot = 0.0004585622 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009886701 +1 -0.0009931423 +2 -0.0009979602 +3 -0.001000106 +4 -0.0009644568 +5 -0.0009376622 +6 -0.0008971794 +7 -0.0007563181 +8 -0.0006640651 +9 -0.0005372204 +10 -0.0001566234 +11 5.624133e-05 +12 0.0003432718 +13 0.0009735855 +14 0.001359658 +15 0.001894323 +16 0.002899846 +17 0.003636903 +18 0.004650171 +19 0.006405092 +20 0.007812305 +21 0.0096746 +22 0.01270882 +23 0.01498009 +24 0.0178126 +25 0.02205519 +26 0.02403127 +27 0.02613131 +28 0.02884993 +29 0.02414714 +30 0.01769765 +31 0.008389151 +32 -0.0250186 +33 -0.06404646 +34 -0.1136739 +35 -0.2798696 +36 -0.5665571 +37 -0.3671908 +38 -0.1469122 +39 -0.1049221 +40 -0.06293191 +41 -0.02319826 +42 -0.01222997 +43 -0.001261667 +44 0.001043563 +45 0.002666483 +46 0.004289404 +47 0.002133811 +48 0.000944595 +49 -0.0002446214 +50 -0.0007957482 +51 -0.002041594 +52 -0.00328744 +53 -0.002106382 +54 -0.00359354 +55 -0.005080698 +56 -0.003883268 +57 -0.006554923 +58 -0.009226578 +59 -0.008032674 +Maximum potential change = 0.001540397 +Maximum charge distribution change = 0.002284805 + +Current early stop count is: 0 + +Starting outer iteration number: 278 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99877 +2 3.998467 +3 0 +4 3.999165 +5 3.998143 +6 0 +7 3.999546 +8 3.997354 +9 0 +10 4.000668 +11 3.995597 +12 0 +13 4.00083 +14 3.993673 +15 0 +16 4.000768 +17 3.991248 +18 0 +19 4.001228 +20 3.98715 +21 0 +22 4.002779 +23 3.979934 +24 0 +25 4.005086 +26 3.968323 +27 0 +28 4.009327 +29 3.942745 +30 0 +31 4.013618 +32 3.843232 +33 0 +34 4.008456 +35 3.0929 +36 0 +37 33.27642 +38 14.72876 +39 28.76067 +40 0 +41 14.05237 +42 28.53569 +43 0 +44 13.80992 +45 28.42915 +46 0 +47 13.7843 +48 28.41143 +49 0 +50 13.81343 +51 28.42232 +52 0 +53 13.82297 +54 28.42314 +55 0 +56 13.83637 +57 28.43282 +58 0 +59 13.8428 +60 28.45145 + +Charge difference profile (A^-1): +1 7.844657e-05 +2 0.0003315361 +3 0 +4 -0.0003079455 +5 0.0006413777 +6 0 +7 -0.0006980111 +8 0.001444769 +9 0 +10 -0.001811003 +11 0.003188026 +12 0 +13 -0.001981303 +14 0.00512559 +15 0 +16 -0.001911047 +17 0.00753641 +18 0 +19 -0.002379977 +20 0.01164817 +21 0 +22 -0.003921779 +23 0.0188505 +24 0 +25 -0.00623737 +26 0.03047526 +27 0 +28 -0.01046938 +29 0.05604024 +30 0 +31 -0.01476923 +32 0.1555669 +33 0 +34 -0.009599317 +35 0.9058849 +36 0 +37 -4.853849 +38 -0.9124612 +39 -0.3352763 +40 0 +41 -0.2420223 +42 -0.1131187 +43 0 +44 0.006377673 +45 -0.003764463 +46 0 +47 0.02604425 +48 0.01114389 +49 0 +50 0.002873845 +51 0.003068809 +52 0 +53 -0.01262278 +54 -0.0005726496 +55 0 +56 -0.02006846 +57 -0.007427154 +58 0 +59 -0.0324572 +60 -0.02887976 + + +Inner cycle number 1: +Max det_pot = 0.00695927 + +Inner cycle number 2: +Max det_pot = 0.001705797 + +Inner cycle number 3: +Max det_pot = 0.001546124 + +Inner cycle number 4: +Max det_pot = 0.001400503 + +Inner cycle number 5: +Max det_pot = 0.00126783 + +Inner cycle number 6: +Max det_pot = 0.001147091 + +Inner cycle number 7: +Max det_pot = 0.001037328 + +Inner cycle number 8: +Max det_pot = 0.0009376398 + +Inner cycle number 9: +Max det_pot = 0.0008471794 + +Inner cycle number 10: +Max det_pot = 0.0007651578 + +Inner cycle number 11: +Max det_pot = 0.0006908413 + +Inner cycle number 12: +Max det_pot = 0.0006235497 + +Inner cycle number 13: +Max det_pot = 0.0005626549 + +Inner cycle number 14: +Max det_pot = 0.0005075782 + +Inner cycle number 15: +Max det_pot = 0.0004577877 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009885065 +1 -0.0009916367 +2 -0.0009975742 +3 -0.0009995995 +4 -0.0009619085 +5 -0.0009362689 +6 -0.000895355 +7 -0.0007518728 +8 -0.0006607971 +9 -0.00053315 +10 -0.0001495366 +11 6.296283e-05 +12 0.0003515413 +13 0.0009860887 +14 0.001372914 +15 0.001910439 +16 0.002922213 +17 0.003661356 +18 0.004679179 +19 0.006442515 +20 0.007852294 +21 0.009719173 +22 0.0127603 +23 0.01502873 +24 0.01785687 +25 0.02209261 +26 0.02404024 +27 0.0261043 +28 0.02877516 +29 0.02398855 +30 0.01744307 +31 0.008022409 +32 -0.02553824 +33 -0.06472418 +34 -0.1145123 +35 -0.2809081 +36 -0.5679409 +37 -0.3682229 +38 -0.1476059 +39 -0.1054316 +40 -0.06325731 +41 -0.02334759 +42 -0.01232447 +43 -0.001301357 +44 0.001039238 +45 0.002670873 +46 0.004302508 +47 0.002143489 +48 0.0009530498 +49 -0.000237389 +50 -0.0007956422 +51 -0.002043097 +52 -0.003290553 +53 -0.002113893 +54 -0.003602993 +55 -0.005092093 +56 -0.003898357 +57 -0.006572985 +58 -0.009247612 +59 -0.008057373 +Maximum potential change = 0.001537879 +Maximum charge distribution change = 0.001618873 + +Current early stop count is: 0 + +Starting outer iteration number: 279 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998771 +2 3.998303 +3 0 +4 3.999166 +5 3.997922 +6 0 +7 3.999548 +8 3.997086 +9 0 +10 4.00067 +11 3.995355 +12 0 +13 4.000833 +14 3.993403 +15 0 +16 4.000773 +17 3.990903 +18 0 +19 4.001238 +20 3.986748 +21 0 +22 4.002798 +23 3.979566 +24 0 +25 4.005118 +26 3.967882 +27 0 +28 4.009369 +29 3.94221 +30 0 +31 4.013652 +32 3.842556 +33 0 +34 4.008456 +35 3.092094 +36 0 +37 33.27592 +38 14.72799 +39 28.76078 +40 0 +41 14.05276 +42 28.53596 +43 0 +44 13.81006 +45 28.42923 +46 0 +47 13.78428 +48 28.41143 +49 0 +50 13.81342 +51 28.42232 +52 0 +53 13.82295 +54 28.42313 +55 0 +56 13.83636 +57 28.43282 +58 0 +59 13.84279 +60 28.45143 + +Charge difference profile (A^-1): +1 7.712454e-05 +2 0.0004955263 +3 0 +4 -0.000309058 +5 0.00086264 +6 0 +7 -0.0006993692 +8 0.001712883 +9 0 +10 -0.001813078 +11 0.003429817 +12 0 +13 -0.001984476 +14 0.005395747 +15 0 +16 -0.001916319 +17 0.007881987 +18 0 +19 -0.002389846 +20 0.01205047 +21 0 +22 -0.003940724 +23 0.01921848 +24 0 +25 -0.006269621 +26 0.03091684 +27 0 +28 -0.01051206 +29 0.05657498 +30 0 +31 -0.01480341 +32 0.1562424 +33 0 +34 -0.009598806 +35 0.9066907 +36 0 +37 -4.853351 +38 -0.9116932 +39 -0.3353962 +40 0 +41 -0.2424151 +42 -0.1133877 +43 0 +44 0.006238642 +45 -0.003843932 +46 0 +47 0.0260674 +48 0.01114173 +49 0 +50 0.002883544 +51 0.003066054 +52 0 +53 -0.01260473 +54 -0.0005608494 +55 0 +56 -0.02006305 +57 -0.007427829 +58 0 +59 -0.03243955 +60 -0.02885883 + + +Inner cycle number 1: +Max det_pot = 0.006959251 + +Inner cycle number 2: +Max det_pot = 0.001703173 + +Inner cycle number 3: +Max det_pot = 0.001543729 + +Inner cycle number 4: +Max det_pot = 0.00139832 + +Inner cycle number 5: +Max det_pot = 0.001265842 + +Inner cycle number 6: +Max det_pot = 0.001145283 + +Inner cycle number 7: +Max det_pot = 0.001035685 + +Inner cycle number 8: +Max det_pot = 0.0009361481 + +Inner cycle number 9: +Max det_pot = 0.0008458263 + +Inner cycle number 10: +Max det_pot = 0.0007639315 + +Inner cycle number 11: +Max det_pot = 0.0006897305 + +Inner cycle number 12: +Max det_pot = 0.0006225442 + +Inner cycle number 13: +Max det_pot = 0.0005617452 + +Inner cycle number 14: +Max det_pot = 0.0005067557 + +Inner cycle number 15: +Max det_pot = 0.0004570444 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009881486 +1 -0.0009896325 +2 -0.0009970381 +3 -0.0009989445 +4 -0.0009586905 +5 -0.0009346827 +6 -0.0008933569 +7 -0.0007466141 +8 -0.000657296 +9 -0.0005289103 +10 -0.0001417133 +11 6.990858e-05 +12 0.0003600037 +13 0.0009994265 +14 0.001386421 +15 0.00192679 +16 0.002945656 +17 0.003686111 +18 0.004708435 +19 0.006481143 +20 0.007892552 +21 0.009763849 +22 0.01281269 +23 0.01507733 +24 0.0179009 +25 0.02213068 +26 0.02404865 +27 0.02607648 +28 0.02870076 +29 0.02382902 +30 0.01718748 +31 0.007656382 +32 -0.02605825 +33 -0.06540189 +34 -0.1153484 +35 -0.2819444 +36 -0.5693226 +37 -0.3692541 +38 -0.1483001 +39 -0.1059417 +40 -0.06358326 +41 -0.02349741 +42 -0.01241938 +43 -0.001341338 +44 0.00103479 +45 0.002675183 +46 0.004315575 +47 0.00215317 +48 0.0009614959 +49 -0.0002301781 +50 -0.0007955237 +51 -0.002044591 +52 -0.003293658 +53 -0.00212139 +54 -0.003612442 +55 -0.005103493 +56 -0.003913445 +57 -0.006591037 +58 -0.009268628 +59 -0.008082039 +Maximum potential change = 0.001535461 +Maximum charge distribution change = 0.0008953674 + +Current early stop count is: 0 + +Starting outer iteration number: 280 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998772 +2 3.998231 +3 0 +4 3.999167 +5 3.997825 +6 0 +7 3.999549 +8 3.996969 +9 0 +10 4.000672 +11 3.99525 +12 0 +13 4.000836 +14 3.993286 +15 0 +16 4.000778 +17 3.990752 +18 0 +19 4.001248 +20 3.986575 +21 0 +22 4.002816 +23 3.979413 +24 0 +25 4.005149 +26 3.967701 +27 0 +28 4.009411 +29 3.941979 +30 0 +31 4.013685 +32 3.842233 +33 0 +34 4.008454 +35 3.091602 +36 0 +37 33.27526 +38 14.72716 +39 28.76087 +40 0 +41 14.05315 +42 28.53622 +43 0 +44 13.81021 +45 28.42931 +46 0 +47 13.78426 +48 28.41143 +49 0 +50 13.81341 +51 28.42233 +52 0 +53 13.82292 +54 28.42312 +55 0 +56 13.83637 +57 28.43282 +58 0 +59 13.84277 +60 28.45141 + +Charge difference profile (A^-1): +1 7.597185e-05 +2 0.0005679104 +3 0 +4 -0.0003098583 +5 0.000959566 +6 0 +7 -0.0007003481 +8 0.001830089 +9 0 +10 -0.001814684 +11 0.003534698 +12 0 +13 -0.001987176 +14 0.005512905 +15 0 +16 -0.001921101 +17 0.008032562 +18 0 +19 -0.002399149 +20 0.01222334 +21 0 +22 -0.003959005 +23 0.01937214 +24 0 +25 -0.006301124 +26 0.03109799 +27 0 +28 -0.01055385 +29 0.05680577 +30 0 +31 -0.01483651 +32 0.1565657 +33 0 +34 -0.009597268 +35 0.9071833 +36 0 +37 -4.852691 +38 -0.9108578 +39 -0.3354798 +40 0 +41 -0.2428051 +42 -0.113652 +43 0 +44 0.00609121 +45 -0.003924527 +46 0 +47 0.02608277 +48 0.01113704 +49 0 +50 0.002894647 +51 0.003063423 +52 0 +53 -0.01256889 +54 -0.0005484107 +55 0 +56 -0.02006394 +57 -0.007432983 +58 0 +59 -0.0324254 +60 -0.0288382 + + +Inner cycle number 1: +Max det_pot = 0.006959149 + +Inner cycle number 2: +Max det_pot = 0.001700453 + +Inner cycle number 3: +Max det_pot = 0.001541246 + +Inner cycle number 4: +Max det_pot = 0.001396056 + +Inner cycle number 5: +Max det_pot = 0.001263781 + +Inner cycle number 6: +Max det_pot = 0.001143408 + +Inner cycle number 7: +Max det_pot = 0.001033982 + +Inner cycle number 8: +Max det_pot = 0.0009346021 + +Inner cycle number 9: +Max det_pot = 0.0008444241 + +Inner cycle number 10: +Max det_pot = 0.0007626605 + +Inner cycle number 11: +Max det_pot = 0.0006885794 + +Inner cycle number 12: +Max det_pot = 0.0006215022 + +Inner cycle number 13: +Max det_pot = 0.0005608026 + +Inner cycle number 14: +Max det_pot = 0.0005059033 + +Inner cycle number 15: +Max det_pot = 0.000456274 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009876145 +1 -0.0009874826 +2 -0.000996363 +3 -0.0009981487 +4 -0.0009552848 +5 -0.0009329193 +6 -0.000891193 +7 -0.000741127 +8 -0.000653583 +9 -0.0005245066 +10 -0.0001336835 +11 7.705972e-05 +12 0.0003686516 +13 0.001013006 +14 0.001400162 +15 0.001943368 +16 0.00296942 +17 0.003711144 +18 0.004737929 +19 0.006520089 +20 0.007933044 +21 0.00980862 +22 0.01286515 +23 0.01512585 +24 0.01794468 +25 0.02216839 +26 0.02405649 +27 0.02604783 +28 0.02862554 +29 0.02366852 +30 0.01693089 +31 0.007289688 +32 -0.02657863 +33 -0.0660796 +34 -0.1161836 +35 -0.2829794 +36 -0.570702 +37 -0.3702845 +38 -0.1489947 +39 -0.1064522 +40 -0.06390975 +41 -0.02364773 +42 -0.01251467 +43 -0.001381618 +44 0.001030219 +45 0.002679407 +46 0.004328594 +47 0.002162854 +48 0.0009699346 +49 -0.0002229845 +50 -0.0007953923 +51 -0.002046061 +52 -0.003296729 +53 -0.002128873 +54 -0.003621889 +55 -0.005114905 +56 -0.003928535 +57 -0.006609083 +58 -0.00928963 +59 -0.008106673 +Maximum potential change = 0.001532956 +Maximum charge distribution change = 0.000928239 + +Current early stop count is: 0 + +Starting outer iteration number: 281 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998774 +2 3.998205 +3 0 +4 3.999168 +5 3.997792 +6 0 +7 3.99955 +8 3.996927 +9 0 +10 4.000673 +11 3.995215 +12 0 +13 4.000838 +14 3.993246 +15 0 +16 4.000783 +17 3.990698 +18 0 +19 4.001257 +20 3.986516 +21 0 +22 4.002834 +23 3.979366 +24 0 +25 4.005181 +26 3.967649 +27 0 +28 4.009453 +29 3.941895 +30 0 +31 4.013718 +32 3.842078 +33 0 +34 4.008453 +35 3.091262 +36 0 +37 33.27457 +38 14.7263 +39 28.76094 +40 0 +41 14.05353 +42 28.53648 +43 0 +44 13.81035 +45 28.42939 +46 0 +47 13.78425 +48 28.41144 +49 0 +50 13.8134 +51 28.42233 +52 0 +53 13.82289 +54 28.42311 +55 0 +56 13.83637 +57 28.43283 +58 0 +59 13.84275 +60 28.45139 + +Charge difference profile (A^-1): +1 7.480488e-05 +2 0.0005931406 +3 0 +4 -0.0003106479 +5 0.0009932345 +6 0 +7 -0.0007013147 +8 0.001871278 +9 0 +10 -0.00181624 +11 0.003569962 +12 0 +13 -0.001989842 +14 0.005552784 +15 0 +16 -0.001925876 +17 0.008086446 +18 0 +19 -0.002408445 +20 0.01228247 +21 0 +22 -0.003977246 +23 0.01941884 +24 0 +25 -0.006332545 +26 0.03114975 +27 0 +28 -0.01059546 +29 0.05689034 +30 0 +31 -0.01486934 +32 0.1567205 +33 0 +34 -0.009595538 +35 0.9075226 +36 0 +37 -4.852004 +38 -0.9099961 +39 -0.3355487 +40 0 +41 -0.2431853 +42 -0.1139136 +43 0 +44 0.00595239 +45 -0.004000499 +46 0 +47 0.02610239 +48 0.01113246 +49 0 +50 0.002896668 +51 0.003059524 +52 0 +53 -0.0125394 +54 -0.0005386469 +55 0 +56 -0.02006982 +57 -0.007440603 +58 0 +59 -0.03240219 +60 -0.0288169 + + +Inner cycle number 1: +Max det_pot = 0.006959303 + +Inner cycle number 2: +Max det_pot = 0.001697725 + +Inner cycle number 3: +Max det_pot = 0.001538756 + +Inner cycle number 4: +Max det_pot = 0.001393787 + +Inner cycle number 5: +Max det_pot = 0.001261714 + +Inner cycle number 6: +Max det_pot = 0.001141529 + +Inner cycle number 7: +Max det_pot = 0.001032275 + +Inner cycle number 8: +Max det_pot = 0.000933052 + +Inner cycle number 9: +Max det_pot = 0.0008430181 + +Inner cycle number 10: +Max det_pot = 0.0007613862 + +Inner cycle number 11: +Max det_pot = 0.0006874252 + +Inner cycle number 12: +Max det_pot = 0.0006204575 + +Inner cycle number 13: +Max det_pot = 0.0005598575 + +Inner cycle number 14: +Max det_pot = 0.0005050488 + +Inner cycle number 15: +Max det_pot = 0.0004555017 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.000986931 +1 -0.0009853582 +2 -0.0009955665 +3 -0.0009972274 +4 -0.0009519229 +5 -0.000931003 +6 -0.0008888808 +7 -0.0007356894 +8 -0.0006496888 +9 -0.0005199546 +10 -0.0001257011 +11 8.438849e-05 +12 0.0003774669 +13 0.001026545 +14 0.001414106 +15 0.00196015 +16 0.00299315 +17 0.003736417 +18 0.004767634 +19 0.006558934 +20 0.007973721 +21 0.00985346 +22 0.0129173 +23 0.01517426 +24 0.01798816 +25 0.02220528 +26 0.02406368 +27 0.02601833 +28 0.02854896 +29 0.02350701 +30 0.01667326 +31 0.006921714 +32 -0.02709942 +33 -0.06675734 +34 -0.1170188 +35 -0.2840134 +36 -0.5720792 +37 -0.3713138 +38 -0.1496898 +39 -0.1069633 +40 -0.06423676 +41 -0.02379853 +42 -0.01261036 +43 -0.001422185 +44 0.001025528 +45 0.00268355 +46 0.004341573 +47 0.00217254 +48 0.0009783593 +49 -0.0002158213 +50 -0.0007952489 +51 -0.002047514 +52 -0.003299779 +53 -0.002136343 +54 -0.003631339 +55 -0.005126334 +56 -0.003943628 +57 -0.006627116 +58 -0.009310604 +59 -0.008131273 +Maximum potential change = 0.001530443 +Maximum charge distribution change = 0.0009574815 + +Current early stop count is: 0 + +Starting outer iteration number: 282 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998775 +2 3.998213 +3 0 +4 3.999169 +5 3.997801 +6 0 +7 3.999551 +8 3.996937 +9 0 +10 4.000675 +11 3.995227 +12 0 +13 4.000841 +14 3.993258 +15 0 +16 4.000788 +17 3.990709 +18 0 +19 4.001266 +20 3.986532 +21 0 +22 4.002853 +23 3.97939 +24 0 +25 4.005213 +26 3.967682 +27 0 +28 4.009494 +29 3.941905 +30 0 +31 4.013751 +32 3.842033 +33 0 +34 4.008451 +35 3.091023 +36 0 +37 33.27393 +38 14.72544 +39 28.76101 +40 0 +41 14.05391 +42 28.53675 +43 0 +44 13.81048 +45 28.42946 +46 0 +47 13.78422 +48 28.41144 +49 0 +50 13.8134 +51 28.42233 +52 0 +53 13.82286 +54 28.4231 +55 0 +56 13.83638 +57 28.43284 +58 0 +59 13.84273 +60 28.45137 + +Charge difference profile (A^-1): +1 7.354532e-05 +2 0.0005857674 +3 0 +4 -0.0003115702 +5 0.0009837654 +6 0 +7 -0.000702447 +8 0.001861183 +9 0 +10 -0.001817947 +11 0.00355821 +12 0 +13 -0.001992685 +14 0.005540604 +15 0 +16 -0.001930885 +17 0.008075705 +18 0 +19 -0.002418015 +20 0.01226623 +21 0 +22 -0.003995755 +23 0.0193947 +24 0 +25 -0.006364217 +26 0.03111675 +27 0 +28 -0.01063727 +29 0.05687939 +30 0 +31 -0.0149023 +32 0.1567659 +33 0 +34 -0.00959404 +35 0.9077617 +36 0 +37 -4.851358 +38 -0.9091436 +39 -0.3356197 +40 0 +41 -0.2435662 +42 -0.1141756 +43 0 +44 0.005825458 +45 -0.00406948 +46 0 +47 0.02612824 +48 0.01112833 +49 0 +50 0.002904868 +51 0.003060167 +52 0 +53 -0.0125098 +54 -0.0005307567 +55 0 +56 -0.02008257 +57 -0.007449488 +58 0 +59 -0.03237899 +60 -0.02879704 + + +Inner cycle number 1: +Max det_pot = 0.006959943 + +Inner cycle number 2: +Max det_pot = 0.001695034 + +Inner cycle number 3: +Max det_pot = 0.001536299 + +Inner cycle number 4: +Max det_pot = 0.001391547 + +Inner cycle number 5: +Max det_pot = 0.001259676 + +Inner cycle number 6: +Max det_pot = 0.001139675 + +Inner cycle number 7: +Max det_pot = 0.00103059 + +Inner cycle number 8: +Max det_pot = 0.0009315226 + +Inner cycle number 9: +Max det_pot = 0.0008416309 + +Inner cycle number 10: +Max det_pot = 0.000760129 + +Inner cycle number 11: +Max det_pot = 0.0006862866 + +Inner cycle number 12: +Max det_pot = 0.0006194269 + +Inner cycle number 13: +Max det_pot = 0.0005589251 + +Inner cycle number 14: +Max det_pot = 0.0005042057 + +Inner cycle number 15: +Max det_pot = 0.0004547398 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009861316 +1 -0.0009833745 +2 -0.0009946718 +3 -0.0009962022 +4 -0.0009487577 +5 -0.0009289653 +6 -0.0008864461 +7 -0.000730483 +8 -0.0006456515 +9 -0.0005152777 +10 -0.0001179319 +11 9.18598e-05 +12 0.0003864233 +13 0.001039861 +14 0.001428215 +15 0.001977104 +16 0.003016618 +17 0.003761883 +18 0.004797512 +19 0.006597411 +20 0.008014527 +21 0.009898331 +22 0.01296888 +23 0.01522249 +24 0.01803131 +25 0.02224103 +26 0.02407018 +27 0.02598794 +28 0.0284707 +29 0.02334443 +30 0.01641456 +31 0.006552077 +32 -0.02762068 +33 -0.06743517 +34 -0.1178544 +35 -0.2850469 +36 -0.5734541 +37 -0.3723422 +38 -0.1503853 +39 -0.1074748 +40 -0.06456431 +41 -0.02394983 +42 -0.01270643 +43 -0.001463022 +44 0.00102072 +45 0.002687619 +46 0.004354519 +47 0.002182229 +48 0.0009867755 +49 -0.0002086778 +50 -0.0007950904 +51 -0.002048948 +52 -0.003302805 +53 -0.002143801 +54 -0.003640796 +55 -0.00513779 +56 -0.003958724 +57 -0.006645138 +58 -0.009331552 +59 -0.008155842 +Maximum potential change = 0.001527964 +Maximum charge distribution change = 0.0009472517 + +Current early stop count is: 0 + +Starting outer iteration number: 283 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998776 +2 3.998252 +3 0 +4 3.99917 +5 3.997853 +6 0 +7 3.999552 +8 3.996997 +9 0 +10 4.000677 +11 3.995283 +12 0 +13 4.000844 +14 3.99332 +15 0 +16 4.000793 +17 3.990783 +18 0 +19 4.001276 +20 3.986621 +21 0 +22 4.002872 +23 3.979482 +24 0 +25 4.005245 +26 3.967794 +27 0 +28 4.009537 +29 3.942011 +30 0 +31 4.013784 +32 3.842095 +33 0 +34 4.00845 +35 3.09088 +36 0 +37 33.27332 +38 14.72461 +39 28.76109 +40 0 +41 14.0543 +42 28.53701 +43 0 +44 13.81059 +45 28.42952 +46 0 +47 13.78419 +48 28.41144 +49 0 +50 13.81337 +51 28.42232 +52 0 +53 13.82282 +54 28.42309 +55 0 +56 13.83639 +57 28.43284 +58 0 +59 13.8427 +60 28.45135 + +Charge difference profile (A^-1): +1 7.214373e-05 +2 0.0005464659 +3 0 +4 -0.0003127184 +5 0.0009323528 +6 0 +7 -0.0007038591 +8 0.001801413 +9 0 +10 -0.00181993 +11 0.003501555 +12 0 +13 -0.001995838 +14 0.005478378 +15 0 +16 -0.001936282 +17 0.008001759 +18 0 +19 -0.002428039 +20 0.01217742 +21 0 +22 -0.004014721 +23 0.01930334 +24 0 +25 -0.006396348 +26 0.03100428 +27 0 +28 -0.01067951 +29 0.056774 +30 0 +31 -0.01493565 +32 0.1567037 +33 0 +34 -0.009593039 +35 0.9079045 +36 0 +37 -4.850749 +38 -0.9083089 +39 -0.3356965 +40 0 +41 -0.2439479 +42 -0.1144372 +43 0 +44 0.005709341 +45 -0.004132727 +46 0 +47 0.02615782 +48 0.01112535 +49 0 +50 0.002927261 +51 0.003068204 +52 0 +53 -0.01247691 +54 -0.0005234784 +55 0 +56 -0.0200933 +57 -0.007455807 +58 0 +59 -0.03235529 +60 -0.02877893 + + +Inner cycle number 1: +Max det_pot = 0.0069613 + +Inner cycle number 2: +Max det_pot = 0.001692377 + +Inner cycle number 3: +Max det_pot = 0.001533875 + +Inner cycle number 4: +Max det_pot = 0.001389337 + +Inner cycle number 5: +Max det_pot = 0.001257663 + +Inner cycle number 6: +Max det_pot = 0.001137844 + +Inner cycle number 7: +Max det_pot = 0.001028927 + +Inner cycle number 8: +Max det_pot = 0.0009300133 + +Inner cycle number 9: +Max det_pot = 0.000840262 + +Inner cycle number 10: +Max det_pot = 0.0007588884 + +Inner cycle number 11: +Max det_pot = 0.0006851629 + +Inner cycle number 12: +Max det_pot = 0.0006184098 + +Inner cycle number 13: +Max det_pot = 0.000558005 + +Inner cycle number 14: +Max det_pot = 0.0005033738 + +Inner cycle number 15: +Max det_pot = 0.0004539879 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009852577 +1 -0.000981644 +2 -0.0009937092 +3 -0.0009951022 +4 -0.0009459371 +5 -0.0009268459 +6 -0.000883923 +7 -0.000725683 +8 -0.0006415186 +9 -0.0005105079 +10 -0.0001105324 +11 9.943002e-05 +12 0.0003954856 +13 0.001052776 +14 0.001442441 +15 0.001994187 +16 0.003039597 +17 0.003787481 +18 0.004827513 +19 0.006635264 +20 0.008055388 +21 0.009943186 +22 0.01301965 +23 0.01527047 +24 0.01807406 +25 0.02227537 +26 0.02407591 +27 0.02595659 +28 0.02839041 +29 0.0231807 +30 0.01615471 +31 0.006180397 +32 -0.02814252 +33 -0.06811317 +34 -0.1186908 +35 -0.2860802 +36 -0.5748268 +37 -0.3733696 +38 -0.1510813 +39 -0.1079869 +40 -0.06489238 +41 -0.02410161 +42 -0.01280286 +43 -0.001504115 +44 0.001015799 +45 0.002691618 +46 0.004367437 +47 0.002191921 +48 0.0009951933 +49 -0.0002015344 +50 -0.0007949118 +51 -0.002050358 +52 -0.003305804 +53 -0.002151249 +54 -0.003650259 +55 -0.005149268 +56 -0.003973823 +57 -0.006663148 +58 -0.009352472 +59 -0.00818038 +Maximum potential change = 0.001525518 +Maximum charge distribution change = 0.0009273746 + +Current early stop count is: 0 + +Starting outer iteration number: 284 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998778 +2 3.99833 +3 0 +4 3.999171 +5 3.997955 +6 0 +7 3.999554 +8 3.997117 +9 0 +10 4.000679 +11 3.995394 +12 0 +13 4.000848 +14 3.993443 +15 0 +16 4.000799 +17 3.990934 +18 0 +19 4.001287 +20 3.986798 +21 0 +22 4.002892 +23 3.979653 +24 0 +25 4.005278 +26 3.968001 +27 0 +28 4.00958 +29 3.942233 +30 0 +31 4.013818 +32 3.84229 +33 0 +34 4.00845 +35 3.090854 +36 0 +37 33.27278 +38 14.72382 +39 28.76118 +40 0 +41 14.05468 +42 28.53727 +43 0 +44 13.8107 +45 28.42958 +46 0 +47 13.78416 +48 28.41145 +49 0 +50 13.81334 +51 28.42231 +52 0 +53 13.82279 +54 28.42309 +55 0 +56 13.8364 +57 28.43285 +58 0 +59 13.84268 +60 28.45133 + +Charge difference profile (A^-1): +1 7.051421e-05 +2 0.0004682839 +3 0 +4 -0.0003142257 +5 0.0008300394 +6 0 +7 -0.0007057079 +8 0.001681445 +9 0 +10 -0.001822348 +11 0.003391033 +12 0 +13 -0.001999474 +14 0.005355812 +15 0 +16 -0.00194227 +17 0.007850613 +18 0 +19 -0.002438748 +20 0.01200088 +21 0 +22 -0.004034377 +23 0.01913147 +24 0 +25 -0.00642919 +26 0.03079739 +27 0 +28 -0.01072246 +29 0.05655207 +30 0 +31 -0.01496974 +32 0.1565088 +33 0 +34 -0.009592851 +35 0.9079311 +36 0 +37 -4.850206 +38 -0.9075182 +39 -0.3357913 +40 0 +41 -0.2443303 +42 -0.1146993 +43 0 +44 0.005599638 +45 -0.00419359 +46 0 +47 0.02619008 +48 0.01112335 +49 0 +50 0.002964093 +51 0.003082452 +52 0 +53 -0.01244165 +54 -0.0005159522 +55 0 +56 -0.02009787 +57 -0.007457985 +58 0 +59 -0.03233176 +60 -0.02876234 + + +Inner cycle number 1: +Max det_pot = 0.006963662 + +Inner cycle number 2: +Max det_pot = 0.001689776 + +Inner cycle number 3: +Max det_pot = 0.0015315 + +Inner cycle number 4: +Max det_pot = 0.001387172 + +Inner cycle number 5: +Max det_pot = 0.001255693 + +Inner cycle number 6: +Max det_pot = 0.001136052 + +Inner cycle number 7: +Max det_pot = 0.001027299 + +Inner cycle number 8: +Max det_pot = 0.0009285353 + +Inner cycle number 9: +Max det_pot = 0.0008389215 + +Inner cycle number 10: +Max det_pot = 0.0007576735 + +Inner cycle number 11: +Max det_pot = 0.0006840626 + +Inner cycle number 12: +Max det_pot = 0.0006174139 + +Inner cycle number 13: +Max det_pot = 0.0005571041 + +Inner cycle number 14: +Max det_pot = 0.0005025592 + +Inner cycle number 15: +Max det_pot = 0.0004532516 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009843619 +1 -0.0009803058 +2 -0.000992718 +3 -0.000993966 +4 -0.0009436413 +5 -0.0009246962 +6 -0.0008813576 +7 -0.0007215028 +8 -0.0006373501 +9 -0.0005056882 +10 -0.0001036922 +11 0.0001070438 +12 0.0004046066 +13 0.001065079 +14 0.001456722 +15 0.002011341 +16 0.003061813 +17 0.003813134 +18 0.004857568 +19 0.006672179 +20 0.008096216 +21 0.009987957 +22 0.01306933 +23 0.01531813 +24 0.01811635 +25 0.02230797 +26 0.02408077 +27 0.0259242 +28 0.02830769 +29 0.02301572 +30 0.01589364 +31 0.005806203 +32 -0.02866505 +33 -0.06879143 +34 -0.1195286 +35 -0.2871135 +36 -0.5761974 +37 -0.3743962 +38 -0.1517778 +39 -0.1084994 +40 -0.06522099 +41 -0.02425389 +42 -0.01289967 +43 -0.001545456 +44 0.001010767 +45 0.002695549 +46 0.004380331 +47 0.002201617 +48 0.001003623 +49 -0.0001943722 +50 -0.0007947094 +51 -0.002051741 +52 -0.003308772 +53 -0.002158685 +54 -0.003659723 +55 -0.00516076 +56 -0.00398892 +57 -0.006681143 +58 -0.009373366 +59 -0.008204888 +Maximum potential change = 0.001523122 +Maximum charge distribution change = 0.0008785362 + +Current early stop count is: 0 + +Starting outer iteration number: 285 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99878 +2 3.998458 +3 0 +4 3.999173 +5 3.998122 +6 0 +7 3.999556 +8 3.997314 +9 0 +10 4.000682 +11 3.995573 +12 0 +13 4.000852 +14 3.993642 +15 0 +16 4.000806 +17 3.991184 +18 0 +19 4.001299 +20 3.987086 +21 0 +22 4.002912 +23 3.979927 +24 0 +25 4.005311 +26 3.968327 +27 0 +28 4.009623 +29 3.942602 +30 0 +31 4.013853 +32 3.842653 +33 0 +34 4.008451 +35 3.090974 +36 0 +37 33.2722 +38 14.72301 +39 28.76127 +40 0 +41 14.05505 +42 28.53753 +43 0 +44 13.8108 +45 28.42964 +46 0 +47 13.78412 +48 28.41145 +49 0 +50 13.8133 +51 28.42229 +52 0 +53 13.82276 +54 28.42308 +55 0 +56 13.8364 +57 28.43285 +58 0 +59 13.84266 +60 28.45132 + +Charge difference profile (A^-1): +1 6.861832e-05 +2 0.0003403471 +3 0 +4 -0.0003161589 +5 0.0006627953 +6 0 +7 -0.0007080677 +8 0.001484864 +9 0 +10 -0.00182529 +11 0.003212019 +12 0 +13 -0.002003682 +14 0.005156517 +15 0 +16 -0.00194894 +17 0.007601298 +18 0 +19 -0.002450241 +20 0.01171309 +21 0 +22 -0.004054835 +23 0.01885768 +24 0 +25 -0.006462858 +26 0.03047134 +27 0 +28 -0.01076626 +29 0.05618245 +30 0 +31 -0.01500468 +32 0.156146 +33 0 +34 -0.00959362 +35 0.9078111 +36 0 +37 -4.849626 +38 -0.9067119 +39 -0.3358776 +40 0 +41 -0.2447046 +42 -0.114957 +43 0 +44 0.005496918 +45 -0.004252111 +46 0 +47 0.02622665 +48 0.01112372 +49 0 +50 0.003003668 +51 0.003099276 +52 0 +53 -0.01241503 +54 -0.0005095379 +55 0 +56 -0.02010027 +57 -0.007457193 +58 0 +59 -0.03230815 +60 -0.02874655 + + +Inner cycle number 1: +Max det_pot = 0.006967369 + +Inner cycle number 2: +Max det_pot = 0.001687164 + +Inner cycle number 3: +Max det_pot = 0.001529116 + +Inner cycle number 4: +Max det_pot = 0.001384999 + +Inner cycle number 5: +Max det_pot = 0.001253714 + +Inner cycle number 6: +Max det_pot = 0.001134253 + +Inner cycle number 7: +Max det_pot = 0.001025664 + +Inner cycle number 8: +Max det_pot = 0.0009270516 + +Inner cycle number 9: +Max det_pot = 0.0008375759 + +Inner cycle number 10: +Max det_pot = 0.000756454 + +Inner cycle number 11: +Max det_pot = 0.0006829581 + +Inner cycle number 12: +Max det_pot = 0.0006164142 + +Inner cycle number 13: +Max det_pot = 0.0005561997 + +Inner cycle number 14: +Max det_pot = 0.0005017415 + +Inner cycle number 15: +Max det_pot = 0.0004525127 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009835109 +1 -0.0009795387 +2 -0.0009917494 +3 -0.0009928438 +4 -0.0009421006 +5 -0.0009225825 +6 -0.0008788098 +7 -0.0007182138 +8 -0.0006332223 +9 -0.0005008749 +10 -9.765284e-05 +11 0.0001146307 +12 0.0004137252 +13 0.001076497 +14 0.001470979 +15 0.00202849 +16 0.003082916 +17 0.003838741 +18 0.00488759 +19 0.006707761 +20 0.008136897 +21 0.01003256 +22 0.01311756 +23 0.01536535 +24 0.01815806 +25 0.02233841 +26 0.02408462 +27 0.02589066 +28 0.02822201 +29 0.02284934 +30 0.01563121 +31 0.005428899 +32 -0.02918844 +33 -0.06947012 +34 -0.1203685 +35 -0.2881473 +36 -0.5775658 +37 -0.3754219 +38 -0.1524747 +39 -0.1090124 +40 -0.06555012 +41 -0.02440665 +42 -0.01299685 +43 -0.001587037 +44 0.001005623 +45 0.002699414 +46 0.004393206 +47 0.002211319 +48 0.001012065 +49 -0.0001871893 +50 -0.0007944817 +51 -0.002053102 +52 -0.003311723 +53 -0.00216611 +54 -0.003669187 +55 -0.005172264 +56 -0.004004015 +57 -0.006699124 +58 -0.009394233 +59 -0.008229367 +Maximum potential change = 0.001520716 +Maximum charge distribution change = 0.0008959519 + +Current early stop count is: 0 + +Starting outer iteration number: 286 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998782 +2 3.99864 +3 0 +4 3.999176 +5 3.998359 +6 0 +7 3.999559 +8 3.997592 +9 0 +10 4.000686 +11 3.995825 +12 0 +13 4.000857 +14 3.993924 +15 0 +16 4.000813 +17 3.991538 +18 0 +19 4.001311 +20 3.987492 +21 0 +22 4.002933 +23 3.98031 +24 0 +25 4.005346 +26 3.96878 +27 0 +28 4.009668 +29 3.943129 +30 0 +31 4.013889 +32 3.843193 +33 0 +34 4.008453 +35 3.09125 +36 0 +37 33.27155 +38 14.72217 +39 28.76133 +40 0 +41 14.05543 +42 28.53778 +43 0 +44 13.81091 +45 28.4297 +46 0 +47 13.7841 +48 28.41145 +49 0 +50 13.81326 +51 28.42227 +52 0 +53 13.82273 +54 28.42307 +55 0 +56 13.83639 +57 28.43284 +58 0 +59 13.84262 +60 28.4513 + +Charge difference profile (A^-1): +1 6.645544e-05 +2 0.0001589241 +3 0 +4 -0.0003185397 +5 0.0004259176 +6 0 +7 -0.0007109641 +8 0.001206276 +9 0 +10 -0.001828806 +11 0.002959612 +12 0 +13 -0.002008502 +14 0.004875076 +15 0 +16 -0.001956323 +17 0.007247145 +18 0 +19 -0.002462558 +20 0.01130662 +21 0 +22 -0.00407616 +23 0.0184751 +24 0 +25 -0.006497408 +26 0.03001827 +27 0 +28 -0.01081094 +29 0.05565599 +30 0 +31 -0.01504054 +32 0.1556053 +33 0 +34 -0.009595427 +35 0.9075351 +36 0 +37 -4.848977 +38 -0.9058707 +39 -0.3359443 +40 0 +41 -0.2450796 +42 -0.1152115 +43 0 +44 0.005386836 +45 -0.004313078 +46 0 +47 0.02625047 +48 0.01112468 +49 0 +50 0.003046093 +51 0.003118826 +52 0 +53 -0.01238006 +54 -0.0005012382 +55 0 +56 -0.02008603 +57 -0.007451896 +58 0 +59 -0.0322735 +60 -0.02872934 + + +Inner cycle number 1: +Max det_pot = 0.006972729 + +Inner cycle number 2: +Max det_pot = 0.001684524 + +Inner cycle number 3: +Max det_pot = 0.001526707 + +Inner cycle number 4: +Max det_pot = 0.001382803 + +Inner cycle number 5: +Max det_pot = 0.001251715 + +Inner cycle number 6: +Max det_pot = 0.001132435 + +Inner cycle number 7: +Max det_pot = 0.001024012 + +Inner cycle number 8: +Max det_pot = 0.0009255521 + +Inner cycle number 9: +Max det_pot = 0.0008362159 + +Inner cycle number 10: +Max det_pot = 0.0007552215 + +Inner cycle number 11: +Max det_pot = 0.0006818419 + +Inner cycle number 12: +Max det_pot = 0.0006154039 + +Inner cycle number 13: +Max det_pot = 0.0005552858 + +Inner cycle number 14: +Max det_pot = 0.0005009152 + +Inner cycle number 15: +Max det_pot = 0.0004517659 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009827829 +1 -0.0009795248 +2 -0.000990865 +3 -0.0009917958 +4 -0.0009415474 +5 -0.0009205833 +6 -0.0008763517 +7 -0.0007160895 +8 -0.0006292254 +9 -0.000496136 +10 -9.265853e-05 +11 0.0001221072 +12 0.0004227679 +13 0.001086758 +14 0.001485116 +15 0.002045542 +16 0.003102554 +17 0.003864184 +18 0.004917473 +19 0.006741613 +20 0.008177296 +21 0.01007689 +22 0.01316398 +23 0.015412 +24 0.0181991 +25 0.02236627 +26 0.02408734 +27 0.02585583 +28 0.02813284 +29 0.02268139 +30 0.01536727 +31 0.005047893 +32 -0.02971286 +33 -0.07014938 +34 -0.121211 +35 -0.289182 +36 -0.578932 +37 -0.3764466 +38 -0.153172 +39 -0.1095259 +40 -0.06587976 +41 -0.0245599 +42 -0.01309438 +43 -0.001628868 +44 0.001000367 +45 0.002703205 +46 0.004406042 +47 0.002221026 +48 0.001020522 +49 -0.000179982 +50 -0.000794227 +51 -0.002054435 +52 -0.003314643 +53 -0.002173524 +54 -0.003678639 +55 -0.005183754 +56 -0.004019105 +57 -0.006717081 +58 -0.009415058 +59 -0.008253815 +Maximum potential change = 0.001518286 +Maximum charge distribution change = 0.0009346559 + +Current early stop count is: 0 + +Starting outer iteration number: 287 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998785 +2 3.998837 +3 0 +4 3.999179 +5 3.998617 +6 0 +7 3.999563 +8 3.997896 +9 0 +10 4.000691 +11 3.996099 +12 0 +13 4.000863 +14 3.99423 +15 0 +16 4.000822 +17 3.991924 +18 0 +19 4.001325 +20 3.987934 +21 0 +22 4.002956 +23 3.980725 +24 0 +25 4.005382 +26 3.969271 +27 0 +28 4.009714 +29 3.943704 +30 0 +31 4.013926 +32 3.84379 +33 0 +34 4.008456 +35 3.091573 +36 0 +37 33.27099 +38 14.72139 +39 28.76143 +40 0 +41 14.05581 +42 28.53804 +43 0 +44 13.81103 +45 28.42977 +46 0 +47 13.78408 +48 28.41145 +49 0 +50 13.81321 +51 28.42225 +52 0 +53 13.82269 +54 28.42306 +55 0 +56 13.83636 +57 28.43283 +58 0 +59 13.84258 +60 28.45128 + +Charge difference profile (A^-1): +1 6.362529e-05 +2 -3.858063e-05 +3 0 +4 -0.0003218336 +5 0.0001681462 +6 0 +7 -0.0007148977 +8 0.0009030285 +9 0 +10 -0.001833394 +11 0.00268543 +12 0 +13 -0.002014456 +14 0.004569093 +15 0 +16 -0.001964987 +17 0.006861059 +18 0 +19 -0.002476301 +20 0.01086431 +21 0 +22 -0.004098958 +23 0.01806009 +24 0 +25 -0.006533469 +26 0.02952758 +27 0 +28 -0.01085721 +29 0.05508072 +30 0 +31 -0.01507806 +32 0.1550091 +33 0 +34 -0.009598986 +35 0.9072115 +36 0 +37 -4.848418 +38 -0.9050922 +39 -0.3360363 +40 0 +41 -0.2454608 +42 -0.1154697 +43 0 +44 0.005266976 +45 -0.00437911 +46 0 +47 0.02626493 +48 0.01112345 +49 0 +50 0.00309177 +51 0.003139008 +52 0 +53 -0.012339 +54 -0.000491546 +55 0 +56 -0.02006244 +57 -0.007444057 +58 0 +59 -0.03223549 +60 -0.02871201 + + +Inner cycle number 1: +Max det_pot = 0.006979627 + +Inner cycle number 2: +Max det_pot = 0.001681956 + +Inner cycle number 3: +Max det_pot = 0.001524363 + +Inner cycle number 4: +Max det_pot = 0.001380667 + +Inner cycle number 5: +Max det_pot = 0.00124977 + +Inner cycle number 6: +Max det_pot = 0.001130666 + +Inner cycle number 7: +Max det_pot = 0.001022406 + +Inner cycle number 8: +Max det_pot = 0.0009240938 + +Inner cycle number 9: +Max det_pot = 0.0008348934 + +Inner cycle number 10: +Max det_pot = 0.0007540229 + +Inner cycle number 11: +Max det_pot = 0.0006807564 + +Inner cycle number 12: +Max det_pot = 0.0006144214 + +Inner cycle number 13: +Max det_pot = 0.0005543971 + +Inner cycle number 14: +Max det_pot = 0.0005001116 + +Inner cycle number 15: +Max det_pot = 0.0004510396 +... converged at inner iteration number: 15 + +Converged potential from Poisson solver (V): +0 -0.0009822439 +1 -0.0009802679 +2 -0.0009901166 +3 -0.0009908767 +4 -0.0009419807 +5 -0.0009187641 +6 -0.0008740481 +7 -0.0007151287 +8 -0.0006254333 +9 -0.0004915338 +10 -8.870649e-05 +11 0.0001294042 +12 0.0004316682 +13 0.001095862 +14 0.001499055 +15 0.002062416 +16 0.003120728 +17 0.003889363 +18 0.004947121 +19 0.006773737 +20 0.008217304 +21 0.01012086 +22 0.01320858 +23 0.01545799 +24 0.01823935 +25 0.02239155 +26 0.02408878 +27 0.0258196 +28 0.02804019 +29 0.02251173 +30 0.0151017 +31 0.004663191 +32 -0.03023851 +33 -0.07082939 +34 -0.1220562 +35 -0.2902176 +36 -0.5802961 +37 -0.3774705 +38 -0.1538698 +39 -0.1100399 +40 -0.06620993 +41 -0.02471364 +42 -0.0131923 +43 -0.001670962 +44 0.0009949946 +45 0.002706912 +46 0.00441883 +47 0.002230738 +48 0.001028996 +49 -0.0001727462 +50 -0.000793945 +51 -0.002055735 +52 -0.003317525 +53 -0.002180925 +54 -0.003688073 +55 -0.005195222 +56 -0.004034187 +57 -0.006735012 +58 -0.009435837 +59 -0.008278233 +Maximum potential change = 0.001515921 +Maximum charge distribution change = 0.0008650376 + +Current early stop count is: 0 + +Starting outer iteration number: 288 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998789 +2 3.998939 +3 0 +4 3.999183 +5 3.99875 +6 0 +7 3.999569 +8 3.998053 +9 0 +10 4.000696 +11 3.996242 +12 0 +13 4.00087 +14 3.994389 +15 0 +16 4.000832 +17 3.992125 +18 0 +19 4.00134 +20 3.988167 +21 0 +22 4.002981 +23 3.980945 +24 0 +25 4.00542 +26 3.969534 +27 0 +28 4.009762 +29 3.944009 +30 0 +31 4.013966 +32 3.84408 +33 0 +34 4.008461 +35 3.091624 +36 0 +37 33.27053 +38 14.72068 +39 28.76155 +40 0 +41 14.05619 +42 28.5383 +43 0 +44 13.81115 +45 28.42984 +46 0 +47 13.78406 +48 28.41145 +49 0 +50 13.81316 +51 28.42223 +52 0 +53 13.82264 +54 28.42305 +55 0 +56 13.83634 +57 28.43282 +58 0 +59 13.84254 +60 28.45126 + +Charge difference profile (A^-1): +1 5.978713e-05 +2 -0.0001403041 +3 0 +4 -0.0003263359 +5 3.486976e-05 +6 0 +7 -0.000720129 +8 0.0007458655 +9 0 +10 -0.00183935 +11 0.002543325 +12 0 +13 -0.002021809 +14 0.004410095 +15 0 +16 -0.001975128 +17 0.006659596 +18 0 +19 -0.002491635 +20 0.01063208 +21 0 +22 -0.004123425 +23 0.01783939 +24 0 +25 -0.006571198 +26 0.0292643 +27 0 +28 -0.0109051 +29 0.05477612 +30 0 +31 -0.01511722 +32 0.1547191 +33 0 +34 -0.009604365 +35 0.9071604 +36 0 +37 -4.847957 +38 -0.9043828 +39 -0.336158 +40 0 +41 -0.2458416 +42 -0.1157317 +43 0 +44 0.005148037 +45 -0.004447137 +46 0 +47 0.02628888 +48 0.01112091 +49 0 +50 0.003146126 +51 0.003158527 +52 0 +53 -0.01229541 +54 -0.0004813707 +55 0 +56 -0.02003567 +57 -0.007434595 +58 0 +59 -0.03219698 +60 -0.02869476 + + +Inner cycle number 1: +Max det_pot = 0.006986815 + +Inner cycle number 2: +Max det_pot = 0.00167946 + +Inner cycle number 3: +Max det_pot = 0.001522085 + +Inner cycle number 4: +Max det_pot = 0.001378591 + +Inner cycle number 5: +Max det_pot = 0.00124788 + +Inner cycle number 6: +Max det_pot = 0.001128948 + +Inner cycle number 7: +Max det_pot = 0.001020844 + +Inner cycle number 8: +Max det_pot = 0.0009226767 + +Inner cycle number 9: +Max det_pot = 0.0008336081 + +Inner cycle number 10: +Max det_pot = 0.0007528581 + +Inner cycle number 11: +Max det_pot = 0.0006797015 + +Inner cycle number 12: +Max det_pot = 0.0006134666 + +Inner cycle number 13: +Max det_pot = 0.0005535334 + +Inner cycle number 14: +Max det_pot = 0.0004993307 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.000981889 +1 -0.000981255 +2 -0.0009895413 +3 -0.0009900938 +4 -0.0009427481 +5 -0.000917226 +6 -0.0008719112 +7 -0.0007146127 +8 -0.0006220707 +9 -0.0004870893 +10 -8.524984e-05 +11 0.0001360669 +12 0.0004403936 +13 0.001104264 +14 0.001511912 +15 0.002079057 +16 0.003137786 +17 0.003912673 +18 0.004976439 +19 0.006804161 +20 0.008254355 +21 0.01016431 +22 0.01325092 +23 0.01550032 +24 0.01827865 +25 0.02241469 +26 0.02408883 +27 0.02578198 +28 0.02794876 +29 0.02235127 +30 0.01483517 +31 0.00428985 +32 -0.0307313 +33 -0.07150838 +34 -0.1228763 +35 -0.29122 +36 -0.5816131 +37 -0.37846 +38 -0.1545453 +39 -0.1105376 +40 -0.06652997 +41 -0.02486291 +42 -0.01328743 +43 -0.001711961 +44 0.0009896795 +45 0.002710427 +46 0.004431174 +47 0.002240141 +48 0.001037219 +49 -0.0001657026 +50 -0.000793646 +51 -0.002056961 +52 -0.003320275 +53 -0.002188075 +54 -0.003697186 +55 -0.005206297 +56 -0.004048778 +57 -0.006752342 +58 -0.009455906 +59 -0.008301839 +Maximum potential change = 0.00146859 +Maximum charge distribution change = 0.0007881275 + +Current early stop count is: 0 + +Starting outer iteration number: 289 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998792 +2 3.998859 +3 0 +4 3.999187 +5 3.998648 +6 0 +7 3.999573 +8 3.997933 +9 0 +10 4.000702 +11 3.996134 +12 0 +13 4.000877 +14 3.994269 +15 0 +16 4.000841 +17 3.991976 +18 0 +19 4.001354 +20 3.988 +21 0 +22 4.003004 +23 3.980798 +24 0 +25 4.005456 +26 3.969368 +27 0 +28 4.009807 +29 3.943799 +30 0 +31 4.013998 +32 3.843792 +33 0 +34 4.008457 +35 3.09117 +36 0 +37 33.26986 +38 14.71983 +39 28.76159 +40 0 +41 14.05655 +42 28.53855 +43 0 +44 13.81126 +45 28.42989 +46 0 +47 13.78404 +48 28.41145 +49 0 +50 13.81312 +51 28.42221 +52 0 +53 13.82262 +54 28.42304 +55 0 +56 13.83633 +57 28.43282 +58 0 +59 13.84253 +60 28.45125 + +Charge difference profile (A^-1): +1 5.672588e-05 +2 -6.063012e-05 +3 0 +4 -0.0003299284 +5 0.0001372751 +6 0 +7 -0.0007243552 +8 0.0008653472 +9 0 +10 -0.001844472 +11 0.002650931 +12 0 +13 -0.002028255 +14 0.004529319 +15 0 +16 -0.001984175 +17 0.006808621 +18 0 +19 -0.00250584 +20 0.01079828 +21 0 +22 -0.004146832 +23 0.01798686 +24 0 +25 -0.006607202 +26 0.02943112 +27 0 +28 -0.0109494 +29 0.05498564 +30 0 +31 -0.01514974 +32 0.1550069 +33 0 +34 -0.00960027 +35 0.9076149 +36 0 +37 -4.847288 +38 -0.9035327 +39 -0.3362024 +40 0 +41 -0.2462024 +42 -0.1159761 +43 0 +44 0.005045292 +45 -0.004505352 +46 0 +47 0.0263058 +48 0.01112426 +49 0 +50 0.003183727 +51 0.003179142 +52 0 +53 -0.01227684 +54 -0.0004732883 +55 0 +56 -0.02002863 +57 -0.007428691 +58 0 +59 -0.03217839 +60 -0.02867982 + + +Inner cycle number 1: +Max det_pot = 0.006966738 + +Inner cycle number 2: +Max det_pot = 0.001676906 + +Inner cycle number 3: +Max det_pot = 0.001519754 + +Inner cycle number 4: +Max det_pot = 0.001376467 + +Inner cycle number 5: +Max det_pot = 0.001245946 + +Inner cycle number 6: +Max det_pot = 0.001127189 + +Inner cycle number 7: +Max det_pot = 0.001019247 + +Inner cycle number 8: +Max det_pot = 0.0009212265 + +Inner cycle number 9: +Max det_pot = 0.0008322929 + +Inner cycle number 10: +Max det_pot = 0.0007516662 + +Inner cycle number 11: +Max det_pot = 0.000678622 + +Inner cycle number 12: +Max det_pot = 0.0006124896 + +Inner cycle number 13: +Max det_pot = 0.0005526496 + +Inner cycle number 14: +Max det_pot = 0.0004985316 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009816112 +1 -0.0009817513 +2 -0.0009890096 +3 -0.0009893734 +4 -0.0009428747 +5 -0.0009157356 +6 -0.0008698556 +7 -0.0007133446 +8 -0.0006187368 +9 -0.0004827267 +10 -8.109782e-05 +11 0.0001427557 +12 0.0004490247 +13 0.00111346 +14 0.001524872 +15 0.00209556 +16 0.003155856 +17 0.003936192 +18 0.005005531 +19 0.006835711 +20 0.0082917 +21 0.01020735 +22 0.01329416 +23 0.01554275 +24 0.01831716 +25 0.02243839 +26 0.02408788 +27 0.02574327 +28 0.02785727 +29 0.02218729 +30 0.0145682 +31 0.003915822 +32 -0.03123172 +33 -0.07218554 +34 -0.1236977 +35 -0.2922243 +36 -0.5829325 +37 -0.379452 +38 -0.1552235 +39 -0.1110375 +40 -0.06685155 +41 -0.02501313 +42 -0.01338322 +43 -0.001753321 +44 0.0009842418 +45 0.00271388 +46 0.004443517 +47 0.002249583 +48 0.001045481 +49 -0.0001586203 +50 -0.0007933198 +51 -0.002058175 +52 -0.00332303 +53 -0.002195239 +54 -0.003706324 +55 -0.00521741 +56 -0.004063412 +57 -0.006769719 +58 -0.009476026 +59 -0.008325496 +Maximum potential change = 0.001466311 +Maximum charge distribution change = 0.0009445576 + +Current early stop count is: 0 + +Starting outer iteration number: 290 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998795 +2 3.998664 +3 0 +4 3.999191 +5 3.998395 +6 0 +7 3.999577 +8 3.997637 +9 0 +10 4.000707 +11 3.995867 +12 0 +13 4.000884 +14 3.993973 +15 0 +16 4.000851 +17 3.991604 +18 0 +19 4.001369 +20 3.98758 +21 0 +22 4.003028 +23 3.980417 +24 0 +25 4.005492 +26 3.968927 +27 0 +28 4.009851 +29 3.943261 +30 0 +31 4.014031 +32 3.843133 +33 0 +34 4.008454 +35 3.090387 +36 0 +37 33.26937 +38 14.71913 +39 28.76169 +40 0 +41 14.05692 +42 28.5388 +43 0 +44 13.81138 +45 28.42997 +46 0 +47 13.78404 +48 28.41145 +49 0 +50 13.81308 +51 28.42219 +52 0 +53 13.82259 +54 28.42304 +55 0 +56 13.83631 +57 28.43281 +58 0 +59 13.84249 +60 28.45123 + +Charge difference profile (A^-1): +1 5.297015e-05 +2 0.0001347281 +3 0 +4 -0.0003341212 +5 0.0003899558 +6 0 +7 -0.0007291239 +8 0.001161196 +9 0 +10 -0.001850118 +11 0.002917558 +12 0 +13 -0.002035215 +14 0.004825751 +15 0 +16 -0.001993677 +17 0.007181047 +18 0 +19 -0.002520441 +20 0.01121815 +21 0 +22 -0.004170586 +23 0.01836829 +24 0 +25 -0.006643428 +26 0.02987131 +27 0 +28 -0.01099365 +29 0.05552353 +30 0 +31 -0.01518221 +32 0.1556659 +33 0 +34 -0.009596704 +35 0.9083982 +36 0 +37 -4.846799 +38 -0.9028241 +39 -0.3363051 +40 0 +41 -0.2465734 +42 -0.1162307 +43 0 +44 0.004917512 +45 -0.004576615 +46 0 +47 0.0263063 +48 0.01111778 +49 0 +50 0.003222169 +51 0.003195667 +52 0 +53 -0.01224441 +54 -0.0004657039 +55 0 +56 -0.02000547 +57 -0.007419999 +58 0 +59 -0.03214646 +60 -0.02866452 + + +Inner cycle number 1: +Max det_pot = 0.006948554 + +Inner cycle number 2: +Max det_pot = 0.001674468 + +Inner cycle number 3: +Max det_pot = 0.001517529 + +Inner cycle number 4: +Max det_pot = 0.001374439 + +Inner cycle number 5: +Max det_pot = 0.0012441 + +Inner cycle number 6: +Max det_pot = 0.00112551 + +Inner cycle number 7: +Max det_pot = 0.001017721 + +Inner cycle number 8: +Max det_pot = 0.000919842 + +Inner cycle number 9: +Max det_pot = 0.0008310373 + +Inner cycle number 10: +Max det_pot = 0.0007505283 + +Inner cycle number 11: +Max det_pot = 0.0006775915 + +Inner cycle number 12: +Max det_pot = 0.0006115569 + +Inner cycle number 13: +Max det_pot = 0.0005518058 + +Inner cycle number 14: +Max det_pot = 0.0004977687 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009813037 +1 -0.0009813631 +2 -0.0009884487 +3 -0.0009886417 +4 -0.0009418536 +5 -0.0009142056 +6 -0.0008677924 +7 -0.0007107331 +8 -0.0006153451 +9 -0.0004783625 +10 -7.572751e-05 +11 0.0001495191 +12 0.0004576556 +13 0.001124017 +14 0.001537941 +15 0.002112049 +16 0.003175632 +17 0.00395987 +18 0.005034543 +19 0.006869142 +20 0.008329184 +21 0.01025012 +22 0.01333892 +23 0.01558504 +24 0.01835504 +25 0.02246347 +26 0.02408611 +27 0.02570363 +28 0.02776712 +29 0.02202138 +30 0.01430083 +31 0.003543629 +32 -0.03173524 +33 -0.07286113 +34 -0.1245164 +35 -0.293226 +36 -0.58425 +37 -0.3804432 +38 -0.155902 +39 -0.1115378 +40 -0.06717363 +41 -0.02516381 +42 -0.01347938 +43 -0.001794946 +44 0.0009786883 +45 0.002717242 +46 0.004455796 +47 0.002259024 +48 0.001053753 +49 -0.000151519 +50 -0.0007929701 +51 -0.002059363 +52 -0.003325756 +53 -0.002202391 +54 -0.003715446 +55 -0.005228501 +56 -0.004078038 +57 -0.006787073 +58 -0.009496107 +59 -0.008349124 +Maximum potential change = 0.001464135 +Maximum charge distribution change = 0.0008703712 + +Current early stop count is: 0 + +Starting outer iteration number: 291 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998797 +2 3.998462 +3 0 +4 3.999193 +5 3.998134 +6 0 +7 3.999579 +8 3.997332 +9 0 +10 4.00071 +11 3.995592 +12 0 +13 4.000888 +14 3.993667 +15 0 +16 4.000857 +17 3.99122 +18 0 +19 4.00138 +20 3.987147 +21 0 +22 4.003048 +23 3.980023 +24 0 +25 4.005525 +26 3.968472 +27 0 +28 4.009891 +29 3.942705 +30 0 +31 4.014059 +32 3.842453 +33 0 +34 4.008447 +35 3.089586 +36 0 +37 33.26867 +38 14.71825 +39 28.76172 +40 0 +41 14.05727 +42 28.53904 +43 0 +44 13.81147 +45 28.43002 +46 0 +47 13.78401 +48 28.41145 +49 0 +50 13.81303 +51 28.42217 +52 0 +53 13.82257 +54 28.42303 +55 0 +56 13.8363 +57 28.4328 +58 0 +59 13.84249 +60 28.45122 + +Charge difference profile (A^-1): +1 5.151144e-05 +2 0.0003362447 +3 0 +4 -0.0003356751 +5 0.0006505905 +6 0 +7 -0.0007310741 +8 0.001466368 +9 0 +10 -0.001852951 +11 0.003192603 +12 0 +13 -0.002039261 +14 0.00513152 +15 0 +16 -0.002000035 +17 0.007565156 +18 0 +19 -0.002531712 +20 0.01165133 +21 0 +22 -0.004190981 +23 0.01876213 +24 0 +25 -0.006676125 +26 0.03032624 +27 0 +28 -0.01103415 +29 0.05607941 +30 0 +31 -0.01521101 +32 0.1563457 +33 0 +34 -0.009590277 +35 0.9091991 +36 0 +37 -4.846105 +38 -0.9019524 +39 -0.3363351 +40 0 +41 -0.2469272 +42 -0.1164714 +43 0 +44 0.00482756 +45 -0.004630489 +46 0 +47 0.02633433 +48 0.0111247 +49 0 +50 0.003267371 +51 0.003218562 +52 0 +53 -0.01222723 +54 -0.000455657 +55 0 +56 -0.02000357 +57 -0.007414377 +58 0 +59 -0.03214114 +60 -0.02865038 + + +Inner cycle number 1: +Max det_pot = 0.006931902 + +Inner cycle number 2: +Max det_pot = 0.0016719 + +Inner cycle number 3: +Max det_pot = 0.001515186 + +Inner cycle number 4: +Max det_pot = 0.001372303 + +Inner cycle number 5: +Max det_pot = 0.001242156 + +Inner cycle number 6: +Max det_pot = 0.001123742 + +Inner cycle number 7: +Max det_pot = 0.001016115 + +Inner cycle number 8: +Max det_pot = 0.000918384 + +Inner cycle number 9: +Max det_pot = 0.000829715 + +Inner cycle number 10: +Max det_pot = 0.00074933 + +Inner cycle number 11: +Max det_pot = 0.0006765063 + +Inner cycle number 12: +Max det_pot = 0.0006105747 + +Inner cycle number 13: +Max det_pot = 0.0005509173 + +Inner cycle number 14: +Max det_pot = 0.0004969654 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009808804 +1 -0.0009801713 +2 -0.0009878044 +3 -0.0009878297 +4 -0.0009397929 +5 -0.0009125679 +6 -0.0008656412 +7 -0.0007069054 +8 -0.0006118195 +9 -0.0004739196 +10 -6.925296e-05 +11 0.0001564249 +12 0.0004663704 +13 0.00113581 +14 0.001551194 +15 0.002128627 +16 0.003196954 +17 0.003983789 +18 0.005063597 +19 0.006904271 +20 0.008366891 +21 0.01029274 +22 0.01338506 +23 0.01562729 +24 0.01839243 +25 0.02248974 +26 0.02408364 +27 0.02566318 +28 0.02767807 +29 0.02185384 +30 0.01403311 +31 0.003172956 +32 -0.03224126 +33 -0.07353525 +34 -0.1253324 +35 -0.2942252 +36 -0.5855655 +37 -0.3814334 +38 -0.156581 +39 -0.1120386 +40 -0.06749618 +41 -0.02531494 +42 -0.01357586 +43 -0.001836779 +44 0.0009730319 +45 0.002720541 +46 0.00446805 +47 0.002268475 +48 0.001062043 +49 -0.0001443893 +50 -0.0007925923 +51 -0.002060536 +52 -0.003328479 +53 -0.00220953 +54 -0.003724565 +55 -0.0052396 +56 -0.004092659 +57 -0.006804425 +58 -0.00951619 +59 -0.008372726 +Maximum potential change = 0.001461843 +Maximum charge distribution change = 0.00096861 + +Current early stop count is: 0 + +Starting outer iteration number: 292 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998799 +2 3.998305 +3 0 +4 3.999195 +5 3.997931 +6 0 +7 3.999582 +8 3.997094 +9 0 +10 4.000713 +11 3.995378 +12 0 +13 4.000892 +14 3.993429 +15 0 +16 4.000864 +17 3.990921 +18 0 +19 4.001392 +20 3.986811 +21 0 +22 4.003069 +23 3.979718 +24 0 +25 4.005557 +26 3.968122 +27 0 +28 4.009932 +29 3.942275 +30 0 +31 4.014089 +32 3.841916 +33 0 +34 4.008442 +35 3.088911 +36 0 +37 33.26813 +38 14.71751 +39 28.76181 +40 0 +41 14.05764 +42 28.53929 +43 0 +44 13.81159 +45 28.43009 +46 0 +47 13.784 +48 28.41145 +49 0 +50 13.81299 +51 28.42215 +52 0 +53 13.82255 +54 28.42302 +55 0 +56 13.83629 +57 28.43279 +58 0 +59 13.84247 +60 28.4512 + +Charge difference profile (A^-1): +1 4.928109e-05 +2 0.0004936674 +3 0 +4 -0.0003378776 +5 0.0008539268 +6 0 +7 -0.0007336192 +8 0.001704282 +9 0 +10 -0.001856273 +11 0.003406963 +12 0 +13 -0.002043814 +14 0.00536967 +15 0 +16 -0.002006909 +17 0.007864019 +18 0 +19 -0.002543434 +20 0.01198767 +21 0 +22 -0.004211703 +23 0.01906645 +24 0 +25 -0.006709111 +26 0.0306766 +27 0 +28 -0.01107491 +29 0.05650946 +30 0 +31 -0.01524034 +32 0.156883 +33 0 +34 -0.009584944 +35 0.9098737 +36 0 +37 -4.845563 +38 -0.9012043 +39 -0.3364169 +40 0 +41 -0.2472889 +42 -0.1167208 +43 0 +44 0.004713061 +45 -0.004696728 +46 0 +47 0.02634949 +48 0.01112345 +49 0 +50 0.003311961 +51 0.003236979 +52 0 +53 -0.01219995 +54 -0.0004464245 +55 0 +56 -0.01998653 +57 -0.007405705 +58 0 +59 -0.03211898 +60 -0.02863432 + + +Inner cycle number 1: +Max det_pot = 0.006917134 + +Inner cycle number 2: +Max det_pot = 0.001669433 + +Inner cycle number 3: +Max det_pot = 0.001512935 + +Inner cycle number 4: +Max det_pot = 0.001370251 + +Inner cycle number 5: +Max det_pot = 0.001240288 + +Inner cycle number 6: +Max det_pot = 0.001122044 + +Inner cycle number 7: +Max det_pot = 0.001014572 + +Inner cycle number 8: +Max det_pot = 0.0009169839 + +Inner cycle number 9: +Max det_pot = 0.0008284452 + +Inner cycle number 10: +Max det_pot = 0.0007481793 + +Inner cycle number 11: +Max det_pot = 0.0006754642 + +Inner cycle number 12: +Max det_pot = 0.0006096315 + +Inner cycle number 13: +Max det_pot = 0.0005500641 + +Inner cycle number 14: +Max det_pot = 0.000496194 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009803141 +1 -0.0009784201 +2 -0.000987051 +3 -0.0009869157 +4 -0.0009370136 +5 -0.0009107907 +6 -0.0008633745 +7 -0.0007022375 +8 -0.0006081258 +9 -0.0004693703 +10 -6.201328e-05 +11 0.0001635031 +12 0.0004751999 +13 0.001148459 +14 0.001564661 +15 0.002145334 +16 0.003219348 +17 0.004007981 +18 0.005092743 +19 0.006940559 +20 0.008404847 +21 0.01033528 +22 0.01343205 +23 0.0156695 +24 0.01842938 +25 0.02251661 +26 0.02408055 +27 0.02562198 +28 0.02758938 +29 0.02168486 +30 0.01376503 +31 0.002802958 +32 -0.03274932 +33 -0.07420808 +34 -0.1261465 +35 -0.2952226 +36 -0.5868789 +37 -0.3824229 +38 -0.1572603 +39 -0.1125398 +40 -0.06781921 +41 -0.02546653 +42 -0.01367269 +43 -0.00187886 +44 0.0009672625 +45 0.002723761 +46 0.004480259 +47 0.002277928 +48 0.001070348 +49 -0.0001372333 +50 -0.0007921899 +51 -0.002061685 +52 -0.003331181 +53 -0.002216658 +54 -0.003733671 +55 -0.005250683 +56 -0.004107273 +57 -0.00682176 +58 -0.009536246 +59 -0.0083963 +Maximum potential change = 0.001459642 +Maximum charge distribution change = 0.0008312076 + +Current early stop count is: 0 + +Starting outer iteration number: 293 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998801 +2 3.998197 +3 0 +4 3.999197 +5 3.997791 +6 0 +7 3.999584 +8 3.99693 +9 0 +10 4.000716 +11 3.99523 +12 0 +13 4.000896 +14 3.993265 +15 0 +16 4.00087 +17 3.990715 +18 0 +19 4.001403 +20 3.98658 +21 0 +22 4.003088 +23 3.979512 +24 0 +25 4.005589 +26 3.967885 +27 0 +28 4.009972 +29 3.941981 +30 0 +31 4.014117 +32 3.841531 +33 0 +34 4.008436 +35 3.088373 +36 0 +37 33.26754 +38 14.71672 +39 28.76187 +40 0 +41 14.05799 +42 28.53954 +43 0 +44 13.8117 +45 28.43015 +46 0 +47 13.78398 +48 28.41145 +49 0 +50 13.81295 +51 28.42213 +52 0 +53 13.82252 +54 28.42301 +55 0 +56 13.83628 +57 28.43279 +58 0 +59 13.84246 +60 28.45119 + +Charge difference profile (A^-1): +1 4.750146e-05 +2 0.0006019649 +3 0 +4 -0.0003394198 +5 0.0009939953 +6 0 +7 -0.0007354101 +8 0.001868293 +9 0 +10 -0.001858819 +11 0.003554473 +12 0 +13 -0.002047545 +14 0.005533536 +15 0 +16 -0.00201286 +17 0.008069757 +18 0 +19 -0.002554132 +20 0.01221851 +21 0 +22 -0.004231357 +23 0.01927327 +24 0 +25 -0.006740938 +26 0.03091352 +27 0 +28 -0.01111444 +29 0.05680411 +30 0 +31 -0.01526857 +32 0.1572676 +33 0 +34 -0.009579046 +35 0.9104118 +36 0 +37 -4.844975 +38 -0.900419 +39 -0.3364804 +40 0 +41 -0.2476463 +42 -0.1169669 +43 0 +44 0.004604496 +45 -0.004760436 +46 0 +47 0.02636838 +48 0.0111237 +49 0 +50 0.0033515 +51 0.003255201 +52 0 +53 -0.01217441 +54 -0.0004377893 +55 0 +56 -0.01997733 +57 -0.007400397 +58 0 +59 -0.03210833 +60 -0.02862173 + + +Inner cycle number 1: +Max det_pot = 0.006904182 + +Inner cycle number 2: +Max det_pot = 0.001666943 + +Inner cycle number 3: +Max det_pot = 0.001510663 + +Inner cycle number 4: +Max det_pot = 0.001368181 + +Inner cycle number 5: +Max det_pot = 0.001238403 + +Inner cycle number 6: +Max det_pot = 0.00112033 + +Inner cycle number 7: +Max det_pot = 0.001013015 + +Inner cycle number 8: +Max det_pot = 0.0009155706 + +Inner cycle number 9: +Max det_pot = 0.0008271635 + +Inner cycle number 10: +Max det_pot = 0.0007470178 + +Inner cycle number 11: +Max det_pot = 0.0006744123 + +Inner cycle number 12: +Max det_pot = 0.0006086795 + +Inner cycle number 13: +Max det_pot = 0.000549203 + +Inner cycle number 14: +Max det_pot = 0.0004954154 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009795929 +1 -0.0009763353 +2 -0.000986179 +3 -0.0009858851 +4 -0.000933809 +5 -0.0009088633 +6 -0.0008609743 +7 -0.0006970725 +8 -0.0006042545 +9 -0.0004646957 +10 -5.431813e-05 +11 0.0001707616 +12 0.0004841645 +13 0.001161622 +14 0.001578349 +15 0.002162195 +16 0.003242381 +17 0.00403245 +18 0.005122014 +19 0.006977515 +20 0.008443047 +21 0.01037776 +22 0.01347946 +23 0.01571168 +24 0.01846594 +25 0.02254355 +26 0.02407685 +27 0.02558004 +28 0.02750043 +29 0.02151457 +30 0.01349654 +31 0.002432892 +32 -0.03325909 +33 -0.07487977 +34 -0.1269595 +35 -0.2962185 +36 -0.5881904 +37 -0.3834115 +38 -0.1579401 +39 -0.1130414 +40 -0.06814273 +41 -0.02561857 +42 -0.01376987 +43 -0.001921177 +44 0.0009613825 +45 0.002726906 +46 0.00449243 +47 0.002287386 +48 0.001078664 +49 -0.0001300578 +50 -0.0007917628 +51 -0.002062814 +52 -0.003333866 +53 -0.002223774 +54 -0.003742769 +55 -0.005261765 +56 -0.004121881 +57 -0.006839088 +58 -0.009556295 +59 -0.008419848 +Maximum potential change = 0.001457421 +Maximum charge distribution change = 0.0008725155 + +Current early stop count is: 0 + +Starting outer iteration number: 294 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998802 +2 3.998125 +3 0 +4 3.999198 +5 3.997698 +6 0 +7 3.999585 +8 3.996822 +9 0 +10 4.000718 +11 3.995133 +12 0 +13 4.000899 +14 3.993157 +15 0 +16 4.000875 +17 3.99058 +18 0 +19 4.001413 +20 3.98643 +21 0 +22 4.003108 +23 3.979379 +24 0 +25 4.005621 +26 3.967734 +27 0 +28 4.010011 +29 3.941791 +30 0 +31 4.014145 +32 3.841265 +33 0 +34 4.00843 +35 3.08794 +36 0 +37 33.26699 +38 14.71596 +39 28.76194 +40 0 +41 14.05835 +42 28.53978 +43 0 +44 13.8118 +45 28.43021 +46 0 +47 13.78395 +48 28.41144 +49 0 +50 13.8129 +51 28.42211 +52 0 +53 13.82249 +54 28.423 +55 0 +56 13.83625 +57 28.43278 +58 0 +59 13.84243 +60 28.45117 + +Charge difference profile (A^-1): +1 4.624902e-05 +2 0.000673749 +3 0 +4 -0.0003404333 +5 0.001086538 +6 0 +7 -0.0007366822 +8 0.001976471 +9 0 +10 -0.001860771 +11 0.003651777 +12 0 +13 -0.00205072 +14 0.005641346 +15 0 +16 -0.002018324 +17 0.008204516 +18 0 +19 -0.002564349 +20 0.01236888 +21 0 +22 -0.004250439 +23 0.01940605 +24 0 +25 -0.006772192 +26 0.03106413 +27 0 +28 -0.01115345 +29 0.0569939 +30 0 +31 -0.01529651 +32 0.1575337 +33 0 +34 -0.009573251 +35 0.910845 +36 0 +37 -4.844418 +38 -0.8996589 +39 -0.3365533 +40 0 +41 -0.2480023 +42 -0.1172131 +43 0 +44 0.004498766 +45 -0.004823472 +46 0 +47 0.02639539 +48 0.01112643 +49 0 +50 0.00340585 +51 0.003275954 +52 0 +53 -0.01214125 +54 -0.0004253603 +55 0 +56 -0.0199528 +57 -0.007389549 +58 0 +59 -0.03207965 +60 -0.02860327 + + +Inner cycle number 1: +Max det_pot = 0.006893014 + +Inner cycle number 2: +Max det_pot = 0.001664481 + +Inner cycle number 3: +Max det_pot = 0.001508416 + +Inner cycle number 4: +Max det_pot = 0.001366133 + +Inner cycle number 5: +Max det_pot = 0.001236539 + +Inner cycle number 6: +Max det_pot = 0.001118634 + +Inner cycle number 7: +Max det_pot = 0.001011475 + +Inner cycle number 8: +Max det_pot = 0.0009141729 + +Inner cycle number 9: +Max det_pot = 0.0008258961 + +Inner cycle number 10: +Max det_pot = 0.0007458692 + +Inner cycle number 11: +Max det_pot = 0.0006733721 + +Inner cycle number 12: +Max det_pot = 0.000607738 + +Inner cycle number 13: +Max det_pot = 0.0005483514 + +Inner cycle number 14: +Max det_pot = 0.0004946455 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009787179 +1 -0.000974069 +2 -0.0009851886 +3 -0.0009847341 +4 -0.00093038 +5 -0.0009067872 +6 -0.0008584363 +7 -0.0006916462 +8 -0.0006002096 +9 -0.0004598894 +10 -4.637915e-05 +11 0.0001781963 +12 0.0004932706 +13 0.001175061 +14 0.001592251 +15 0.002179219 +16 0.003265753 +17 0.004057183 +18 0.005151421 +19 0.007014799 +20 0.008481469 +21 0.0104202 +22 0.01352696 +23 0.0157538 +24 0.01850212 +25 0.02257019 +26 0.02407255 +27 0.02553737 +28 0.02741075 +29 0.02134306 +30 0.0132276 +31 0.002062234 +32 -0.03377033 +33 -0.07555048 +34 -0.1277719 +35 -0.2972134 +36 -0.5894999 +37 -0.3843992 +38 -0.1586202 +39 -0.1135434 +40 -0.06846672 +41 -0.02577107 +42 -0.0138674 +43 -0.001963726 +44 0.000955392 +45 0.002729983 +46 0.004504573 +47 0.00229685 +48 0.001087004 +49 -0.0001228416 +50 -0.0007913091 +51 -0.002063916 +52 -0.003336524 +53 -0.002230875 +54 -0.003751848 +55 -0.005272821 +56 -0.00413648 +57 -0.006856395 +58 -0.009576309 +59 -0.008443366 +Maximum potential change = 0.001455224 +Maximum charge distribution change = 0.0008445813 + +Current early stop count is: 0 + +Starting outer iteration number: 295 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998804 +2 3.998081 +3 0 +4 3.999199 +5 3.997641 +6 0 +7 3.999587 +8 3.996756 +9 0 +10 4.00072 +11 3.995074 +12 0 +13 4.000903 +14 3.993091 +15 0 +16 4.000882 +17 3.990498 +18 0 +19 4.001423 +20 3.986339 +21 0 +22 4.003127 +23 3.979301 +24 0 +25 4.005652 +26 3.967648 +27 0 +28 4.01005 +29 3.941678 +30 0 +31 4.014173 +32 3.841085 +33 0 +34 4.008426 +35 3.087584 +36 0 +37 33.26645 +38 14.71521 +39 28.76202 +40 0 +41 14.05871 +42 28.54003 +43 0 +44 13.81192 +45 28.43028 +46 0 +47 13.78393 +48 28.41145 +49 0 +50 13.81286 +51 28.4221 +52 0 +53 13.82246 +54 28.42299 +55 0 +56 13.83624 +57 28.43277 +58 0 +59 13.84241 +60 28.45116 + +Charge difference profile (A^-1): +1 4.424615e-05 +2 0.0007179375 +3 0 +4 -0.0003421204 +5 0.001143381 +6 0 +7 -0.0007385973 +8 0.002042898 +9 0 +10 -0.001863367 +11 0.003711344 +12 0 +13 -0.002054523 +14 0.00570718 +15 0 +16 -0.002024375 +17 0.008286613 +18 0 +19 -0.002575122 +20 0.01245952 +21 0 +22 -0.004270066 +23 0.01948357 +24 0 +25 -0.006803935 +26 0.03115042 +27 0 +28 -0.01119289 +29 0.05710718 +30 0 +31 -0.01532503 +32 0.1577134 +33 0 +34 -0.009568433 +35 0.9112007 +36 0 +37 -4.843877 +38 -0.8989136 +39 -0.3366303 +40 0 +41 -0.2483592 +42 -0.1174613 +43 0 +44 0.004381579 +45 -0.004891716 +46 0 +47 0.02641283 +48 0.01112398 +49 0 +50 0.003444621 +51 0.003291537 +52 0 +53 -0.01211358 +54 -0.0004175372 +55 0 +56 -0.01993764 +57 -0.007382975 +58 0 +59 -0.03206058 +60 -0.02858971 + + +Inner cycle number 1: +Max det_pot = 0.006883563 + +Inner cycle number 2: +Max det_pot = 0.001662035 + +Inner cycle number 3: +Max det_pot = 0.001506184 + +Inner cycle number 4: +Max det_pot = 0.001364099 + +Inner cycle number 5: +Max det_pot = 0.001234688 + +Inner cycle number 6: +Max det_pot = 0.001116951 + +Inner cycle number 7: +Max det_pot = 0.001009946 + +Inner cycle number 8: +Max det_pot = 0.000912785 + +Inner cycle number 9: +Max det_pot = 0.0008246374 + +Inner cycle number 10: +Max det_pot = 0.0007447286 + +Inner cycle number 11: +Max det_pot = 0.0006723392 + +Inner cycle number 12: +Max det_pot = 0.0006068032 + +Inner cycle number 13: +Max det_pot = 0.0005475058 + +Inner cycle number 14: +Max det_pot = 0.000493881 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009777063 +1 -0.0009717297 +2 -0.0009840868 +3 -0.0009834726 +4 -0.0009268686 +5 -0.0009045726 +6 -0.0008557704 +7 -0.0006861249 +8 -0.0005960043 +9 -0.0004549596 +10 -3.834623e-05 +11 0.0001857944 +12 0.0005025098 +13 0.001188611 +14 0.001606352 +15 0.002196397 +16 0.003289255 +17 0.004082155 +18 0.005180957 +19 0.007052173 +20 0.00852008 +21 0.0104626 +22 0.01357434 +23 0.01579583 +24 0.01853791 +25 0.02259627 +26 0.02406764 +27 0.02549396 +28 0.02732005 +29 0.02117036 +30 0.01295813 +31 0.001690631 +32 -0.03428285 +33 -0.07622037 +34 -0.1285841 +35 -0.2982073 +36 -0.5908074 +37 -0.3853862 +38 -0.1593007 +39 -0.1140459 +40 -0.06879119 +41 -0.02592403 +42 -0.01396528 +43 -0.002006524 +44 0.0009492871 +45 0.002732981 +46 0.004516674 +47 0.002306315 +48 0.001095353 +49 -0.0001156085 +50 -0.0007908326 +51 -0.002064998 +52 -0.003339163 +53 -0.002237966 +54 -0.003760917 +55 -0.005283869 +56 -0.004151073 +57 -0.006873689 +58 -0.009596305 +59 -0.008466858 +Maximum potential change = 0.001453042 +Maximum charge distribution change = 0.000828108 + +Current early stop count is: 0 + +Starting outer iteration number: 296 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998805 +2 3.998058 +3 0 +4 3.9992 +5 3.997612 +6 0 +7 3.999588 +8 3.996721 +9 0 +10 4.000722 +11 3.995043 +12 0 +13 4.000906 +14 3.993057 +15 0 +16 4.000887 +17 3.990456 +18 0 +19 4.001434 +20 3.986293 +21 0 +22 4.003146 +23 3.979265 +24 0 +25 4.005683 +26 3.967609 +27 0 +28 4.010089 +29 3.941622 +30 0 +31 4.014201 +32 3.84097 +33 0 +34 4.008421 +35 3.087286 +36 0 +37 33.26589 +38 14.71445 +39 28.76209 +40 0 +41 14.05906 +42 28.54028 +43 0 +44 13.81202 +45 28.43034 +46 0 +47 13.78391 +48 28.41144 +49 0 +50 13.8128 +51 28.42208 +52 0 +53 13.82243 +54 28.42297 +55 0 +56 13.83621 +57 28.43276 +58 0 +59 13.84238 +60 28.45114 + +Charge difference profile (A^-1): +1 4.2952e-05 +2 0.0007405975 +3 0 +4 -0.000343116 +5 0.001172856 +6 0 +7 -0.0007398425 +8 0.002077596 +9 0 +10 -0.001865271 +11 0.003742212 +12 0 +13 -0.00205765 +14 0.005741192 +15 0 +16 -0.002029801 +17 0.008328953 +18 0 +19 -0.00258529 +20 0.01250547 +21 0 +22 -0.004289053 +23 0.01951993 +24 0 +25 -0.006835025 +26 0.0311893 +27 0 +28 -0.01123173 +29 0.05716331 +30 0 +31 -0.01535311 +32 0.1578291 +33 0 +34 -0.009563478 +35 0.9114989 +36 0 +37 -4.84332 +38 -0.8981525 +39 -0.3366987 +40 0 +41 -0.2487126 +42 -0.1177059 +43 0 +44 0.004277415 +45 -0.004954127 +46 0 +47 0.02644143 +48 0.01112781 +49 0 +50 0.003499558 +51 0.003312729 +52 0 +53 -0.0120791 +54 -0.0004044558 +55 0 +56 -0.01991289 +57 -0.007372211 +58 0 +59 -0.03203108 +60 -0.0285718 + + +Inner cycle number 1: +Max det_pot = 0.006875633 + +Inner cycle number 2: +Max det_pot = 0.001659588 + +Inner cycle number 3: +Max det_pot = 0.001503951 + +Inner cycle number 4: +Max det_pot = 0.001362064 + +Inner cycle number 5: +Max det_pot = 0.001232835 + +Inner cycle number 6: +Max det_pot = 0.001115267 + +Inner cycle number 7: +Max det_pot = 0.001008416 + +Inner cycle number 8: +Max det_pot = 0.0009113965 + +Inner cycle number 9: +Max det_pot = 0.0008233783 + +Inner cycle number 10: +Max det_pot = 0.0007435876 + +Inner cycle number 11: +Max det_pot = 0.0006713059 + +Inner cycle number 12: +Max det_pot = 0.000605868 + +Inner cycle number 13: +Max det_pot = 0.0005466599 + +Inner cycle number 14: +Max det_pot = 0.0004931162 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009765713 +1 -0.0009693964 +2 -0.0009828838 +3 -0.0009821056 +4 -0.000923376 +5 -0.0009022338 +6 -0.0008529832 +7 -0.0006806256 +8 -0.0005916566 +9 -0.0004499107 +10 -3.03249e-05 +11 0.0001935393 +12 0.0005118769 +13 0.001202154 +14 0.001620631 +15 0.002213722 +16 0.003312741 +17 0.004107338 +18 0.005210617 +19 0.007089472 +20 0.008558843 +21 0.01050495 +22 0.01362144 +23 0.01583774 +24 0.01857332 +25 0.02262161 +26 0.02406208 +27 0.02544977 +28 0.02722811 +29 0.02099652 +30 0.01268806 +31 0.001317845 +32 -0.03479653 +33 -0.07688958 +34 -0.1293962 +35 -0.2992005 +36 -0.5921129 +37 -0.3863724 +38 -0.1599816 +39 -0.1145488 +40 -0.06911613 +41 -0.02607744 +42 -0.01406349 +43 -0.00204955 +44 0.000943072 +45 0.002735911 +46 0.00452875 +47 0.002315788 +48 0.001103727 +49 -0.000108334 +50 -0.0007903291 +51 -0.002066051 +52 -0.003341772 +53 -0.002245041 +54 -0.003769967 +55 -0.005294892 +56 -0.004165657 +57 -0.006890961 +58 -0.009616266 +59 -0.00849032 +Maximum potential change = 0.001450859 +Maximum charge distribution change = 0.0008456502 + +Current early stop count is: 0 + +Starting outer iteration number: 297 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998807 +2 3.998051 +3 0 +4 3.999202 +5 3.997603 +6 0 +7 3.99959 +8 3.99671 +9 0 +10 4.000725 +11 3.995033 +12 0 +13 4.00091 +14 3.993047 +15 0 +16 4.000893 +17 3.990443 +18 0 +19 4.001444 +20 3.986281 +21 0 +22 4.003166 +23 3.97926 +24 0 +25 4.005715 +26 3.967606 +27 0 +28 4.010128 +29 3.941609 +30 0 +31 4.01423 +32 3.840903 +33 0 +34 4.008417 +35 3.087031 +36 0 +37 33.26536 +38 14.71372 +39 28.76217 +40 0 +41 14.05941 +42 28.54052 +43 0 +44 13.81214 +45 28.43041 +46 0 +47 13.78389 +48 28.41144 +49 0 +50 13.81276 +51 28.42206 +52 0 +53 13.8224 +54 28.42296 +55 0 +56 13.83619 +57 28.43275 +58 0 +59 13.84235 +60 28.45112 + +Charge difference profile (A^-1): +1 4.114898e-05 +2 0.0007475109 +3 0 +4 -0.000344658 +5 0.00118207 +6 0 +7 -0.0007416577 +8 0.002088669 +9 0 +10 -0.001867736 +11 0.003751764 +12 0 +13 -0.002061358 +14 0.005751492 +15 0 +16 -0.002035844 +17 0.008341517 +18 0 +19 -0.002596105 +20 0.0125178 +21 0 +22 -0.004308666 +23 0.01952527 +24 0 +25 -0.006866725 +26 0.03119225 +27 0 +28 -0.01127118 +29 0.05717612 +30 0 +31 -0.01538196 +32 0.1578959 +33 0 +34 -0.009559569 +35 0.9117535 +36 0 +37 -4.842793 +38 -0.8974197 +39 -0.336777 +40 0 +41 -0.2490667 +42 -0.117953 +43 0 +44 0.004160137 +45 -0.005022921 +46 0 +47 0.02645859 +48 0.01112662 +49 0 +50 0.003542408 +51 0.003329607 +52 0 +53 -0.01204955 +54 -0.0003943378 +55 0 +56 -0.01989173 +57 -0.007363119 +58 0 +59 -0.03200579 +60 -0.02855498 + + +Inner cycle number 1: +Max det_pot = 0.006869157 + +Inner cycle number 2: +Max det_pot = 0.001657168 + +Inner cycle number 3: +Max det_pot = 0.001501743 + +Inner cycle number 4: +Max det_pot = 0.001360051 + +Inner cycle number 5: +Max det_pot = 0.001231004 + +Inner cycle number 6: +Max det_pot = 0.001113601 + +Inner cycle number 7: +Max det_pot = 0.001006903 + +Inner cycle number 8: +Max det_pot = 0.0009100235 + +Inner cycle number 9: +Max det_pot = 0.0008221331 + +Inner cycle number 10: +Max det_pot = 0.0007424593 + +Inner cycle number 11: +Max det_pot = 0.0006702842 + +Inner cycle number 12: +Max det_pot = 0.0006049433 + +Inner cycle number 13: +Max det_pot = 0.0005458234 + +Inner cycle number 14: +Max det_pot = 0.0004923599 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.000975336 +1 -0.0009671209 +2 -0.0009815929 +3 -0.0009806488 +4 -0.0009199699 +5 -0.0008997884 +6 -0.0008500922 +7 -0.0006752277 +8 -0.0005871877 +9 -0.0004447584 +10 -2.238616e-05 +11 0.0002014109 +12 0.0005213552 +13 0.001215611 +14 0.001635064 +15 0.002231173 +16 0.00333611 +17 0.004132701 +18 0.005240378 +19 0.007126582 +20 0.008597719 +21 0.01054725 +22 0.01366816 +23 0.01587947 +24 0.01860831 +25 0.0226461 +26 0.02405586 +27 0.02540478 +28 0.02713478 +29 0.02082153 +30 0.01241733 +31 0.0009437135 +32 -0.03531126 +33 -0.07755824 +34 -0.1302084 +35 -0.300193 +36 -0.5934166 +37 -0.3873578 +38 -0.1606628 +39 -0.1150522 +40 -0.06944154 +41 -0.0262313 +42 -0.01416206 +43 -0.002092826 +44 0.0009367416 +45 0.002738762 +46 0.004540783 +47 0.002325263 +48 0.001112113 +49 -0.0001010373 +50 -0.0007898019 +51 -0.002067081 +52 -0.003344361 +53 -0.002252104 +54 -0.003779001 +55 -0.005305897 +56 -0.004180232 +57 -0.006908217 +58 -0.009636201 +59 -0.008513753 +Maximum potential change = 0.001448701 +Maximum charge distribution change = 0.000814301 + +Current early stop count is: 0 + +Starting outer iteration number: 298 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998809 +2 3.998058 +3 0 +4 3.999203 +5 3.997611 +6 0 +7 3.999592 +8 3.996719 +9 0 +10 4.000727 +11 3.995042 +12 0 +13 4.000913 +14 3.993058 +15 0 +16 4.000899 +17 3.990456 +18 0 +19 4.001455 +20 3.986297 +21 0 +22 4.003185 +23 3.979281 +24 0 +25 4.005747 +26 3.967634 +27 0 +28 4.010168 +29 3.941632 +30 0 +31 4.014259 +32 3.840876 +33 0 +34 4.008413 +35 3.086814 +36 0 +37 33.26483 +38 14.71298 +39 28.76224 +40 0 +41 14.05977 +42 28.54077 +43 0 +44 13.81225 +45 28.43048 +46 0 +47 13.78386 +48 28.41144 +49 0 +50 13.81271 +51 28.42204 +52 0 +53 13.82237 +54 28.42295 +55 0 +56 13.83617 +57 28.43274 +58 0 +59 13.84233 +60 28.45111 + +Charge difference profile (A^-1): +1 3.94675e-05 +2 0.0007403598 +3 0 +4 -0.0003461013 +5 0.001173436 +6 0 +7 -0.0007433935 +8 0.002079127 +9 0 +10 -0.001870129 +11 0.003742631 +12 0 +13 -0.002064998 +14 0.005741103 +15 0 +16 -0.002041845 +17 0.008328392 +18 0 +19 -0.002606898 +20 0.01250128 +21 0 +22 -0.004328256 +23 0.01950396 +24 0 +25 -0.006898375 +26 0.03116464 +27 0 +28 -0.01131058 +29 0.0571527 +30 0 +31 -0.01541087 +32 0.1579223 +33 0 +34 -0.009555978 +35 0.9119712 +36 0 +37 -4.842261 +38 -0.8966777 +39 -0.3368487 +40 0 +41 -0.2494193 +42 -0.1181986 +43 0 +44 0.004049188 +45 -0.005088722 +46 0 +47 0.02648255 +48 0.01112783 +49 0 +50 0.003588913 +51 0.003347801 +52 0 +53 -0.01202101 +54 -0.0003844069 +55 0 +56 -0.01987171 +57 -0.007353879 +58 0 +59 -0.03197944 +60 -0.02853943 + + +Inner cycle number 1: +Max det_pot = 0.006863973 + +Inner cycle number 2: +Max det_pot = 0.001654753 + +Inner cycle number 3: +Max det_pot = 0.00149954 + +Inner cycle number 4: +Max det_pot = 0.001358044 + +Inner cycle number 5: +Max det_pot = 0.001229176 + +Inner cycle number 6: +Max det_pot = 0.00111194 + +Inner cycle number 7: +Max det_pot = 0.001005394 + +Inner cycle number 8: +Max det_pot = 0.0009086536 + +Inner cycle number 9: +Max det_pot = 0.0008208909 + +Inner cycle number 10: +Max det_pot = 0.0007413336 + +Inner cycle number 11: +Max det_pot = 0.0006692648 + +Inner cycle number 12: +Max det_pot = 0.0006040207 + +Inner cycle number 13: +Max det_pot = 0.0005449889 + +Inner cycle number 14: +Max det_pot = 0.0004916055 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009740213 +1 -0.0009649479 +2 -0.000980229 +3 -0.0009791155 +4 -0.0009167067 +5 -0.000897256 +6 -0.0008471129 +7 -0.0006699961 +8 -0.0005826206 +9 -0.0004395164 +10 -1.458877e-05 +11 0.0002093878 +12 0.0005309299 +13 0.001228917 +14 0.001649627 +15 0.002248734 +16 0.003359282 +17 0.004158209 +18 0.005270223 +19 0.007163412 +20 0.008636666 +21 0.01058947 +22 0.01371441 +23 0.01592101 +24 0.01864288 +25 0.02266964 +26 0.02404893 +27 0.02535895 +28 0.02703997 +29 0.0206454 +30 0.01214587 +31 0.0005681168 +32 -0.03582699 +33 -0.07822646 +34 -0.1310208 +35 -0.301185 +36 -0.5947182 +37 -0.3883424 +38 -0.1613444 +39 -0.1155559 +40 -0.06976742 +41 -0.02638562 +42 -0.01426098 +43 -0.00213634 +44 0.0009302982 +45 0.002741541 +46 0.004552784 +47 0.002334743 +48 0.001120516 +49 -9.371156e-05 +50 -0.0007892498 +51 -0.00206809 +52 -0.003346929 +53 -0.002259155 +54 -0.00378802 +55 -0.005316886 +56 -0.0041948 +57 -0.006925453 +58 -0.009656106 +59 -0.008537159 +Maximum potential change = 0.001446547 +Maximum charge distribution change = 0.0008244488 + +Current early stop count is: 0 + +Starting outer iteration number: 299 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998811 +2 3.998078 +3 0 +4 3.999205 +5 3.997636 +6 0 +7 3.999594 +8 3.996748 +9 0 +10 4.00073 +11 3.995068 +12 0 +13 4.000917 +14 3.993087 +15 0 +16 4.000905 +17 3.990493 +18 0 +19 4.001466 +20 3.98634 +21 0 +22 4.003205 +23 3.979326 +24 0 +25 4.005779 +26 3.967689 +27 0 +28 4.010207 +29 3.941689 +30 0 +31 4.014289 +32 3.840887 +33 0 +34 4.00841 +35 3.086629 +36 0 +37 33.26431 +38 14.71225 +39 28.76231 +40 0 +41 14.06012 +42 28.54101 +43 0 +44 13.81237 +45 28.43055 +46 0 +47 13.78385 +48 28.41144 +49 0 +50 13.81266 +51 28.42202 +52 0 +53 13.82233 +54 28.42294 +55 0 +56 13.83615 +57 28.43273 +58 0 +59 13.8423 +60 28.45109 + +Charge difference profile (A^-1): +1 3.766929e-05 +2 0.0007201433 +3 0 +4 -0.00034774 +5 0.001148448 +6 0 +7 -0.0007453683 +8 0.002050809 +9 0 +10 -0.001872753 +11 0.0037165 +12 0 +13 -0.002068898 +14 0.005711925 +15 0 +16 -0.002048171 +17 0.008291939 +18 0 +19 -0.002618065 +20 0.01245879 +21 0 +22 -0.004348203 +23 0.01945873 +24 0 +25 -0.006930378 +26 0.03110976 +27 0 +28 -0.01135036 +29 0.05709601 +30 0 +31 -0.01544028 +32 0.1579115 +33 0 +34 -0.009553104 +35 0.9121556 +36 0 +37 -4.841735 +38 -0.8959488 +39 -0.3369257 +40 0 +41 -0.2497742 +42 -0.1184449 +43 0 +44 0.003931956 +45 -0.005157054 +46 0 +47 0.02650158 +48 0.01112857 +49 0 +50 0.003637564 +51 0.003366538 +52 0 +53 -0.01198685 +54 -0.0003711109 +55 0 +56 -0.01984747 +57 -0.007343377 +58 0 +59 -0.03195457 +60 -0.02852183 + + +Inner cycle number 1: +Max det_pot = 0.006859998 + +Inner cycle number 2: +Max det_pot = 0.001652351 + +Inner cycle number 3: +Max det_pot = 0.001497348 + +Inner cycle number 4: +Max det_pot = 0.001356046 + +Inner cycle number 5: +Max det_pot = 0.001227358 + +Inner cycle number 6: +Max det_pot = 0.001110287 + +Inner cycle number 7: +Max det_pot = 0.001003892 + +Inner cycle number 8: +Max det_pot = 0.0009072909 + +Inner cycle number 9: +Max det_pot = 0.0008196552 + +Inner cycle number 10: +Max det_pot = 0.0007402139 + +Inner cycle number 11: +Max det_pot = 0.0006682508 + +Inner cycle number 12: +Max det_pot = 0.0006031031 + +Inner cycle number 13: +Max det_pot = 0.0005441589 + +Inner cycle number 14: +Max det_pot = 0.0004908551 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009726515 +1 -0.0009629167 +2 -0.0009788087 +3 -0.0009775226 +4 -0.0009136346 +5 -0.000894658 +6 -0.0008440651 +7 -0.000664986 +8 -0.0005779799 +9 -0.0004342026 +10 -6.982487e-06 +11 0.0002174468 +12 0.0005405821 +13 0.001242016 +14 0.001664292 +15 0.002266381 +16 0.003382188 +17 0.004183827 +18 0.005300125 +19 0.007199885 +20 0.008675643 +21 0.01063159 +22 0.01376013 +23 0.01596229 +24 0.01867699 +25 0.02269215 +26 0.02404126 +27 0.02531226 +28 0.02694357 +29 0.02046812 +30 0.01187361 +31 0.0001909543 +32 -0.03634366 +33 -0.07889436 +34 -0.1318336 +35 -0.3021765 +36 -0.596018 +37 -0.3893262 +38 -0.1620265 +39 -0.1160601 +40 -0.07009378 +41 -0.02654039 +42 -0.01436025 +43 -0.002180102 +44 0.0009237396 +45 0.002744243 +46 0.004564746 +47 0.002344227 +48 0.001128936 +49 -8.635449e-05 +50 -0.0007886726 +51 -0.002069071 +52 -0.003349469 +53 -0.00226619 +54 -0.003797021 +55 -0.005327852 +56 -0.004209359 +57 -0.006942672 +58 -0.009675984 +59 -0.008560536 +Maximum potential change = 0.001444405 +Maximum charge distribution change = 0.0008098431 + +Current early stop count is: 0 + +Starting outer iteration number: 300 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998813 +2 3.99811 +3 0 +4 3.999207 +5 3.997676 +6 0 +7 3.999596 +8 3.996793 +9 0 +10 4.000733 +11 3.99511 +12 0 +13 4.000921 +14 3.993133 +15 0 +16 4.000912 +17 3.99055 +18 0 +19 4.001478 +20 3.986406 +21 0 +22 4.003226 +23 3.979393 +24 0 +25 4.005811 +26 3.967769 +27 0 +28 4.010247 +29 3.941775 +30 0 +31 4.014318 +32 3.84093 +33 0 +34 4.008408 +35 3.086475 +36 0 +37 33.26378 +38 14.71152 +39 28.76239 +40 0 +41 14.06047 +42 28.54126 +43 0 +44 13.81249 +45 28.43062 +46 0 +47 13.78383 +48 28.41144 +49 0 +50 13.81262 +51 28.42201 +52 0 +53 13.82231 +54 28.42293 +55 0 +56 13.83613 +57 28.43272 +58 0 +59 13.84228 +60 28.45108 + +Charge difference profile (A^-1): +1 3.580092e-05 +2 0.0006884604 +3 0 +4 -0.0003495054 +5 0.001108943 +6 0 +7 -0.0007475003 +8 0.002005759 +9 0 +10 -0.001875543 +11 0.003675176 +12 0 +13 -0.002072977 +14 0.005665945 +15 0 +16 -0.002054713 +17 0.008234697 +18 0 +19 -0.002629485 +20 0.01239296 +21 0 +22 -0.004368403 +23 0.01939189 +24 0 +25 -0.00696261 +26 0.03103012 +27 0 +28 -0.01139036 +29 0.05701017 +30 0 +31 -0.01547001 +32 0.1578682 +33 0 +34 -0.009550753 +35 0.9123101 +36 0 +37 -4.841215 +38 -0.8952221 +39 -0.3370006 +40 0 +41 -0.2501259 +42 -0.1186914 +43 0 +44 0.003811763 +45 -0.005227407 +46 0 +47 0.02651768 +48 0.01112664 +49 0 +50 0.003677146 +51 0.00338201 +52 0 +53 -0.01195873 +54 -0.000361516 +55 0 +56 -0.0198279 +57 -0.007334861 +58 0 +59 -0.03193097 +60 -0.02850575 + + +Inner cycle number 1: +Max det_pot = 0.006857126 + +Inner cycle number 2: +Max det_pot = 0.001649961 + +Inner cycle number 3: +Max det_pot = 0.001495167 + +Inner cycle number 4: +Max det_pot = 0.001354059 + +Inner cycle number 5: +Max det_pot = 0.00122555 + +Inner cycle number 6: +Max det_pot = 0.001108642 + +Inner cycle number 7: +Max det_pot = 0.001002399 + +Inner cycle number 8: +Max det_pot = 0.0009059355 + +Inner cycle number 9: +Max det_pot = 0.0008184261 + +Inner cycle number 10: +Max det_pot = 0.0007391001 + +Inner cycle number 11: +Max det_pot = 0.0006672423 + +Inner cycle number 12: +Max det_pot = 0.0006021903 + +Inner cycle number 13: +Max det_pot = 0.0005433333 + +Inner cycle number 14: +Max det_pot = 0.0004901086 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009712507 +1 -0.0009610585 +2 -0.0009773493 +3 -0.0009758874 +4 -0.0009107924 +5 -0.0008920165 +6 -0.000840969 +7 -0.0006602422 +8 -0.0005732909 +9 -0.0004288358 +10 3.9216e-07 +11 0.0002255641 +12 0.0005502919 +13 0.001254865 +14 0.001679032 +15 0.00228409 +16 0.003404772 +17 0.00420952 +18 0.005330058 +19 0.007235937 +20 0.008714607 +21 0.01067358 +22 0.01380524 +23 0.01600329 +24 0.01871062 +25 0.02271356 +26 0.02403281 +27 0.02526465 +28 0.0268455 +29 0.02028967 +30 0.01160049 +31 -0.0001878497 +32 -0.03686125 +33 -0.07956205 +34 -0.1326468 +35 -0.3031675 +36 -0.5973158 +37 -0.3903092 +38 -0.1627088 +39 -0.1165647 +40 -0.07042061 +41 -0.02669561 +42 -0.01445986 +43 -0.002224115 +44 0.0009170644 +45 0.002746865 +46 0.004576665 +47 0.002353713 +48 0.001137367 +49 -7.897914e-05 +50 -0.0007880724 +51 -0.002070031 +52 -0.00335199 +53 -0.002273213 +54 -0.003806008 +55 -0.005338803 +56 -0.00422391 +57 -0.006959874 +58 -0.009695838 +59 -0.008583884 +Maximum potential change = 0.001442273 +Maximum charge distribution change = 0.0008074175 + +Current early stop count is: 0 + +Starting outer iteration number: 301 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998814 +2 3.998154 +3 0 +4 3.999208 +5 3.99773 +6 0 +7 3.999598 +8 3.996855 +9 0 +10 4.000736 +11 3.995166 +12 0 +13 4.000926 +14 3.993196 +15 0 +16 4.000919 +17 3.990628 +18 0 +19 4.001489 +20 3.986495 +21 0 +22 4.003246 +23 3.979481 +24 0 +25 4.005843 +26 3.967873 +27 0 +28 4.010288 +29 3.94189 +30 0 +31 4.014348 +32 3.841007 +33 0 +34 4.008406 +35 3.08635 +36 0 +37 33.26328 +38 14.7108 +39 28.76247 +40 0 +41 14.06082 +42 28.54151 +43 0 +44 13.81261 +45 28.43069 +46 0 +47 13.78381 +48 28.41144 +49 0 +50 13.81258 +51 28.42199 +52 0 +53 13.82228 +54 28.42292 +55 0 +56 13.83611 +57 28.43271 +58 0 +59 13.84225 +60 28.45106 + +Charge difference profile (A^-1): +1 3.400108e-05 +2 0.0006449853 +3 0 +4 -0.000351287 +5 0.001054697 +6 0 +7 -0.0007496924 +8 0.001943819 +9 0 +10 -0.001878394 +11 0.003618522 +12 0 +13 -0.002077141 +14 0.005603048 +15 0 +16 -0.002061401 +17 0.008156562 +18 0 +19 -0.002641101 +20 0.01230385 +21 0 +22 -0.004388794 +23 0.01930356 +24 0 +25 -0.006995021 +26 0.03092603 +27 0 +28 -0.01143055 +29 0.05689493 +30 0 +31 -0.01550003 +32 0.157792 +33 0 +34 -0.009548863 +35 0.9124349 +36 0 +37 -4.840714 +38 -0.8945034 +39 -0.3370773 +40 0 +41 -0.2504764 +42 -0.1189371 +43 0 +44 0.003695393 +45 -0.005296452 +46 0 +47 0.02653701 +48 0.01112692 +49 0 +50 0.00372165 +51 0.003399387 +52 0 +53 -0.01192996 +54 -0.0003506518 +55 0 +56 -0.01980537 +57 -0.007324616 +58 0 +59 -0.031904 +60 -0.02848915 + + +Inner cycle number 1: +Max det_pot = 0.00685528 + +Inner cycle number 2: +Max det_pot = 0.001647593 + +Inner cycle number 3: +Max det_pot = 0.001493006 + +Inner cycle number 4: +Max det_pot = 0.00135209 + +Inner cycle number 5: +Max det_pot = 0.001223757 + +Inner cycle number 6: +Max det_pot = 0.001107013 + +Inner cycle number 7: +Max det_pot = 0.001000919 + +Inner cycle number 8: +Max det_pot = 0.0009045923 + +Inner cycle number 9: +Max det_pot = 0.0008172081 + +Inner cycle number 10: +Max det_pot = 0.0007379964 + +Inner cycle number 11: +Max det_pot = 0.0006662428 + +Inner cycle number 12: +Max det_pot = 0.0006012858 + +Inner cycle number 13: +Max det_pot = 0.0005425152 + +Inner cycle number 14: +Max det_pot = 0.000489369 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009698431 +1 -0.0009594062 +2 -0.0009758693 +3 -0.0009742278 +4 -0.0009082194 +5 -0.0008893548 +6 -0.0008378457 +7 -0.0006558095 +8 -0.0005685799 +9 -0.0004234354 +10 7.494626e-06 +11 0.0002337148 +12 0.0005600385 +13 0.001267418 +14 0.001693818 +15 0.002301837 +16 0.003426979 +17 0.00423525 +18 0.005359993 +19 0.007271506 +20 0.008753517 +21 0.01071543 +22 0.01384971 +23 0.01604396 +24 0.01874373 +25 0.0227338 +26 0.02402354 +27 0.02521609 +28 0.02674571 +29 0.02011002 +30 0.01132644 +31 -0.0005683697 +32 -0.03737975 +33 -0.08022962 +34 -0.1334605 +35 -0.3041582 +36 -0.5986117 +37 -0.3912914 +38 -0.1633916 +39 -0.1170697 +40 -0.0707479 +41 -0.02685129 +42 -0.01455983 +43 -0.002268372 +44 0.0009102733 +45 0.00274941 +46 0.004588546 +47 0.002363202 +48 0.001145813 +49 -7.157736e-05 +50 -0.0007874478 +51 -0.002070969 +52 -0.00335449 +53 -0.002280223 +54 -0.003814978 +55 -0.005349734 +56 -0.004238453 +57 -0.006977057 +58 -0.009715661 +59 -0.008607205 +Maximum potential change = 0.001440162 +Maximum charge distribution change = 0.0007986021 + +Current early stop count is: 0 + +Starting outer iteration number: 302 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998816 +2 3.998207 +3 0 +4 3.99921 +5 3.997797 +6 0 +7 3.999601 +8 3.996931 +9 0 +10 4.000739 +11 3.995236 +12 0 +13 4.00093 +14 3.993273 +15 0 +16 4.000926 +17 3.990725 +18 0 +19 4.001501 +20 3.986604 +21 0 +22 4.003267 +23 3.979589 +24 0 +25 4.005876 +26 3.967999 +27 0 +28 4.010328 +29 3.942031 +30 0 +31 4.014379 +32 3.841112 +33 0 +34 4.008405 +35 3.086252 +36 0 +37 33.26279 +38 14.71009 +39 28.76254 +40 0 +41 14.06118 +42 28.54175 +43 0 +44 13.81273 +45 28.43076 +46 0 +47 13.78379 +48 28.41144 +49 0 +50 13.81254 +51 28.42197 +52 0 +53 13.82225 +54 28.42291 +55 0 +56 13.83609 +57 28.4327 +58 0 +59 13.84223 +60 28.45104 + +Charge difference profile (A^-1): +1 3.206167e-05 +2 0.0005914236 +3 0 +4 -0.0003532888 +5 0.0009877268 +6 0 +7 -0.0007521433 +8 0.001867193 +9 0 +10 -0.001881512 +11 0.003548454 +12 0 +13 -0.002081592 +14 0.005525373 +15 0 +16 -0.002068423 +17 0.008060251 +18 0 +19 -0.002653097 +20 0.01219421 +21 0 +22 -0.004409568 +23 0.01919612 +24 0 +25 -0.007027794 +26 0.03079986 +27 0 +28 -0.01147111 +29 0.05675398 +30 0 +31 -0.01553048 +32 0.157687 +33 0 +34 -0.009547573 +35 0.9125331 +36 0 +37 -4.840222 +38 -0.8937915 +39 -0.3371552 +40 0 +41 -0.2508279 +42 -0.1191841 +43 0 +44 0.003573365 +45 -0.005367958 +46 0 +47 0.02655405 +48 0.0111254 +49 0 +50 0.003760278 +51 0.003413846 +52 0 +53 -0.01190329 +54 -0.0003403335 +55 0 +56 -0.01978533 +57 -0.007315753 +58 0 +59 -0.03187962 +60 -0.02847241 + + +Inner cycle number 1: +Max det_pot = 0.006854394 + +Inner cycle number 2: +Max det_pot = 0.00164524 + +Inner cycle number 3: +Max det_pot = 0.00149086 + +Inner cycle number 4: +Max det_pot = 0.001350134 + +Inner cycle number 5: +Max det_pot = 0.001221977 + +Inner cycle number 6: +Max det_pot = 0.001105394 + +Inner cycle number 7: +Max det_pot = 0.0009994482 + +Inner cycle number 8: +Max det_pot = 0.0009032579 + +Inner cycle number 9: +Max det_pot = 0.000815998 + +Inner cycle number 10: +Max det_pot = 0.0007369 + +Inner cycle number 11: +Max det_pot = 0.0006652499 + +Inner cycle number 12: +Max det_pot = 0.0006003873 + +Inner cycle number 13: +Max det_pot = 0.0005417024 + +Inner cycle number 14: +Max det_pot = 0.0004886342 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009684539 +1 -0.000957984 +2 -0.0009743875 +3 -0.0009725633 +4 -0.0009059445 +5 -0.0008866962 +6 -0.0008347179 +7 -0.0006517214 +8 -0.0005638731 +9 -0.000418023 +10 1.429403e-05 +11 0.0002418741 +12 0.0005697992 +13 0.001279641 +14 0.001708621 +15 0.002319593 +16 0.003448767 +17 0.004260981 +18 0.0053899 +19 0.007306544 +20 0.00879233 +21 0.0107571 +22 0.01389346 +23 0.01608426 +24 0.01877631 +25 0.02275284 +26 0.02401342 +27 0.02516653 +28 0.02664414 +29 0.01992914 +30 0.01105141 +31 -0.0009506599 +32 -0.03789915 +33 -0.08089715 +34 -0.1342748 +35 -0.3051486 +36 -0.5999058 +37 -0.3922729 +38 -0.1640747 +39 -0.1175752 +40 -0.07107566 +41 -0.02700742 +42 -0.01466015 +43 -0.002312883 +44 0.0009033644 +45 0.002751875 +46 0.004600386 +47 0.002372694 +48 0.001154268 +49 -6.415814e-05 +50 -0.0007868009 +51 -0.002071887 +52 -0.003356973 +53 -0.002287219 +54 -0.003823934 +55 -0.005360648 +56 -0.004252987 +57 -0.006994223 +58 -0.009735458 +59 -0.008630496 +Maximum potential change = 0.001438063 +Maximum charge distribution change = 0.0007909675 + +Current early stop count is: 0 + +Starting outer iteration number: 303 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998818 +2 3.998269 +3 0 +4 3.999213 +5 3.997875 +6 0 +7 3.999603 +8 3.997021 +9 0 +10 4.000742 +11 3.995318 +12 0 +13 4.000935 +14 3.993364 +15 0 +16 4.000933 +17 3.990837 +18 0 +19 4.001514 +20 3.986732 +21 0 +22 4.003288 +23 3.979713 +24 0 +25 4.005909 +26 3.968145 +27 0 +28 4.010369 +29 3.942195 +30 0 +31 4.01441 +32 3.841243 +33 0 +34 4.008404 +35 3.086178 +36 0 +37 33.26226 +38 14.70936 +39 28.76261 +40 0 +41 14.06152 +42 28.542 +43 0 +44 13.81285 +45 28.43083 +46 0 +47 13.78378 +48 28.41145 +49 0 +50 13.8125 +51 28.42196 +52 0 +53 13.82222 +54 28.4229 +55 0 +56 13.83607 +57 28.4327 +58 0 +59 13.8422 +60 28.45103 + +Charge difference profile (A^-1): +1 3.004242e-05 +2 0.0005295277 +3 0 +4 -0.0003554504 +5 0.0009100499 +6 0 +7 -0.0007547908 +8 0.001777988 +9 0 +10 -0.00188484 +11 0.003466821 +12 0 +13 -0.002086267 +14 0.00543497 +15 0 +16 -0.002075716 +17 0.007948255 +18 0 +19 -0.002665406 +20 0.01206644 +21 0 +22 -0.004430663 +23 0.01907161 +24 0 +25 -0.007060862 +26 0.03065346 +27 0 +28 -0.01151195 +29 0.05658998 +30 0 +31 -0.01556128 +32 0.1575556 +33 0 +34 -0.009546788 +35 0.912607 +36 0 +37 -4.839691 +38 -0.8930601 +39 -0.3372223 +40 0 +41 -0.2511764 +42 -0.1194287 +43 0 +44 0.003455052 +45 -0.005437279 +46 0 +47 0.02657178 +48 0.01112422 +49 0 +50 0.003801901 +51 0.003430256 +52 0 +53 -0.01187354 +54 -0.0003302371 +55 0 +56 -0.019766 +57 -0.00730727 +58 0 +59 -0.03185734 +60 -0.028457 + + +Inner cycle number 1: +Max det_pot = 0.006854393 + +Inner cycle number 2: +Max det_pot = 0.00164287 + +Inner cycle number 3: +Max det_pot = 0.001488698 + +Inner cycle number 4: +Max det_pot = 0.001348164 + +Inner cycle number 5: +Max det_pot = 0.001220184 + +Inner cycle number 6: +Max det_pot = 0.001103764 + +Inner cycle number 7: +Max det_pot = 0.0009979677 + +Inner cycle number 8: +Max det_pot = 0.0009019143 + +Inner cycle number 9: +Max det_pot = 0.0008147797 + +Inner cycle number 10: +Max det_pot = 0.000735796 + +Inner cycle number 11: +Max det_pot = 0.0006642503 + +Inner cycle number 12: +Max det_pot = 0.0005994826 + +Inner cycle number 13: +Max det_pot = 0.0005408842 + +Inner cycle number 14: +Max det_pot = 0.0004878945 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009671068 +1 -0.0009568094 +2 -0.0009729223 +3 -0.0009709129 +4 -0.0009039883 +5 -0.0008840636 +6 -0.0008316079 +7 -0.0006480026 +8 -0.000559196 +9 -0.0004126198 +10 2.076729e-05 +11 0.0002500177 +12 0.000579552 +13 0.001291509 +14 0.001723412 +15 0.002337332 +16 0.003470105 +17 0.004286679 +18 0.005419748 +19 0.007341012 +20 0.008831007 +21 0.01079856 +22 0.01393649 +23 0.01612415 +24 0.0188083 +25 0.02277062 +26 0.0240024 +27 0.02511595 +28 0.02654074 +29 0.01974701 +30 0.01077534 +31 -0.001334763 +32 -0.03841946 +33 -0.08156474 +34 -0.1350897 +35 -0.3061386 +36 -0.6011979 +37 -0.3932537 +38 -0.1647581 +39 -0.118081 +40 -0.07140389 +41 -0.02716401 +42 -0.01476082 +43 -0.002357641 +44 0.000896339 +45 0.002754262 +46 0.004612185 +47 0.002382189 +48 0.001162736 +49 -5.671648e-05 +50 -0.0007861302 +51 -0.002072781 +52 -0.003359433 +53 -0.002294203 +54 -0.003832875 +55 -0.005371547 +56 -0.004267513 +57 -0.007011373 +58 -0.009755233 +59 -0.00865376 +Maximum potential change = 0.001435951 +Maximum charge distribution change = 0.0008127175 + +Current early stop count is: 0 + +Starting outer iteration number: 304 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998821 +2 3.998337 +3 0 +4 3.999215 +5 3.997961 +6 0 +7 3.999606 +8 3.997121 +9 0 +10 4.000746 +11 3.99541 +12 0 +13 4.00094 +14 3.993465 +15 0 +16 4.000941 +17 3.990963 +18 0 +19 4.001527 +20 3.986878 +21 0 +22 4.003309 +23 3.979855 +24 0 +25 4.005943 +26 3.968314 +27 0 +28 4.01041 +29 3.942384 +30 0 +31 4.014441 +32 3.841404 +33 0 +34 4.008404 +35 3.08613 +36 0 +37 33.26173 +38 14.70864 +39 28.76268 +40 0 +41 14.06187 +42 28.54224 +43 0 +44 13.81297 +45 28.4309 +46 0 +47 13.78376 +48 28.41145 +49 0 +50 13.81246 +51 28.42194 +52 0 +53 13.82219 +54 28.42289 +55 0 +56 13.83604 +57 28.43269 +58 0 +59 13.84218 +60 28.45101 + +Charge difference profile (A^-1): +1 2.780358e-05 +2 0.0004613748 +3 0 +4 -0.0003579206 +5 0.000823744 +6 0 +7 -0.0007577881 +8 0.001677844 +9 0 +10 -0.001888528 +11 0.003374852 +12 0 +13 -0.002091324 +14 0.005333273 +15 0 +16 -0.002083441 +17 0.007822196 +18 0 +19 -0.002678197 +20 0.011921 +21 0 +22 -0.004452246 +23 0.01892985 +24 0 +25 -0.007094401 +26 0.03048468 +27 0 +28 -0.01155325 +29 0.05640125 +30 0 +31 -0.0155926 +32 0.1573942 +33 0 +34 -0.009546669 +35 0.9126544 +36 0 +37 -4.839165 +38 -0.8923362 +39 -0.3372906 +40 0 +41 -0.2515245 +42 -0.119673 +43 0 +44 0.003334278 +45 -0.005508185 +46 0 +47 0.0265882 +48 0.01112351 +49 0 +50 0.003845056 +51 0.003446872 +52 0 +53 -0.01184199 +54 -0.0003184156 +55 0 +56 -0.01974315 +57 -0.007297393 +58 0 +59 -0.03183343 +60 -0.02844025 + + +Inner cycle number 1: +Max det_pot = 0.006855241 + +Inner cycle number 2: +Max det_pot = 0.001640513 + +Inner cycle number 3: +Max det_pot = 0.001486547 + +Inner cycle number 4: +Max det_pot = 0.001346205 + +Inner cycle number 5: +Max det_pot = 0.001218401 + +Inner cycle number 6: +Max det_pot = 0.001102143 + +Inner cycle number 7: +Max det_pot = 0.0009964951 + +Inner cycle number 8: +Max det_pot = 0.0009005779 + +Inner cycle number 9: +Max det_pot = 0.0008135679 + +Inner cycle number 10: +Max det_pot = 0.000734698 + +Inner cycle number 11: +Max det_pot = 0.000663256 + +Inner cycle number 12: +Max det_pot = 0.0005985828 + +Inner cycle number 13: +Max det_pot = 0.0005400703 + +Inner cycle number 14: +Max det_pot = 0.0004871587 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009658244 +1 -0.0009558913 +2 -0.0009714915 +3 -0.0009692956 +4 -0.0009023631 +5 -0.000881479 +6 -0.0008285384 +7 -0.0006446714 +8 -0.0005545732 +9 -0.0004072476 +10 2.689591e-05 +11 0.0002581219 +12 0.0005892738 +13 0.001303002 +14 0.001738165 +15 0.002355027 +16 0.003490966 +17 0.004312308 +18 0.005449506 +19 0.007374875 +20 0.008869508 +21 0.01083978 +22 0.01397873 +23 0.01616359 +24 0.01883969 +25 0.02278709 +26 0.02399045 +27 0.02506429 +28 0.02643547 +29 0.01956359 +30 0.01049816 +31 -0.00172074 +32 -0.0389407 +33 -0.08223247 +34 -0.1359053 +35 -0.3071284 +36 -0.6024882 +37 -0.3942336 +38 -0.165442 +39 -0.1185873 +40 -0.07173258 +41 -0.02732104 +42 -0.01486185 +43 -0.00240265 +44 0.0008891956 +45 0.002756569 +46 0.004623942 +47 0.002391687 +48 0.001171218 +49 -4.925071e-05 +50 -0.0007854357 +51 -0.002073652 +52 -0.003361868 +53 -0.002301173 +54 -0.003841799 +55 -0.005382426 +56 -0.004282031 +57 -0.007028506 +58 -0.009774981 +59 -0.008676996 +Maximum potential change = 0.001433849 +Maximum charge distribution change = 0.0008042752 + +Current early stop count is: 0 + +Starting outer iteration number: 305 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998823 +2 3.998416 +3 0 +4 3.999218 +5 3.998067 +6 0 +7 3.999609 +8 3.99725 +9 0 +10 4.00075 +11 3.995532 +12 0 +13 4.000945 +14 3.993599 +15 0 +16 4.000949 +17 3.991128 +18 0 +19 4.00154 +20 3.987082 +21 0 +22 4.003331 +23 3.980058 +24 0 +25 4.005977 +26 3.968571 +27 0 +28 4.010452 +29 3.94266 +30 0 +31 4.014473 +32 3.84168 +33 0 +34 4.008404 +35 3.086183 +36 0 +37 33.26122 +38 14.70792 +39 28.76275 +40 0 +41 14.06222 +42 28.54249 +43 0 +44 13.81309 +45 28.43097 +46 0 +47 13.78374 +48 28.41145 +49 0 +50 13.81242 +51 28.42193 +52 0 +53 13.82216 +54 28.42288 +55 0 +56 13.83602 +57 28.43268 +58 0 +59 13.84216 +60 28.45099 + +Charge difference profile (A^-1): +1 2.543322e-05 +2 0.0003823521 +3 0 +4 -0.0003606066 +5 0.0007179998 +6 0 +7 -0.0007610499 +8 0.001548193 +9 0 +10 -0.001892483 +11 0.003253032 +12 0 +13 -0.002096665 +14 0.005199531 +15 0 +16 -0.00209152 +17 0.007656434 +18 0 +19 -0.002691386 +20 0.0117171 +21 0 +22 -0.00447424 +23 0.01872727 +24 0 +25 -0.007128321 +26 0.03022755 +27 0 +28 -0.01159502 +29 0.05612456 +30 0 +31 -0.01562443 +32 0.1571183 +33 0 +34 -0.009547141 +35 0.9126019 +36 0 +37 -4.838646 +38 -0.891614 +39 -0.3373574 +40 0 +41 -0.2518721 +42 -0.1199176 +43 0 +44 0.003212928 +45 -0.005579366 +46 0 +47 0.02660458 +48 0.01112211 +49 0 +50 0.003885451 +51 0.003462187 +52 0 +53 -0.01181222 +54 -0.0003073139 +55 0 +56 -0.0197225 +57 -0.007288617 +58 0 +59 -0.03181039 +60 -0.02842341 + + +Inner cycle number 1: +Max det_pot = 0.006857171 + +Inner cycle number 2: +Max det_pot = 0.001638171 + +Inner cycle number 3: +Max det_pot = 0.001484411 + +Inner cycle number 4: +Max det_pot = 0.001344258 + +Inner cycle number 5: +Max det_pot = 0.001216629 + +Inner cycle number 6: +Max det_pot = 0.001100532 + +Inner cycle number 7: +Max det_pot = 0.0009950321 + +Inner cycle number 8: +Max det_pot = 0.0008992503 + +Inner cycle number 9: +Max det_pot = 0.0008123641 + +Inner cycle number 10: +Max det_pot = 0.0007336073 + +Inner cycle number 11: +Max det_pot = 0.0006622683 + +Inner cycle number 12: +Max det_pot = 0.000597689 + +Inner cycle number 13: +Max det_pot = 0.0005392619 + +Inner cycle number 14: +Max det_pot = 0.0004864278 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009646306 +1 -0.0009552609 +2 -0.0009701144 +3 -0.0009677332 +4 -0.0009011302 +5 -0.0008789689 +6 -0.0008255375 +7 -0.0006418286 +8 -0.0005500371 +9 -0.0004019346 +10 3.257506e-05 +11 0.0002661546 +12 0.0005989354 +13 0.001314007 +14 0.001752844 +15 0.002372641 +16 0.003511214 +17 0.004337823 +18 0.005479128 +19 0.007407915 +20 0.008907776 +21 0.01088071 +22 0.01401996 +23 0.01620253 +24 0.01887041 +25 0.0228019 +26 0.02397748 +27 0.0250115 +28 0.02632799 +29 0.01937881 +30 0.01021979 +31 -0.002109023 +32 -0.03946291 +33 -0.08290043 +34 -0.1367221 +35 -0.3081182 +36 -0.6037766 +37 -0.3952128 +38 -0.1661261 +39 -0.1190939 +40 -0.07206173 +41 -0.02747853 +42 -0.01496322 +43 -0.00244791 +44 0.000881934 +45 0.002758796 +46 0.004635657 +47 0.002401186 +48 0.001179711 +49 -4.176496e-05 +50 -0.0007847183 +51 -0.002074501 +52 -0.003364283 +53 -0.002308129 +54 -0.003850708 +55 -0.005393288 +56 -0.00429654 +57 -0.007045623 +58 -0.009794705 +59 -0.008700203 +Maximum potential change = 0.001431762 +Maximum charge distribution change = 0.0008024991 + +Current early stop count is: 0 + +Starting outer iteration number: 306 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998827 +2 3.999401 +3 0 +4 3.999223 +5 3.999665 +6 0 +7 3.999617 +8 3.999537 +9 0 +10 4.000756 +11 3.997802 +12 0 +13 4.000953 +14 3.996047 +15 0 +16 4.000962 +17 3.994158 +18 0 +19 4.001559 +20 3.991354 +21 0 +22 4.003359 +23 3.984442 +24 0 +25 4.006016 +26 3.974779 +27 0 +28 4.010507 +29 3.948989 +30 0 +31 4.014519 +32 3.849725 +33 0 +34 4.008414 +35 3.092972 +36 0 +37 33.26091 +38 14.70739 +39 28.76289 +40 0 +41 14.06258 +42 28.54274 +43 0 +44 13.81326 +45 28.43106 +46 0 +47 13.78374 +48 28.41146 +49 0 +50 13.81242 +51 28.42193 +52 0 +53 13.82214 +54 28.42287 +55 0 +56 13.83603 +57 28.43268 +58 0 +59 13.84214 +60 28.45098 + +Charge difference profile (A^-1): +1 2.14195e-05 +2 -0.0006027123 +3 0 +4 -0.0003658578 +5 -0.0008801691 +6 0 +7 -0.000768157 +8 -0.0007386465 +9 0 +10 -0.001898919 +11 0.0009827603 +12 0 +13 -0.00210502 +14 0.002751985 +15 0 +16 -0.002105206 +17 0.004626838 +18 0 +19 -0.002710602 +20 0.007445016 +21 0 +22 -0.004501676 +23 0.01434334 +24 0 +25 -0.007167952 +26 0.0240194 +27 0 +28 -0.01165005 +29 0.04979548 +30 0 +31 -0.01567058 +32 0.1490732 +33 0 +34 -0.009557206 +35 0.905813 +36 0 +37 -4.838342 +38 -0.891085 +39 -0.3375019 +40 0 +41 -0.2522299 +42 -0.1201719 +43 0 +44 0.003036431 +45 -0.005674293 +46 0 +47 0.02660644 +48 0.01110992 +49 0 +50 0.003879001 +51 0.003458938 +52 0 +53 -0.01178805 +54 -0.0003026437 +55 0 +56 -0.01972724 +57 -0.007289539 +58 0 +59 -0.03179047 +60 -0.02840908 + + +Inner cycle number 1: +Max det_pot = 0.006885941 + +Inner cycle number 2: +Max det_pot = 0.00163609 + +Inner cycle number 3: +Max det_pot = 0.001482513 + +Inner cycle number 4: +Max det_pot = 0.001342529 + +Inner cycle number 5: +Max det_pot = 0.001215056 + +Inner cycle number 6: +Max det_pot = 0.001099102 + +Inner cycle number 7: +Max det_pot = 0.0009937341 + +Inner cycle number 8: +Max det_pot = 0.0008980726 + +Inner cycle number 9: +Max det_pot = 0.0008112965 + +Inner cycle number 10: +Max det_pot = 0.0007326401 + +Inner cycle number 11: +Max det_pot = 0.0006613928 + +Inner cycle number 12: +Max det_pot = 0.0005968968 + +Inner cycle number 13: +Max det_pot = 0.0005385454 + +Inner cycle number 14: +Max det_pot = 0.0004857802 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009641156 +1 -0.0009588834 +2 -0.0009692332 +3 -0.0009667554 +4 -0.0009067969 +5 -0.0008772425 +6 -0.0008233749 +7 -0.0006488824 +8 -0.0005465717 +9 -0.0003974635 +10 2.84309e-05 +11 0.0002731273 +12 0.0006076984 +13 0.001314429 +14 0.001766362 +15 0.002389141 +16 0.003518345 +17 0.004361855 +18 0.005507172 +19 0.007422368 +20 0.00894392 +21 0.01091984 +22 0.01404191 +23 0.01623895 +24 0.01889837 +25 0.02278903 +26 0.0239608 +27 0.02495532 +28 0.02619175 +29 0.01919008 +30 0.00993738 +31 -0.002534154 +32 -0.0399889 +33 -0.0835718 +34 -0.1375778 +35 -0.3091321 +36 -0.6050633 +37 -0.3961914 +38 -0.1668107 +39 -0.119601 +40 -0.07239136 +41 -0.02763647 +42 -0.01506499 +43 -0.002493497 +44 0.0008745374 +45 0.002760924 +46 0.00464731 +47 0.002410681 +48 0.001188178 +49 -3.432429e-05 +50 -0.0007839908 +51 -0.002075337 +52 -0.003366683 +53 -0.002315075 +54 -0.003859622 +55 -0.005404169 +56 -0.004311048 +57 -0.007062729 +58 -0.009814409 +59 -0.008723383 +Maximum potential change = 0.001429909 +Maximum charge distribution change = 0.008938931 + +Current early stop count is: 0 + +Starting outer iteration number: 307 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99883 +2 3.998584 +3 0 +4 3.999227 +5 3.998312 +6 0 +7 3.999622 +8 3.997576 +9 0 +10 4.000764 +11 3.995846 +12 0 +13 4.000963 +14 3.993941 +15 0 +16 4.000973 +17 3.991555 +18 0 +19 4.001576 +20 3.987646 +21 0 +22 4.003387 +23 3.980631 +24 0 +25 4.006057 +26 3.969347 +27 0 +28 4.010551 +29 3.943469 +30 0 +31 4.014553 +32 3.842577 +33 0 +34 4.008422 +35 3.08658 +36 0 +37 33.26021 +38 14.7065 +39 28.76289 +40 0 +41 14.06291 +42 28.54298 +43 0 +44 13.81334 +45 28.43111 +46 0 +47 13.78371 +48 28.41145 +49 0 +50 13.81234 +51 28.4219 +52 0 +53 13.8221 +54 28.42286 +55 0 +56 13.83599 +57 28.43266 +58 0 +59 13.84211 +60 28.45096 + +Charge difference profile (A^-1): +1 1.788617e-05 +2 0.0002143583 +3 0 +4 -0.000370332 +5 0.0004724572 +6 0 +7 -0.000773173 +8 0.001222907 +9 0 +10 -0.001906775 +11 0.002939316 +12 0 +13 -0.002114298 +14 0.004857447 +15 0 +16 -0.002115761 +17 0.00723023 +18 0 +19 -0.002727532 +20 0.01115232 +21 0 +22 -0.004529572 +23 0.01815361 +24 0 +25 -0.007209115 +26 0.02945145 +27 0 +28 -0.01169351 +29 0.05531614 +30 0 +31 -0.0157045 +32 0.1562214 +33 0 +34 -0.009565081 +35 0.9122049 +36 0 +37 -4.837639 +38 -0.8901956 +39 -0.3374965 +40 0 +41 -0.2525657 +42 -0.1204075 +43 0 +44 0.00296241 +45 -0.005725254 +46 0 +47 0.02663505 +48 0.0111168 +49 0 +50 0.003957857 +51 0.003490208 +52 0 +53 -0.01175429 +54 -0.0002881661 +55 0 +56 -0.01969001 +57 -0.007273175 +58 0 +59 -0.031766 +60 -0.02839319 + + +Inner cycle number 1: +Max det_pot = 0.006881177 + +Inner cycle number 2: +Max det_pot = 0.001633614 + +Inner cycle number 3: +Max det_pot = 0.001480253 + +Inner cycle number 4: +Max det_pot = 0.00134047 + +Inner cycle number 5: +Max det_pot = 0.001213181 + +Inner cycle number 6: +Max det_pot = 0.001097398 + +Inner cycle number 7: +Max det_pot = 0.0009921854 + +Inner cycle number 8: +Max det_pot = 0.000896667 + +Inner cycle number 9: +Max det_pot = 0.0008100217 + +Inner cycle number 10: +Max det_pot = 0.0007314849 + +Inner cycle number 11: +Max det_pot = 0.0006603465 + +Inner cycle number 12: +Max det_pot = 0.0005959499 + +Inner cycle number 13: +Max det_pot = 0.0005376888 + +Inner cycle number 14: +Max det_pot = 0.0004850058 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009634137 +1 -0.0009581894 +2 -0.0009682172 +3 -0.0009656157 +4 -0.0009053494 +5 -0.000875276 +6 -0.000820962 +7 -0.0006456542 +8 -0.0005427368 +9 -0.0003927477 +10 3.454092e-05 +11 0.0002804834 +12 0.0006167314 +13 0.001325897 +14 0.001780299 +15 0.002405985 +16 0.003539129 +17 0.004386391 +18 0.005535681 +19 0.007456165 +20 0.008980722 +21 0.01095929 +22 0.01408356 +23 0.01627577 +24 0.01892653 +25 0.02280391 +26 0.02394434 +27 0.02489894 +28 0.02608338 +29 0.01900102 +30 0.009654995 +31 -0.002922481 +32 -0.0405152 +33 -0.08424216 +34 -0.1383921 +35 -0.310119 +36 -0.606348 +37 -0.397169 +38 -0.1674956 +39 -0.1201085 +40 -0.07272143 +41 -0.02779486 +42 -0.01516706 +43 -0.002539261 +44 0.0008670376 +45 0.002762989 +46 0.00465894 +47 0.002420183 +48 0.00119669 +49 -2.680263e-05 +50 -0.0007832281 +51 -0.002076142 +52 -0.003369055 +53 -0.002322006 +54 -0.003868506 +55 -0.005415006 +56 -0.004325542 +57 -0.007079814 +58 -0.009834086 +59 -0.008746536 +Maximum potential change = 0.0014277 +Maximum charge distribution change = 0.007942403 + +Current early stop count is: 0 + +Starting outer iteration number: 308 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998833 +2 3.998487 +3 0 +4 3.999231 +5 3.998155 +6 0 +7 3.999625 +8 3.99735 +9 0 +10 4.000769 +11 3.995621 +12 0 +13 4.000969 +14 3.9937 +15 0 +16 4.000981 +17 3.991259 +18 0 +19 4.00159 +20 3.987229 +21 0 +22 4.00341 +23 3.980207 +24 0 +25 4.006092 +26 3.968746 +27 0 +28 4.010592 +29 3.942852 +30 0 +31 4.014584 +32 3.841733 +33 0 +34 4.008424 +35 3.085656 +36 0 +37 33.25967 +38 14.70575 +39 28.76294 +40 0 +41 14.06326 +42 28.54322 +43 0 +44 13.81345 +45 28.43118 +46 0 +47 13.78369 +48 28.41145 +49 0 +50 13.8123 +51 28.42188 +52 0 +53 13.82207 +54 28.42285 +55 0 +56 13.83597 +57 28.43265 +58 0 +59 13.84209 +60 28.45095 + +Charge difference profile (A^-1): +1 1.516648e-05 +2 0.0003113492 +3 0 +4 -0.0003734771 +5 0.0006298759 +6 0 +7 -0.0007768353 +8 0.001448541 +9 0 +10 -0.001911465 +11 0.003164112 +12 0 +13 -0.002120363 +14 0.005098479 +15 0 +16 -0.002124323 +17 0.007525716 +18 0 +19 -0.002741314 +20 0.01156934 +21 0 +22 -0.004552467 +23 0.01857738 +24 0 +25 -0.007243838 +26 0.03005289 +27 0 +28 -0.01173509 +29 0.05593251 +30 0 +31 -0.01573605 +32 0.1570652 +33 0 +34 -0.00956642 +35 0.9131285 +36 0 +37 -4.8371 +38 -0.889453 +39 -0.3375491 +40 0 +41 -0.2529093 +42 -0.12065 +43 0 +44 0.002848408 +45 -0.005793793 +46 0 +47 0.02665302 +48 0.0111167 +49 0 +50 0.004005254 +51 0.003508146 +52 0 +53 -0.01172324 +54 -0.0002762156 +55 0 +56 -0.01966636 +57 -0.007262914 +58 0 +59 -0.03174274 +60 -0.02837649 + + +Inner cycle number 1: +Max det_pot = 0.00688045 + +Inner cycle number 2: +Max det_pot = 0.001631271 + +Inner cycle number 3: +Max det_pot = 0.001478115 + +Inner cycle number 4: +Max det_pot = 0.001338522 + +Inner cycle number 5: +Max det_pot = 0.001211408 + +Inner cycle number 6: +Max det_pot = 0.001095786 + +Inner cycle number 7: +Max det_pot = 0.0009907215 + +Inner cycle number 8: +Max det_pot = 0.0008953386 + +Inner cycle number 9: +Max det_pot = 0.0008088172 + +Inner cycle number 10: +Max det_pot = 0.0007303934 + +Inner cycle number 11: +Max det_pot = 0.0006593582 + +Inner cycle number 12: +Max det_pot = 0.0005950555 + +Inner cycle number 13: +Max det_pot = 0.0005368799 + +Inner cycle number 14: +Max det_pot = 0.0004842745 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009627148 +1 -0.000957417 +2 -0.0009672065 +3 -0.0009644751 +4 -0.0009037973 +5 -0.0008733034 +6 -0.0008185396 +7 -0.0006423037 +8 -0.0005388714 +9 -0.0003880172 +10 4.077489e-05 +11 0.000287881 +12 0.0006257861 +13 0.001337502 +14 0.001794279 +15 0.002422851 +16 0.003560062 +17 0.004410956 +18 0.005564196 +19 0.007490076 +20 0.009017496 +21 0.0109986 +22 0.01412509 +23 0.01631229 +24 0.01895424 +25 0.02281829 +26 0.02392719 +27 0.02484164 +28 0.02597409 +29 0.01881093 +30 0.009371684 +31 -0.00331157 +32 -0.041042 +33 -0.08491251 +34 -0.1392057 +35 -0.3111048 +36 -0.6076309 +37 -0.3981459 +38 -0.1681808 +39 -0.1206164 +40 -0.07305196 +41 -0.0279537 +42 -0.01526949 +43 -0.002585273 +44 0.0008594193 +45 0.002764974 +46 0.004670529 +47 0.002429689 +48 0.001205216 +49 -1.925626e-05 +50 -0.0007824417 +51 -0.002076923 +52 -0.003371405 +53 -0.002328922 +54 -0.003877373 +55 -0.005425823 +56 -0.004340027 +57 -0.007096883 +58 -0.009853739 +59 -0.00876966 +Maximum potential change = 0.001425611 +Maximum charge distribution change = 0.0010262 + +Current early stop count is: 0 + +Starting outer iteration number: 309 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998836 +2 3.998455 +3 0 +4 3.999233 +5 3.998115 +6 0 +7 3.999628 +8 3.997304 +9 0 +10 4.000772 +11 3.995577 +12 0 +13 4.000974 +14 3.993654 +15 0 +16 4.000989 +17 3.991207 +18 0 +19 4.001602 +20 3.987169 +21 0 +22 4.003431 +23 3.980154 +24 0 +25 4.006125 +26 3.968683 +27 0 +28 4.010632 +29 3.942779 +30 0 +31 4.014614 +32 3.841596 +33 0 +34 4.008423 +35 3.085344 +36 0 +37 33.25919 +38 14.70505 +39 28.76301 +40 0 +41 14.0636 +42 28.54346 +43 0 +44 13.81357 +45 28.43125 +46 0 +47 13.78368 +48 28.41145 +49 0 +50 13.81225 +51 28.42186 +52 0 +53 13.82204 +54 28.42283 +55 0 +56 13.83595 +57 28.43264 +58 0 +59 13.84207 +60 28.45093 + +Charge difference profile (A^-1): +1 1.2701e-05 +2 0.000343299 +3 0 +4 -0.0003761702 +5 0.0006697216 +6 0 +7 -0.0007799397 +8 0.001494755 +9 0 +10 -0.001915323 +11 0.003208018 +12 0 +13 -0.002125544 +14 0.005144873 +15 0 +16 -0.002132063 +17 0.007578352 +18 0 +19 -0.002754011 +20 0.01162939 +21 0 +22 -0.004573929 +23 0.01863059 +24 0 +25 -0.007276778 +26 0.03011522 +27 0 +28 -0.0117752 +29 0.05600548 +30 0 +31 -0.01576595 +32 0.1572022 +33 0 +34 -0.009565664 +35 0.9134411 +36 0 +37 -4.836623 +38 -0.8887532 +39 -0.3376185 +40 0 +41 -0.2532555 +42 -0.1208946 +43 0 +44 0.002730002 +45 -0.005864525 +46 0 +47 0.02667044 +48 0.01111555 +49 0 +50 0.004052028 +51 0.003525533 +52 0 +53 -0.01169226 +54 -0.0002643694 +55 0 +56 -0.01964477 +57 -0.007252828 +58 0 +59 -0.0317215 +60 -0.02836034 + + +Inner cycle number 1: +Max det_pot = 0.006880237 + +Inner cycle number 2: +Max det_pot = 0.001628977 + +Inner cycle number 3: +Max det_pot = 0.001476023 + +Inner cycle number 4: +Max det_pot = 0.001336615 + +Inner cycle number 5: +Max det_pot = 0.001209673 + +Inner cycle number 6: +Max det_pot = 0.001094208 + +Inner cycle number 7: +Max det_pot = 0.0009892888 + +Inner cycle number 8: +Max det_pot = 0.0008940384 + +Inner cycle number 9: +Max det_pot = 0.0008076383 + +Inner cycle number 10: +Max det_pot = 0.0007293253 + +Inner cycle number 11: +Max det_pot = 0.0006583911 + +Inner cycle number 12: +Max det_pot = 0.0005941803 + +Inner cycle number 13: +Max det_pot = 0.0005360883 + +Inner cycle number 14: +Max det_pot = 0.0004835588 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009620063 +1 -0.0009565411 +2 -0.0009661922 +3 -0.0009633263 +4 -0.0009021392 +5 -0.0008713173 +6 -0.0008161016 +7 -0.0006388637 +8 -0.0005349729 +9 -0.0003832655 +10 4.70924e-05 +11 0.0002953214 +12 0.0006348694 +13 0.001349201 +14 0.001808304 +15 0.002439747 +16 0.003581082 +17 0.00443555 +18 0.005592721 +19 0.007523968 +20 0.009054231 +21 0.01103776 +22 0.01416638 +23 0.01634848 +24 0.01898148 +25 0.02283193 +26 0.02390929 +27 0.0247834 +28 0.02586364 +29 0.01861981 +30 0.009087432 +31 -0.003701757 +32 -0.0415693 +33 -0.08558286 +34 -0.140019 +35 -0.3120898 +36 -0.6089119 +37 -0.399122 +38 -0.1688663 +39 -0.1211246 +40 -0.07338294 +41 -0.02811299 +42 -0.01537226 +43 -0.002631531 +44 0.0008516818 +45 0.002766879 +46 0.004682077 +47 0.002439196 +48 0.001213757 +49 -1.168173e-05 +50 -0.0007816311 +51 -0.002077681 +52 -0.003373731 +53 -0.002335825 +54 -0.003886224 +55 -0.005436623 +56 -0.004354504 +57 -0.007113936 +58 -0.009873369 +59 -0.008792755 +Maximum potential change = 0.001423566 +Maximum charge distribution change = 0.0007775694 + +Current early stop count is: 0 + +Starting outer iteration number: 310 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998838 +2 3.998467 +3 0 +4 3.999236 +5 3.99815 +6 0 +7 3.999631 +8 3.997366 +9 0 +10 4.000776 +11 3.995637 +12 0 +13 4.000979 +14 3.993722 +15 0 +16 4.000997 +17 3.991304 +18 0 +19 4.001615 +20 3.987316 +21 0 +22 4.003452 +23 3.980308 +24 0 +25 4.006158 +26 3.968911 +27 0 +28 4.010672 +29 3.943019 +30 0 +31 4.014644 +32 3.841856 +33 0 +34 4.008422 +35 3.085371 +36 0 +37 33.25867 +38 14.70433 +39 28.76307 +40 0 +41 14.06394 +42 28.54371 +43 0 +44 13.81369 +45 28.43133 +46 0 +47 13.78366 +48 28.41145 +49 0 +50 13.81221 +51 28.42185 +52 0 +53 13.82201 +54 28.42282 +55 0 +56 13.83592 +57 28.43263 +58 0 +59 13.84204 +60 28.45091 + +Charge difference profile (A^-1): +1 1.044225e-05 +2 0.0003319326 +3 0 +4 -0.0003786403 +5 0.0006350744 +6 0 +7 -0.0007828523 +8 0.001432421 +9 0 +10 -0.00191891 +11 0.003147887 +12 0 +13 -0.002130474 +14 0.005076306 +15 0 +16 -0.002139662 +17 0.007481067 +18 0 +19 -0.002766572 +20 0.01148244 +21 0 +22 -0.004595187 +23 0.01847729 +24 0 +25 -0.007309479 +26 0.02988746 +27 0 +28 -0.01181531 +29 0.05576548 +30 0 +31 -0.01579587 +32 0.1569423 +33 0 +34 -0.009564789 +35 0.9134138 +36 0 +37 -4.836099 +38 -0.8880336 +39 -0.3376771 +40 0 +41 -0.2535941 +42 -0.1211357 +43 0 +44 0.002610221 +45 -0.005936303 +46 0 +47 0.02668794 +48 0.01111569 +49 0 +50 0.004092312 +51 0.003541307 +52 0 +53 -0.01166605 +54 -0.0002526592 +55 0 +56 -0.01961925 +57 -0.0072416 +58 0 +59 -0.03169421 +60 -0.02834212 + + +Inner cycle number 1: +Max det_pot = 0.006881242 + +Inner cycle number 2: +Max det_pot = 0.001626665 + +Inner cycle number 3: +Max det_pot = 0.001473913 + +Inner cycle number 4: +Max det_pot = 0.001334693 + +Inner cycle number 5: +Max det_pot = 0.001207924 + +Inner cycle number 6: +Max det_pot = 0.001092618 + +Inner cycle number 7: +Max det_pot = 0.0009878447 + +Inner cycle number 8: +Max det_pot = 0.000892728 + +Inner cycle number 9: +Max det_pot = 0.0008064502 + +Inner cycle number 10: +Max det_pot = 0.0007282488 + +Inner cycle number 11: +Max det_pot = 0.0006574163 + +Inner cycle number 12: +Max det_pot = 0.0005932982 + +Inner cycle number 13: +Max det_pot = 0.0005352905 + +Inner cycle number 14: +Max det_pot = 0.0004828376 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009613019 +1 -0.0009557301 +2 -0.000965185 +3 -0.0009621845 +4 -0.0009006564 +5 -0.0008693407 +6 -0.000813674 +7 -0.0006357355 +8 -0.0005310784 +9 -0.0003785182 +10 5.311329e-05 +11 0.0003027675 +12 0.0006439529 +13 0.001360572 +14 0.001822333 +15 0.002456633 +16 0.003601634 +17 0.004460118 +18 0.005621195 +19 0.007557091 +20 0.009090844 +21 0.01107671 +22 0.01420666 +23 0.01638428 +24 0.01900816 +25 0.02284378 +26 0.02389055 +27 0.02472414 +28 0.0257509 +29 0.01842755 +30 0.008802115 +31 -0.004094471 +32 -0.04209724 +33 -0.08625336 +34 -0.1408336 +35 -0.3130749 +36 -0.610191 +37 -0.4000973 +38 -0.1695522 +39 -0.1216333 +40 -0.07371438 +41 -0.02827273 +42 -0.01547538 +43 -0.002678038 +44 0.0008438246 +45 0.002768705 +46 0.004693584 +47 0.002448706 +48 0.001222309 +49 -4.088099e-06 +50 -0.0007807974 +51 -0.002078419 +52 -0.003376041 +53 -0.002342713 +54 -0.003895056 +55 -0.0054474 +56 -0.00436897 +57 -0.00713097 +58 -0.00989297 +59 -0.008815822 +Maximum potential change = 0.001421505 +Maximum charge distribution change = 0.0007995391 + +Current early stop count is: 0 + +Starting outer iteration number: 311 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998842 +2 3.999094 +3 0 +4 3.999241 +5 3.999134 +6 0 +7 3.999637 +8 3.998717 +9 0 +10 4.000782 +11 3.996905 +12 0 +13 4.000987 +14 3.995132 +15 0 +16 4.001009 +17 3.993141 +18 0 +19 4.001632 +20 3.989736 +21 0 +22 4.003478 +23 3.982679 +24 0 +25 4.006196 +26 3.972127 +27 0 +28 4.010721 +29 3.946587 +30 0 +31 4.014684 +32 3.846231 +33 0 +34 4.008428 +35 3.088932 +36 0 +37 33.25839 +38 14.70384 +39 28.76322 +40 0 +41 14.06429 +42 28.54396 +43 0 +44 13.81389 +45 28.43143 +46 0 +47 13.78367 +48 28.41147 +49 0 +50 13.81224 +51 28.42186 +52 0 +53 13.82199 +54 28.42282 +55 0 +56 13.83593 +57 28.43264 +58 0 +59 13.84202 +60 28.4509 + +Charge difference profile (A^-1): +1 6.460056e-06 +2 -0.0002951248 +3 0 +4 -0.0003835033 +5 -0.0003489293 +6 0 +7 -0.000788924 +8 8.177895e-05 +9 0 +10 -0.001924964 +11 0.001879674 +12 0 +13 -0.002138281 +14 0.00366692 +15 0 +16 -0.002151676 +17 0.005644021 +18 0 +19 -0.002784022 +20 0.009063061 +21 0 +22 -0.004620933 +23 0.01610629 +24 0 +25 -0.00734716 +26 0.02667132 +27 0 +28 -0.01186415 +29 0.05219821 +30 0 +31 -0.0158355 +32 0.1525679 +33 0 +34 -0.009571183 +35 0.909853 +36 0 +37 -4.835823 +38 -0.8875353 +39 -0.3378287 +40 0 +41 -0.2539448 +42 -0.1213914 +43 0 +44 0.00241104 +45 -0.006041561 +46 0 +47 0.02668053 +48 0.01109768 +49 0 +50 0.004065028 +51 0.003529439 +52 0 +53 -0.01164306 +54 -0.0002513133 +55 0 +56 -0.01963369 +57 -0.007246694 +58 0 +59 -0.03167577 +60 -0.02833017 + + +Inner cycle number 1: +Max det_pot = 0.006896782 + +Inner cycle number 2: +Max det_pot = 0.00162458 + +Inner cycle number 3: +Max det_pot = 0.001472012 + +Inner cycle number 4: +Max det_pot = 0.001332961 + +Inner cycle number 5: +Max det_pot = 0.001206348 + +Inner cycle number 6: +Max det_pot = 0.001091186 + +Inner cycle number 7: +Max det_pot = 0.0009865441 + +Inner cycle number 8: +Max det_pot = 0.000891548 + +Inner cycle number 9: +Max det_pot = 0.0008053804 + +Inner cycle number 10: +Max det_pot = 0.0007272796 + +Inner cycle number 11: +Max det_pot = 0.0006565389 + +Inner cycle number 12: +Max det_pot = 0.0005925042 + +Inner cycle number 13: +Max det_pot = 0.0005345725 + +Inner cycle number 14: +Max det_pot = 0.0004821885 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009609975 +1 -0.0009576687 +2 -0.0009644753 +3 -0.0009613879 +4 -0.0009034644 +5 -0.0008678176 +6 -0.0008117226 +7 -0.0006384944 +8 -0.0005277748 +9 -0.0003742243 +10 5.360973e-05 +11 0.000309659 +12 0.0006525454 +13 0.00136581 +14 0.00183573 +15 0.002472876 +16 0.003614188 +17 0.00448383 +18 0.005648792 +19 0.00757962 +20 0.009126266 +21 0.01111464 +22 0.01423636 +23 0.01641858 +24 0.01903321 +25 0.02284094 +26 0.02386956 +27 0.02466262 +28 0.02562143 +29 0.01823269 +30 0.008514175 +31 -0.004507784 +32 -0.04262734 +33 -0.08692569 +34 -0.1416692 +35 -0.3140726 +36 -0.6114685 +37 -0.4010722 +38 -0.1702384 +39 -0.1221424 +40 -0.07404628 +41 -0.02843292 +42 -0.01557891 +43 -0.002724904 +44 0.000835824 +45 0.00277042 +46 0.004705017 +47 0.002458206 +48 0.001230818 +49 3.431149e-06 +50 -0.0007799596 +51 -0.002079149 +52 -0.003378338 +53 -0.002349594 +54 -0.003903902 +55 -0.005458209 +56 -0.004383437 +57 -0.007147995 +58 -0.009912553 +59 -0.008838864 +Maximum potential change = 0.001419649 +Maximum charge distribution change = 0.004860418 + +Current early stop count is: 0 + +Starting outer iteration number: 312 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998845 +2 3.998368 +3 0 +4 3.999244 +5 3.998044 +6 0 +7 3.999641 +8 3.997263 +9 0 +10 4.000787 +11 3.995545 +12 0 +13 4.000993 +14 3.993624 +15 0 +16 4.001017 +17 3.991198 +18 0 +19 4.001646 +20 3.98723 +21 0 +22 4.003501 +23 3.980246 +24 0 +25 4.006231 +26 3.968885 +27 0 +28 4.01076 +29 3.942959 +30 0 +31 4.014713 +32 3.84172 +33 0 +34 4.00843 +35 3.084857 +36 0 +37 33.25765 +38 14.70292 +39 28.76318 +40 0 +41 14.06463 +42 28.54419 +43 0 +44 13.81395 +45 28.43148 +46 0 +47 13.78364 +48 28.41147 +49 0 +50 13.81215 +51 28.42182 +52 0 +53 13.82195 +54 28.42281 +55 0 +56 13.8359 +57 28.43262 +58 0 +59 13.842 +60 28.45089 + +Charge difference profile (A^-1): +1 3.832141e-06 +2 0.0004302862 +3 0 +4 -0.0003864399 +5 0.0007413602 +6 0 +7 -0.0007921394 +8 0.001535636 +9 0 +10 -0.001930116 +11 0.003240278 +12 0 +13 -0.002144631 +14 0.005174569 +15 0 +16 -0.002159627 +17 0.007587257 +18 0 +19 -0.002797419 +20 0.01156885 +21 0 +22 -0.004644322 +23 0.0185389 +24 0 +25 -0.007382236 +26 0.02991387 +27 0 +28 -0.01190327 +29 0.05582574 +30 0 +31 -0.01586422 +32 0.1570789 +33 0 +34 -0.009572401 +35 0.913928 +36 0 +37 -4.835079 +38 -0.886614 +39 -0.3377951 +40 0 +41 -0.254279 +42 -0.1216246 +43 0 +44 0.002348838 +45 -0.006087922 +46 0 +47 0.02671141 +48 0.01110482 +49 0 +50 0.004153075 +51 0.003563762 +52 0 +53 -0.01160539 +54 -0.0002362877 +55 0 +56 -0.01959409 +57 -0.007229386 +58 0 +59 -0.03165167 +60 -0.02831531 + + +Inner cycle number 1: +Max det_pot = 0.006892024 + +Inner cycle number 2: +Max det_pot = 0.001622114 + +Inner cycle number 3: +Max det_pot = 0.001469762 + +Inner cycle number 4: +Max det_pot = 0.001330911 + +Inner cycle number 5: +Max det_pot = 0.001204482 + +Inner cycle number 6: +Max det_pot = 0.00108949 + +Inner cycle number 7: +Max det_pot = 0.0009850031 + +Inner cycle number 8: +Max det_pot = 0.0008901495 + +Inner cycle number 9: +Max det_pot = 0.0008041123 + +Inner cycle number 10: +Max det_pot = 0.0007261305 + +Inner cycle number 11: +Max det_pot = 0.0006554983 + +Inner cycle number 12: +Max det_pot = 0.0005915625 + +Inner cycle number 13: +Max det_pot = 0.0005337207 + +Inner cycle number 14: +Max det_pot = 0.0004814185 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009604121 +1 -0.0009559773 +2 -0.0009635704 +3 -0.0009603813 +4 -0.0009007884 +5 -0.0008660063 +6 -0.000809494 +7 -0.0006339167 +8 -0.0005240881 +9 -0.0003696714 +10 6.09792e-05 +11 0.00031692 +12 0.0006614301 +13 0.001378676 +14 0.001849538 +15 0.002489491 +16 0.003636582 +17 0.004508045 +18 0.005676823 +19 0.00761481 +20 0.009162244 +21 0.01115282 +22 0.01427817 +23 0.01645315 +24 0.01905831 +25 0.02285397 +26 0.02384855 +27 0.02460079 +28 0.02550941 +29 0.01803746 +30 0.008226063 +31 -0.004898879 +32 -0.04315753 +33 -0.08759723 +34 -0.1424793 +35 -0.3150535 +36 -0.612744 +37 -0.4020459 +38 -0.170925 +39 -0.1226518 +40 -0.07437862 +41 -0.02859356 +42 -0.01568274 +43 -0.002771925 +44 0.0008277229 +45 0.002772077 +46 0.004716431 +47 0.002467714 +48 0.001239381 +49 1.10471e-05 +50 -0.000779084 +51 -0.002079843 +52 -0.003380602 +53 -0.002356458 +54 -0.003912714 +55 -0.005468971 +56 -0.00439789 +57 -0.007164999 +58 -0.009932109 +59 -0.008861878 +Maximum potential change = 0.00141745 +Maximum charge distribution change = 0.00501221 + +Current early stop count is: 0 + +Starting outer iteration number: 313 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998846 +2 3.998189 +3 0 +4 3.999245 +5 3.99779 +6 0 +7 3.999642 +8 3.99694 +9 0 +10 4.00079 +11 3.995244 +12 0 +13 4.000997 +14 3.993292 +15 0 +16 4.001023 +17 3.990778 +18 0 +19 4.001657 +20 3.986708 +21 0 +22 4.003522 +23 3.979749 +24 0 +25 4.006262 +26 3.968244 +27 0 +28 4.010798 +29 3.942229 +30 0 +31 4.01474 +32 3.840786 +33 0 +34 4.008427 +35 3.083859 +36 0 +37 33.25706 +38 14.70214 +39 28.76321 +40 0 +41 14.06496 +42 28.54443 +43 0 +44 13.81406 +45 28.43154 +46 0 +47 13.78361 +48 28.41146 +49 0 +50 13.8121 +51 28.4218 +52 0 +53 13.82193 +54 28.42279 +55 0 +56 13.83587 +57 28.43261 +58 0 +59 13.84197 +60 28.45087 + +Charge difference profile (A^-1): +1 2.084913e-06 +2 0.0006099796 +3 0 +4 -0.0003881477 +5 0.0009951581 +6 0 +7 -0.0007940974 +8 0.001859026 +9 0 +10 -0.001933022 +11 0.003540968 +12 0 +13 -0.002148799 +14 0.005506259 +15 0 +16 -0.002166071 +17 0.008007206 +18 0 +19 -0.002808808 +20 0.01209025 +21 0 +22 -0.004664657 +23 0.01903577 +24 0 +25 -0.00741384 +26 0.03055435 +27 0 +28 -0.01194105 +29 0.05655606 +30 0 +31 -0.0158915 +32 0.1580121 +33 0 +34 -0.009569998 +35 0.9149256 +36 0 +37 -4.834488 +38 -0.8858359 +39 -0.3378224 +40 0 +41 -0.2546133 +42 -0.1218619 +43 0 +44 0.002245033 +45 -0.006152708 +46 0 +47 0.02673397 +48 0.01110774 +49 0 +50 0.004205683 +51 0.003584557 +52 0 +53 -0.0115776 +54 -0.0002234925 +55 0 +56 -0.0195655 +57 -0.007216402 +58 0 +59 -0.03162565 +60 -0.02829769 + + +Inner cycle number 1: +Max det_pot = 0.006888738 + +Inner cycle number 2: +Max det_pot = 0.001619761 + +Inner cycle number 3: +Max det_pot = 0.001467615 + +Inner cycle number 4: +Max det_pot = 0.001328955 + +Inner cycle number 5: +Max det_pot = 0.001202703 + +Inner cycle number 6: +Max det_pot = 0.001087872 + +Inner cycle number 7: +Max det_pot = 0.0009835337 + +Inner cycle number 8: +Max det_pot = 0.0008888162 + +Inner cycle number 9: +Max det_pot = 0.0008029033 + +Inner cycle number 10: +Max det_pot = 0.0007250352 + +Inner cycle number 11: +Max det_pot = 0.0006545065 + +Inner cycle number 12: +Max det_pot = 0.000590665 + +Inner cycle number 13: +Max det_pot = 0.0005329089 + +Inner cycle number 14: +Max det_pot = 0.0004806846 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009596686 +1 -0.0009538783 +2 -0.0009625574 +3 -0.0009592576 +4 -0.000897566 +5 -0.0008640457 +6 -0.0008071195 +7 -0.0006286714 +8 -0.0005202106 +9 -0.0003649757 +10 6.896997e-05 +11 0.0003243681 +12 0.0006704757 +13 0.001392232 +14 0.001863552 +15 0.002506299 +16 0.003659829 +17 0.004532491 +18 0.005705049 +19 0.007650956 +20 0.009198408 +21 0.01119104 +22 0.01432066 +23 0.01648761 +24 0.01908315 +25 0.0228675 +26 0.02382706 +27 0.02453829 +28 0.02539766 +29 0.01784154 +30 0.007937303 +31 -0.005289297 +32 -0.04368783 +33 -0.08826847 +34 -0.1432872 +35 -0.3160323 +36 -0.6140176 +37 -0.4030189 +38 -0.1716118 +39 -0.1231616 +40 -0.07471141 +41 -0.02875464 +42 -0.01578691 +43 -0.00281918 +44 0.0008195043 +45 0.002773657 +46 0.00472781 +47 0.002477227 +48 0.00124796 +49 1.869362e-05 +50 -0.000778183 +51 -0.002080515 +52 -0.003382848 +53 -0.002363308 +54 -0.003921507 +55 -0.005479707 +56 -0.004412331 +57 -0.007181984 +58 -0.009951637 +59 -0.008884863 +Maximum potential change = 0.001415353 +Maximum charge distribution change = 0.00110848 + +Current early stop count is: 0 + +Starting outer iteration number: 314 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998848 +2 3.998106 +3 0 +4 3.999247 +5 3.997682 +6 0 +7 3.999644 +8 3.996812 +9 0 +10 4.000792 +11 3.995126 +12 0 +13 4.001001 +14 3.993164 +15 0 +16 4.001029 +17 3.99062 +18 0 +19 4.001668 +20 3.986526 +21 0 +22 4.003541 +23 3.979583 +24 0 +25 4.006293 +26 3.968045 +27 0 +28 4.010835 +29 3.941991 +30 0 +31 4.014766 +32 3.840459 +33 0 +34 4.008423 +35 3.083385 +36 0 +37 33.25653 +38 14.70141 +39 28.76326 +40 0 +41 14.0653 +42 28.54467 +43 0 +44 13.81418 +45 28.43161 +46 0 +47 13.7836 +48 28.41146 +49 0 +50 13.81205 +51 28.42179 +52 0 +53 13.82189 +54 28.42278 +55 0 +56 13.83584 +57 28.43259 +58 0 +59 13.84195 +60 28.45085 + +Charge difference profile (A^-1): +1 5.09335e-07 +2 0.0006929044 +3 0 +4 -0.0003895095 +5 0.001102716 +6 0 +7 -0.0007956433 +8 0.001986701 +9 0 +10 -0.001935299 +11 0.003658403 +12 0 +13 -0.002152334 +14 0.005634727 +15 0 +16 -0.002171954 +17 0.008164681 +18 0 +19 -0.002819483 +20 0.01227213 +21 0 +22 -0.004684024 +23 0.01920213 +24 0 +25 -0.007444315 +26 0.03075331 +27 0 +28 -0.01197788 +29 0.0567939 +30 0 +31 -0.01591774 +32 0.1583394 +33 0 +34 -0.009566246 +35 0.9154003 +36 0 +37 -4.83396 +38 -0.8851104 +39 -0.3378698 +40 0 +41 -0.2549526 +42 -0.122103 +43 0 +44 0.002124097 +45 -0.00622562 +46 0 +47 0.02674583 +48 0.01110583 +49 0 +50 0.004251331 +51 0.003601353 +52 0 +53 -0.01154201 +54 -0.0002105982 +55 0 +56 -0.01953507 +57 -0.007204259 +58 0 +59 -0.031598 +60 -0.02828057 + + +Inner cycle number 1: +Max det_pot = 0.006885693 + +Inner cycle number 2: +Max det_pot = 0.001617456 + +Inner cycle number 3: +Max det_pot = 0.001465513 + +Inner cycle number 4: +Max det_pot = 0.00132704 + +Inner cycle number 5: +Max det_pot = 0.00120096 + +Inner cycle number 6: +Max det_pot = 0.001086287 + +Inner cycle number 7: +Max det_pot = 0.0009820949 + +Inner cycle number 8: +Max det_pot = 0.0008875106 + +Inner cycle number 9: +Max det_pot = 0.0008017196 + +Inner cycle number 10: +Max det_pot = 0.0007239627 + +Inner cycle number 11: +Max det_pot = 0.0006535354 + +Inner cycle number 12: +Max det_pot = 0.0005897863 + +Inner cycle number 13: +Max det_pot = 0.0005321142 + +Inner cycle number 14: +Max det_pot = 0.0004799662 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009587709 +1 -0.0009515759 +2 -0.0009614354 +3 -0.0009580163 +4 -0.0008941002 +5 -0.0008619386 +6 -0.0008046001 +7 -0.0006231554 +8 -0.0005161514 +9 -0.000360136 +10 7.721185e-05 +11 0.0003319951 +12 0.0006796821 +13 0.001406068 +14 0.001877764 +15 0.002523296 +16 0.003683401 +17 0.004557155 +18 0.005733464 +19 0.007687384 +20 0.009234733 +21 0.01122929 +22 0.01436319 +23 0.01652194 +24 0.01910772 +25 0.02288067 +26 0.02380508 +27 0.0244751 +28 0.02528521 +29 0.01764489 +30 0.007647875 +31 -0.00568022 +32 -0.04421825 +33 -0.08893941 +34 -0.1440942 +35 -0.3170098 +36 -0.6152894 +37 -0.4039911 +38 -0.1722989 +39 -0.1236718 +40 -0.07504464 +41 -0.02891617 +42 -0.01589143 +43 -0.002866687 +44 0.0008111638 +45 0.002775152 +46 0.00473914 +47 0.00248674 +48 0.001256553 +49 2.636582e-05 +50 -0.0007772585 +51 -0.002081161 +52 -0.003385064 +53 -0.002370142 +54 -0.003930278 +55 -0.005490413 +56 -0.004426762 +57 -0.007198949 +58 -0.009971135 +59 -0.00890782 +Maximum potential change = 0.001413299 +Maximum charge distribution change = 0.0008061516 + +Current early stop count is: 0 + +Starting outer iteration number: 315 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998849 +2 3.998048 +3 0 +4 3.999248 +5 3.997611 +6 0 +7 3.999645 +8 3.996731 +9 0 +10 4.000795 +11 3.995052 +12 0 +13 4.001004 +14 3.993083 +15 0 +16 4.001035 +17 3.990524 +18 0 +19 4.001678 +20 3.986421 +21 0 +22 4.00356 +23 3.97949 +24 0 +25 4.006323 +26 3.967942 +27 0 +28 4.010872 +29 3.941861 +30 0 +31 4.014792 +32 3.840262 +33 0 +34 4.008419 +35 3.083024 +36 0 +37 33.256 +38 14.70068 +39 28.7633 +40 0 +41 14.06564 +42 28.54491 +43 0 +44 13.81429 +45 28.43169 +46 0 +47 13.78358 +48 28.41146 +49 0 +50 13.81201 +51 28.42177 +52 0 +53 13.82186 +54 28.42277 +55 0 +56 13.83581 +57 28.43258 +58 0 +59 13.84192 +60 28.45083 + +Charge difference profile (A^-1): +1 -9.975598e-07 +2 0.0007503434 +3 0 +4 -0.0003907471 +5 0.001173917 +6 0 +7 -0.0007970565 +8 0.002067739 +9 0 +10 -0.001937399 +11 0.003732505 +12 0 +13 -0.002155701 +14 0.005715205 +15 0 +16 -0.002177696 +17 0.008260889 +18 0 +19 -0.002830008 +20 0.01237742 +21 0 +22 -0.004703188 +23 0.01929476 +24 0 +25 -0.007474545 +26 0.03085681 +27 0 +28 -0.01201445 +29 0.05692394 +30 0 +31 -0.01594366 +32 0.1585364 +33 0 +34 -0.009562214 +35 0.9157613 +36 0 +37 -4.833433 +38 -0.8843836 +39 -0.3379157 +40 0 +41 -0.2552876 +42 -0.1223429 +43 0 +44 0.00200706 +45 -0.006296399 +46 0 +47 0.02676544 +48 0.01110577 +49 0 +50 0.004294319 +51 0.003617453 +52 0 +53 -0.01151492 +54 -0.0001988437 +55 0 +56 -0.01951223 +57 -0.007193426 +58 0 +59 -0.0315734 +60 -0.02826326 + + +Inner cycle number 1: +Max det_pot = 0.006882814 + +Inner cycle number 2: +Max det_pot = 0.001615158 + +Inner cycle number 3: +Max det_pot = 0.001463417 + +Inner cycle number 4: +Max det_pot = 0.00132513 + +Inner cycle number 5: +Max det_pot = 0.001199222 + +Inner cycle number 6: +Max det_pot = 0.001084708 + +Inner cycle number 7: +Max det_pot = 0.0009806602 + +Inner cycle number 8: +Max det_pot = 0.0008862088 + +Inner cycle number 9: +Max det_pot = 0.0008005393 + +Inner cycle number 10: +Max det_pot = 0.0007228933 + +Inner cycle number 11: +Max det_pot = 0.0006525672 + +Inner cycle number 12: +Max det_pot = 0.0005889101 + +Inner cycle number 13: +Max det_pot = 0.0005313218 + +Inner cycle number 14: +Max det_pot = 0.0004792498 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009577244 +1 -0.0009491442 +2 -0.0009602048 +3 -0.0009566585 +4 -0.0008904939 +5 -0.0008596887 +6 -0.0008019382 +7 -0.0006174949 +8 -0.0005119191 +9 -0.0003551535 +10 8.558907e-05 +11 0.0003397936 +12 0.0006890468 +13 0.001420054 +14 0.001892166 +15 0.002540478 +16 0.003707135 +17 0.004582025 +18 0.005762058 +19 0.0077239 +20 0.009271199 +21 0.01126755 +22 0.01440557 +23 0.01655612 +24 0.019132 +25 0.02289326 +26 0.02378258 +27 0.02441123 +28 0.0251718 +29 0.01744752 +30 0.007357763 +31 -0.00607195 +32 -0.04474881 +33 -0.08961009 +34 -0.1449007 +35 -0.3179864 +36 -0.6165593 +37 -0.4049625 +38 -0.1729864 +39 -0.1241824 +40 -0.07537832 +41 -0.02907815 +42 -0.01599629 +43 -0.002914437 +44 0.000802703 +45 0.002776568 +46 0.004750434 +47 0.002496255 +48 0.001265158 +49 3.406091e-05 +50 -0.0007763106 +51 -0.002081787 +52 -0.003387264 +53 -0.002376962 +54 -0.003939032 +55 -0.005501102 +56 -0.004441184 +57 -0.007215896 +58 -0.009990607 +59 -0.008930748 +Maximum potential change = 0.001411252 +Maximum charge distribution change = 0.0008075542 + +Current early stop count is: 0 + +Starting outer iteration number: 316 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998851 +2 3.998007 +3 0 +4 3.999249 +5 3.997562 +6 0 +7 3.999647 +8 3.996677 +9 0 +10 4.000797 +11 3.995003 +12 0 +13 4.001008 +14 3.99303 +15 0 +16 4.001041 +17 3.990462 +18 0 +19 4.001689 +20 3.986357 +21 0 +22 4.00358 +23 3.979436 +24 0 +25 4.006353 +26 3.967886 +27 0 +28 4.010908 +29 3.941786 +30 0 +31 4.014818 +32 3.84013 +33 0 +34 4.008415 +35 3.08272 +36 0 +37 33.2555 +38 14.69998 +39 28.76336 +40 0 +41 14.06597 +42 28.54515 +43 0 +44 13.81442 +45 28.43176 +46 0 +47 13.78357 +48 28.41147 +49 0 +50 13.81197 +51 28.42176 +52 0 +53 13.82183 +54 28.42276 +55 0 +56 13.83578 +57 28.43257 +58 0 +59 13.84189 +60 28.45082 + +Charge difference profile (A^-1): +1 -2.552283e-06 +2 0.0007915079 +3 0 +4 -0.0003920314 +5 0.001223209 +6 0 +7 -0.0007985387 +8 0.00212201 +9 0 +10 -0.001939552 +11 0.003782064 +12 0 +13 -0.002159141 +14 0.005768479 +15 0 +16 -0.002183561 +17 0.008322693 +18 0 +19 -0.00284069 +20 0.0124417 +21 0 +22 -0.004722491 +23 0.01934864 +24 0 +25 -0.00750491 +26 0.03091247 +27 0 +28 -0.01205113 +29 0.05699847 +30 0 +31 -0.01596971 +32 0.1586682 +33 0 +34 -0.009558369 +35 0.9160645 +36 0 +37 -4.83293 +38 -0.8836795 +39 -0.3379688 +40 0 +41 -0.2556262 +42 -0.1225849 +43 0 +44 0.001878797 +45 -0.006372957 +46 0 +47 0.02677258 +48 0.01110129 +49 0 +50 0.004333653 +51 0.00363163 +52 0 +53 -0.01148092 +54 -0.0001875657 +55 0 +56 -0.01948334 +57 -0.007181921 +58 0 +59 -0.0315454 +60 -0.0282472 + + +Inner cycle number 1: +Max det_pot = 0.006880214 + +Inner cycle number 2: +Max det_pot = 0.001612883 + +Inner cycle number 3: +Max det_pot = 0.001461342 + +Inner cycle number 4: +Max det_pot = 0.00132324 + +Inner cycle number 5: +Max det_pot = 0.001197502 + +Inner cycle number 6: +Max det_pot = 0.001083144 + +Inner cycle number 7: +Max det_pot = 0.0009792402 + +Inner cycle number 8: +Max det_pot = 0.0008849204 + +Inner cycle number 9: +Max det_pot = 0.0007993712 + +Inner cycle number 10: +Max det_pot = 0.000721835 + +Inner cycle number 11: +Max det_pot = 0.0006516089 + +Inner cycle number 12: +Max det_pot = 0.000588043 + +Inner cycle number 13: +Max det_pot = 0.0005305375 + +Inner cycle number 14: +Max det_pot = 0.0004785409 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009565399 +1 -0.0009466437 +2 -0.00095887 +3 -0.0009551897 +4 -0.000886828 +5 -0.0008573046 +6 -0.0007991417 +7 -0.0006117859 +8 -0.0005075271 +9 -0.0003500348 +10 9.401457e-05 +11 0.0003477512 +12 0.0006985617 +13 0.001434095 +14 0.001906744 +15 0.002557834 +16 0.00373091 +17 0.004607084 +18 0.005790817 +19 0.007760363 +20 0.00930778 +21 0.01130582 +22 0.01444766 +23 0.01659014 +24 0.01915597 +25 0.02290511 +26 0.02375951 +27 0.02434664 +28 0.02505727 +29 0.01724938 +30 0.007066941 +31 -0.00646469 +32 -0.04527954 +33 -0.09028053 +34 -0.1457069 +35 -0.3189621 +36 -0.6178274 +37 -0.4059332 +38 -0.1736742 +39 -0.1246933 +40 -0.07571244 +41 -0.02924057 +42 -0.01610151 +43 -0.002962446 +44 0.0007941177 +45 0.002777895 +46 0.004761672 +47 0.00250577 +48 0.001273772 +49 4.177407e-05 +50 -0.0007753406 +51 -0.002082388 +52 -0.003389435 +53 -0.002383769 +54 -0.003947766 +55 -0.005511763 +56 -0.004455595 +57 -0.007232822 +58 -0.01001005 +59 -0.008953648 +Maximum potential change = 0.001409225 +Maximum charge distribution change = 0.0007822353 + +Current early stop count is: 0 + +Starting outer iteration number: 317 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998852 +2 3.997985 +3 0 +4 3.99925 +5 3.997538 +6 0 +7 3.999648 +8 3.996654 +9 0 +10 4.000799 +11 3.994982 +12 0 +13 4.001011 +14 3.993009 +15 0 +16 4.001047 +17 3.990441 +18 0 +19 4.0017 +20 3.986341 +21 0 +22 4.003599 +23 3.979428 +24 0 +25 4.006384 +26 3.967886 +27 0 +28 4.010945 +29 3.941777 +30 0 +31 4.014844 +32 3.840075 +33 0 +34 4.008412 +35 3.082484 +36 0 +37 33.25497 +38 14.69926 +39 28.7634 +40 0 +41 14.06631 +42 28.54539 +43 0 +44 13.81454 +45 28.43183 +46 0 +47 13.78356 +48 28.41147 +49 0 +50 13.81193 +51 28.42174 +52 0 +53 13.8218 +54 28.42274 +55 0 +56 13.83576 +57 28.43256 +58 0 +59 13.84187 +60 28.4508 + +Charge difference profile (A^-1): +1 -3.972751e-06 +2 0.0008137033 +3 0 +4 -0.0003931875 +5 0.001246829 +6 0 +7 -0.000799918 +8 0.002144899 +9 0 +10 -0.0019416 +11 0.003803011 +12 0 +13 -0.002162494 +14 0.005789908 +15 0 +16 -0.00218938 +17 0.008343942 +18 0 +19 -0.002851365 +20 0.01245783 +21 0 +22 -0.004741786 +23 0.01935732 +24 0 +25 -0.007535258 +26 0.03091254 +27 0 +28 -0.01208778 +29 0.05700795 +30 0 +31 -0.01599572 +32 0.1587239 +33 0 +34 -0.009554579 +35 0.9163004 +36 0 +37 -4.832402 +38 -0.8829542 +39 -0.3380115 +40 0 +41 -0.2559595 +42 -0.1228237 +43 0 +44 0.001759529 +45 -0.006445107 +46 0 +47 0.02678994 +48 0.01110171 +49 0 +50 0.00437557 +51 0.003647659 +52 0 +53 -0.01145188 +54 -0.0001744306 +55 0 +56 -0.01945751 +57 -0.007170254 +58 0 +59 -0.0315196 +60 -0.02822918 + + +Inner cycle number 1: +Max det_pot = 0.006878053 + +Inner cycle number 2: +Max det_pot = 0.0016106 + +Inner cycle number 3: +Max det_pot = 0.001459259 + +Inner cycle number 4: +Max det_pot = 0.001321342 + +Inner cycle number 5: +Max det_pot = 0.001195775 + +Inner cycle number 6: +Max det_pot = 0.001081574 + +Inner cycle number 7: +Max det_pot = 0.0009778148 + +Inner cycle number 8: +Max det_pot = 0.0008836271 + +Inner cycle number 9: +Max det_pot = 0.0007981986 + +Inner cycle number 10: +Max det_pot = 0.0007207726 + +Inner cycle number 11: +Max det_pot = 0.0006506471 + +Inner cycle number 12: +Max det_pot = 0.0005871726 + +Inner cycle number 13: +Max det_pot = 0.0005297503 + +Inner cycle number 14: +Max det_pot = 0.0004778293 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009552336 +1 -0.0009441472 +2 -0.0009574406 +3 -0.0009536199 +4 -0.000883201 +5 -0.0008548016 +6 -0.0007962241 +7 -0.0006061475 +8 -0.0005029964 +9 -0.0003447919 +10 0.0001023807 +11 0.0003558488 +12 0.0007082129 +13 0.001448071 +14 0.001921478 +15 0.002575344 +16 0.003754572 +17 0.004632304 +18 0.005819715 +19 0.007796591 +20 0.009344438 +21 0.01134408 +22 0.01448931 +23 0.01662394 +24 0.0191796 +25 0.02291602 +26 0.02373585 +27 0.0242813 +28 0.02494137 +29 0.01705043 +30 0.006775369 +31 -0.006858709 +32 -0.04581049 +33 -0.09095077 +34 -0.1465132 +35 -0.3199372 +36 -0.6190936 +37 -0.4069031 +38 -0.1743622 +39 -0.1252046 +40 -0.076047 +41 -0.02940344 +42 -0.01620707 +43 -0.003010701 +44 0.000785411 +45 0.002779142 +46 0.004772872 +47 0.002515287 +48 0.001282398 +49 4.950942e-05 +50 -0.0007743471 +51 -0.002082967 +52 -0.003391587 +53 -0.00239056 +54 -0.00395648 +55 -0.005522401 +56 -0.004469995 +57 -0.007249729 +58 -0.01002946 +59 -0.008976519 +Maximum potential change = 0.00140719 +Maximum charge distribution change = 0.0008058975 + +Current early stop count is: 0 + +Starting outer iteration number: 318 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998854 +2 3.998 +3 0 +4 3.999252 +5 3.997567 +6 0 +7 3.99965 +8 3.996697 +9 0 +10 4.000801 +11 3.995021 +12 0 +13 4.001015 +14 3.993054 +15 0 +16 4.001053 +17 3.990506 +18 0 +19 4.001711 +20 3.986429 +21 0 +22 4.003619 +23 3.979517 +24 0 +25 4.006415 +26 3.968009 +27 0 +28 4.010982 +29 3.941912 +30 0 +31 4.014871 +32 3.840191 +33 0 +34 4.008409 +35 3.082398 +36 0 +37 33.25449 +38 14.69857 +39 28.76346 +40 0 +41 14.06664 +42 28.54564 +43 0 +44 13.81467 +45 28.43191 +46 0 +47 13.78355 +48 28.41147 +49 0 +50 13.81189 +51 28.42173 +52 0 +53 13.82177 +54 28.42273 +55 0 +56 13.83573 +57 28.43255 +58 0 +59 13.84184 +60 28.45078 + +Charge difference profile (A^-1): +1 -5.68185e-06 +2 0.0007983532 +3 0 +4 -0.000394713 +5 0.001217907 +6 0 +7 -0.0008017404 +8 0.002102024 +9 0 +10 -0.001944061 +11 0.003764271 +12 0 +13 -0.00216631 +14 0.00574445 +15 0 +16 -0.002195788 +17 0.008278474 +18 0 +19 -0.002862712 +20 0.01236941 +21 0 +22 -0.004761729 +23 0.01926777 +24 0 +25 -0.007566288 +26 0.0307896 +27 0 +28 -0.01212522 +29 0.05687238 +30 0 +31 -0.01602261 +32 0.1586079 +33 0 +34 -0.009551662 +35 0.9163871 +36 0 +37 -4.831924 +38 -0.8822692 +39 -0.3380698 +40 0 +41 -0.2562952 +42 -0.1230658 +43 0 +44 0.001628742 +45 -0.006523081 +46 0 +47 0.02680072 +48 0.01109763 +49 0 +50 0.004413165 +51 0.003659967 +52 0 +53 -0.0114223 +54 -0.0001627392 +55 0 +56 -0.01942946 +57 -0.007158116 +58 0 +59 -0.03148998 +60 -0.02821089 + + +Inner cycle number 1: +Max det_pot = 0.006876828 + +Inner cycle number 2: +Max det_pot = 0.001608358 + +Inner cycle number 3: +Max det_pot = 0.001457214 + +Inner cycle number 4: +Max det_pot = 0.00131948 + +Inner cycle number 5: +Max det_pot = 0.00119408 + +Inner cycle number 6: +Max det_pot = 0.001080034 + +Inner cycle number 7: +Max det_pot = 0.0009764157 + +Inner cycle number 8: +Max det_pot = 0.0008823576 + +Inner cycle number 9: +Max det_pot = 0.0007970477 + +Inner cycle number 10: +Max det_pot = 0.0007197299 + +Inner cycle number 11: +Max det_pot = 0.000649703 + +Inner cycle number 12: +Max det_pot = 0.0005863184 + +Inner cycle number 13: +Max det_pot = 0.0005289778 + +Inner cycle number 14: +Max det_pot = 0.0004771309 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009538409 +1 -0.0009418038 +2 -0.0009559394 +3 -0.0009519752 +4 -0.0008798215 +5 -0.0008522129 +6 -0.0007932186 +7 -0.00060084 +8 -0.000498369 +9 -0.0003394559 +10 0.0001104517 +11 0.0003640475 +12 0.000717966 +13 0.001461716 +14 0.001936323 +15 0.002592965 +16 0.003777779 +17 0.004657627 +18 0.005848698 +19 0.007832172 +20 0.009381103 +21 0.01138226 +22 0.01453012 +23 0.01665748 +24 0.01920283 +25 0.0229255 +26 0.0237115 +27 0.02421514 +28 0.02482353 +29 0.01685058 +30 0.006482955 +31 -0.007254681 +32 -0.04634176 +33 -0.09162093 +34 -0.1473203 +35 -0.3209122 +36 -0.6203581 +37 -0.4078723 +38 -0.1750506 +39 -0.1257163 +40 -0.07638201 +41 -0.02956675 +42 -0.01631298 +43 -0.003059219 +44 0.0007765784 +45 0.0027803 +46 0.004784022 +47 0.002524804 +48 0.001291032 +49 5.726048e-05 +50 -0.0007733329 +51 -0.002083526 +52 -0.003393718 +53 -0.002397336 +54 -0.003965175 +55 -0.005533014 +56 -0.004484384 +57 -0.007266614 +58 -0.01004884 +59 -0.00899936 +Maximum potential change = 0.001405193 +Maximum charge distribution change = 0.0007610977 + +Current early stop count is: 0 + +Starting outer iteration number: 319 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998856 +2 3.998156 +3 0 +4 3.999253 +5 3.997797 +6 0 +7 3.999652 +8 3.996995 +9 0 +10 4.000804 +11 3.99529 +12 0 +13 4.001019 +14 3.99336 +15 0 +16 4.00106 +17 3.990913 +18 0 +19 4.001723 +20 3.986933 +21 0 +22 4.00364 +23 3.979997 +24 0 +25 4.006447 +26 3.968626 +27 0 +28 4.011021 +29 3.942634 +30 0 +31 4.0149 +32 3.841005 +33 0 +34 4.008407 +35 3.082912 +36 0 +37 33.25404 +38 14.69791 +39 28.76352 +40 0 +41 14.06698 +42 28.54588 +43 0 +44 13.81482 +45 28.432 +46 0 +47 13.78355 +48 28.41148 +49 0 +50 13.81187 +51 28.42172 +52 0 +53 13.82174 +54 28.42272 +55 0 +56 13.83571 +57 28.43254 +58 0 +59 13.84182 +60 28.45077 + +Charge difference profile (A^-1): +1 -7.310319e-06 +2 0.000642949 +3 0 +4 -0.0003963704 +5 0.0009882644 +6 0 +7 -0.0008038828 +8 0.001803787 +9 0 +10 -0.001946741 +11 0.003494566 +12 0 +13 -0.002170457 +14 0.005438939 +15 0 +16 -0.002202868 +17 0.007871585 +18 0 +19 -0.002874904 +20 0.01186548 +21 0 +22 -0.004782442 +23 0.01878813 +24 0 +25 -0.007598226 +26 0.03017255 +27 0 +28 -0.01216417 +29 0.05615038 +30 0 +31 -0.01605124 +32 0.1577941 +33 0 +34 -0.009550189 +35 0.9158726 +36 0 +37 -4.83147 +38 -0.881606 +39 -0.3381359 +40 0 +41 -0.2566314 +42 -0.123308 +43 0 +44 0.001485315 +45 -0.00660682 +46 0 +47 0.02680103 +48 0.01109151 +49 0 +50 0.004433995 +51 0.003667873 +52 0 +53 -0.01139573 +54 -0.0001525076 +55 0 +56 -0.01940973 +57 -0.007150101 +58 0 +59 -0.0314693 +60 -0.02819531 + + +Inner cycle number 1: +Max det_pot = 0.0068786 + +Inner cycle number 2: +Max det_pot = 0.00160615 + +Inner cycle number 3: +Max det_pot = 0.001455201 + +Inner cycle number 4: +Max det_pot = 0.001317646 + +Inner cycle number 5: +Max det_pot = 0.001192411 + +Inner cycle number 6: +Max det_pot = 0.001078517 + +Inner cycle number 7: +Max det_pot = 0.0009750383 + +Inner cycle number 8: +Max det_pot = 0.0008811079 + +Inner cycle number 9: +Max det_pot = 0.0007959147 + +Inner cycle number 10: +Max det_pot = 0.0007187034 + +Inner cycle number 11: +Max det_pot = 0.0006487737 + +Inner cycle number 12: +Max det_pot = 0.0005854774 + +Inner cycle number 13: +Max det_pot = 0.0005282172 + +Inner cycle number 14: +Max det_pot = 0.0004764435 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009524673 +1 -0.0009401972 +2 -0.000954444 +3 -0.0009503378 +4 -0.0008775232 +5 -0.0008496489 +6 -0.0007902322 +7 -0.0005969241 +8 -0.0004937821 +9 -0.0003341263 +10 0.0001172688 +11 0.0003722205 +12 0.0007277106 +13 0.001473951 +14 0.001951134 +15 0.002610552 +16 0.00379911 +17 0.004682863 +18 0.005877587 +19 0.007865377 +20 0.009417544 +21 0.0114202 +22 0.01456846 +23 0.01669051 +24 0.01922544 +25 0.0229315 +26 0.0236862 +27 0.0241479 +28 0.02470132 +29 0.01664953 +30 0.006189394 +31 -0.007655549 +32 -0.04687368 +33 -0.09229134 +34 -0.1481315 +35 -0.321889 +36 -0.6216208 +37 -0.4088408 +38 -0.1757393 +39 -0.1262284 +40 -0.07671746 +41 -0.02973051 +42 -0.01641926 +43 -0.003108014 +44 0.0007676161 +45 0.002781362 +46 0.004795109 +47 0.002534318 +48 0.001299661 +49 6.500446e-05 +50 -0.0007723007 +51 -0.002084067 +52 -0.003395833 +53 -0.0024041 +54 -0.003973856 +55 -0.005543613 +56 -0.004498766 +57 -0.007283486 +58 -0.01006821 +59 -0.009022174 +Maximum potential change = 0.001403227 +Maximum charge distribution change = 0.0009043072 + +Current early stop count is: 0 + +Starting outer iteration number: 320 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998859 +2 3.998601 +3 0 +4 3.999258 +5 3.998443 +6 0 +7 3.999657 +8 3.997824 +9 0 +10 4.000809 +11 3.996039 +12 0 +13 4.001026 +14 3.994206 +15 0 +16 4.001071 +17 3.992031 +18 0 +19 4.00174 +20 3.988303 +21 0 +22 4.003664 +23 3.981289 +24 0 +25 4.006483 +26 3.970273 +27 0 +28 4.011066 +29 3.944583 +30 0 +31 4.014935 +32 3.843279 +33 0 +34 4.008412 +35 3.084681 +36 0 +37 33.25372 +38 14.69736 +39 28.76364 +40 0 +41 14.06732 +42 28.54613 +43 0 +44 13.81499 +45 28.43209 +46 0 +47 13.78355 +48 28.41149 +49 0 +50 13.81188 +51 28.42173 +52 0 +53 13.82172 +54 28.42272 +55 0 +56 13.83572 +57 28.43254 +58 0 +59 13.8418 +60 28.45075 + +Charge difference profile (A^-1): +1 -1.097472e-05 +2 0.0001978249 +3 0 +4 -0.0004006387 +5 0.0003422891 +6 0 +7 -0.0008090957 +8 0.0009748259 +9 0 +10 -0.001952282 +11 0.002745479 +12 0 +13 -0.002177732 +14 0.004593111 +15 0 +16 -0.002213871 +17 0.006753432 +18 0 +19 -0.002891443 +20 0.01049563 +21 0 +22 -0.004807372 +23 0.01749621 +24 0 +25 -0.007634764 +26 0.02852574 +27 0 +28 -0.01220919 +29 0.05420193 +30 0 +31 -0.01608659 +32 0.1555197 +33 0 +34 -0.009554623 +35 0.9141034 +36 0 +37 -4.831149 +38 -0.8810549 +39 -0.3382496 +40 0 +41 -0.2569694 +42 -0.1235573 +43 0 +44 0.001306514 +45 -0.006705022 +46 0 +47 0.02679852 +48 0.01107765 +49 0 +50 0.004420964 +51 0.003661079 +52 0 +53 -0.01137521 +54 -0.0001480617 +55 0 +56 -0.01941455 +57 -0.007150715 +58 0 +59 -0.03145017 +60 -0.02818221 + + +Inner cycle number 1: +Max det_pot = 0.006887433 + +Inner cycle number 2: +Max det_pot = 0.001604064 + +Inner cycle number 3: +Max det_pot = 0.001453298 + +Inner cycle number 4: +Max det_pot = 0.001315913 + +Inner cycle number 5: +Max det_pot = 0.001190835 + +Inner cycle number 6: +Max det_pot = 0.001077084 + +Inner cycle number 7: +Max det_pot = 0.0009737372 + +Inner cycle number 8: +Max det_pot = 0.0008799274 + +Inner cycle number 9: +Max det_pot = 0.0007948445 + +Inner cycle number 10: +Max det_pot = 0.000717734 + +Inner cycle number 11: +Max det_pot = 0.000647896 + +Inner cycle number 12: +Max det_pot = 0.0005846833 + +Inner cycle number 13: +Max det_pot = 0.000527499 + +Inner cycle number 14: +Max det_pot = 0.0004757943 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009513596 +1 -0.0009404916 +2 -0.0009531318 +3 -0.000948908 +4 -0.0008779686 +5 -0.00084736 +6 -0.0007875213 +7 -0.0005965185 +8 -0.0004895438 +9 -0.0003290441 +10 0.0001209178 +11 0.0003800822 +12 0.0007371824 +13 0.001482618 +14 0.001965583 +15 0.002627764 +16 0.003815723 +17 0.004707582 +18 0.005905966 +19 0.007892745 +20 0.009453249 +21 0.01145749 +22 0.0146011 +23 0.01672255 +24 0.01924693 +25 0.0229299 +26 0.02365932 +27 0.024079 +28 0.0245698 +29 0.01644659 +30 0.005893976 +31 -0.008067234 +32 -0.04740699 +33 -0.09296277 +34 -0.1489531 +35 -0.3228719 +36 -0.6228819 +37 -0.4098087 +38 -0.1764283 +39 -0.1267408 +40 -0.07705335 +41 -0.02989472 +42 -0.01652593 +43 -0.003157135 +44 0.000758514 +45 0.002782322 +46 0.00480613 +47 0.002543824 +48 0.00130826 +49 7.269654e-05 +50 -0.0007712606 +51 -0.002084599 +52 -0.003397938 +53 -0.002410854 +54 -0.003982542 +55 -0.005554231 +56 -0.004513145 +57 -0.007300347 +58 -0.01008755 +59 -0.009044963 +Maximum potential change = 0.001401369 +Maximum charge distribution change = 0.002527046 + +Current early stop count is: 0 + +Starting outer iteration number: 321 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998862 +2 3.998145 +3 0 +4 3.999261 +5 3.997786 +6 0 +7 3.999661 +8 3.996986 +9 0 +10 4.000814 +11 3.995283 +12 0 +13 4.001032 +14 3.993354 +15 0 +16 4.001079 +17 3.990911 +18 0 +19 4.001753 +20 3.98694 +21 0 +22 4.003687 +23 3.980015 +24 0 +25 4.006517 +26 3.968659 +27 0 +28 4.011105 +29 3.94265 +30 0 +31 4.014963 +32 3.840924 +33 0 +34 4.008412 +35 3.082477 +36 0 +37 33.25302 +38 14.69649 +39 28.76361 +40 0 +41 14.06764 +42 28.54636 +43 0 +44 13.81509 +45 28.43216 +46 0 +47 13.78353 +48 28.41149 +49 0 +50 13.81183 +51 28.42171 +52 0 +53 13.8217 +54 28.42271 +55 0 +56 13.83569 +57 28.43253 +58 0 +59 13.84178 +60 28.45074 + +Charge difference profile (A^-1): +1 -1.383898e-05 +2 0.0006539772 +3 0 +4 -0.000403588 +5 0.0009988131 +6 0 +7 -0.0008123728 +8 0.001812292 +9 0 +10 -0.001956965 +11 0.003501614 +12 0 +13 -0.002183667 +14 0.005444933 +15 0 +16 -0.002221899 +17 0.007874101 +18 0 +19 -0.002904726 +20 0.01185851 +21 0 +22 -0.004830072 +23 0.01876938 +24 0 +25 -0.007668426 +26 0.03013974 +27 0 +28 -0.01224763 +29 0.05613517 +30 0 +31 -0.01611426 +32 0.1578748 +33 0 +34 -0.009554491 +35 0.9163079 +36 0 +37 -4.830453 +38 -0.8801932 +39 -0.3382236 +40 0 +41 -0.2572967 +42 -0.1237918 +43 0 +44 0.001209357 +45 -0.006768016 +46 0 +47 0.02681366 +48 0.01107665 +49 0 +50 0.004467486 +51 0.003678612 +52 0 +53 -0.01134887 +54 -0.0001376078 +55 0 +56 -0.01939236 +57 -0.007140691 +58 0 +59 -0.03142872 +60 -0.02816782 + + +Inner cycle number 1: +Max det_pot = 0.006885611 + +Inner cycle number 2: +Max det_pot = 0.001601698 + +Inner cycle number 3: +Max det_pot = 0.00145114 + +Inner cycle number 4: +Max det_pot = 0.001313946 + +Inner cycle number 5: +Max det_pot = 0.001189046 + +Inner cycle number 6: +Max det_pot = 0.001075458 + +Inner cycle number 7: +Max det_pot = 0.0009722601 + +Inner cycle number 8: +Max det_pot = 0.0008785872 + +Inner cycle number 9: +Max det_pot = 0.0007936293 + +Inner cycle number 10: +Max det_pot = 0.000716633 + +Inner cycle number 11: +Max det_pot = 0.0006468991 + +Inner cycle number 12: +Max det_pot = 0.0005837812 + +Inner cycle number 13: +Max det_pot = 0.0005266832 + +Inner cycle number 14: +Max det_pot = 0.0004750568 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009500777 +1 -0.0009384834 +2 -0.0009516869 +3 -0.0009473438 +4 -0.0008750941 +5 -0.0008448933 +6 -0.0007846439 +7 -0.0005918667 +8 -0.0004850863 +9 -0.0003238062 +10 0.000128406 +11 0.0003881534 +12 0.0007468312 +13 0.001495619 +14 0.001980266 +15 0.002645195 +16 0.003838041 +17 0.004732575 +18 0.00593456 +19 0.007927003 +20 0.009489174 +21 0.01149482 +22 0.01463998 +23 0.01675452 +24 0.01926818 +25 0.02293592 +26 0.02363198 +27 0.02400949 +28 0.02444716 +29 0.01624294 +30 0.005597987 +31 -0.00846775 +32 -0.04794063 +33 -0.09363387 +34 -0.1497614 +35 -0.3238457 +36 -0.624141 +37 -0.4107756 +38 -0.1771176 +39 -0.1272536 +40 -0.07738968 +41 -0.03005938 +42 -0.01663292 +43 -0.003206462 +44 0.0007492972 +45 0.002783204 +46 0.00481711 +47 0.002553333 +48 0.001316879 +49 8.042505e-05 +50 -0.0007701947 +51 -0.00208511 +52 -0.003400026 +53 -0.002417594 +54 -0.003991211 +55 -0.005564827 +56 -0.004527514 +57 -0.007317191 +58 -0.01010687 +59 -0.009067724 +Maximum potential change = 0.001399261 +Maximum charge distribution change = 0.00261677 + +Current early stop count is: 0 + +Starting outer iteration number: 322 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998864 +2 3.997952 +3 0 +4 3.999262 +5 3.997509 +6 0 +7 3.999662 +8 3.996633 +9 0 +10 4.000817 +11 3.994966 +12 0 +13 4.001036 +14 3.992996 +15 0 +16 4.001085 +17 3.990439 +18 0 +19 4.001764 +20 3.986369 +21 0 +22 4.003707 +23 3.979487 +24 0 +25 4.006548 +26 3.96799 +27 0 +28 4.011141 +29 3.941837 +30 0 +31 4.014988 +32 3.839904 +33 0 +34 4.008409 +35 3.081423 +36 0 +37 33.25242 +38 14.6957 +39 28.76362 +40 0 +41 14.06797 +42 28.5466 +43 0 +44 13.8152 +45 28.43223 +46 0 +47 13.78352 +48 28.41149 +49 0 +50 13.81179 +51 28.4217 +52 0 +53 13.82167 +54 28.4227 +55 0 +56 13.83567 +57 28.43252 +58 0 +59 13.84176 +60 28.45072 + +Charge difference profile (A^-1): +1 -1.541679e-05 +2 0.000846535 +3 0 +4 -0.0004050364 +5 0.001275663 +6 0 +7 -0.0008140839 +8 0.002165165 +9 0 +10 -0.001959664 +11 0.003819269 +12 0 +13 -0.002187664 +14 0.005802841 +15 0 +16 -0.002228215 +17 0.008345549 +18 0 +19 -0.002916087 +20 0.01242926 +21 0 +22 -0.004850373 +23 0.01929816 +24 0 +25 -0.007699578 +26 0.03080851 +27 0 +28 -0.01228412 +29 0.05694796 +30 0 +31 -0.01613989 +32 0.1588945 +33 0 +34 -0.009551599 +35 0.9173619 +36 0 +37 -4.82985 +38 -0.8794032 +39 -0.338228 +40 0 +41 -0.2576255 +42 -0.1240278 +43 0 +44 0.001100439 +45 -0.006836674 +46 0 +47 0.02682783 +48 0.01107576 +49 0 +50 0.004507824 +51 0.003692969 +52 0 +53 -0.01132367 +54 -0.0001258906 +55 0 +56 -0.01937143 +57 -0.007132224 +58 0 +59 -0.03141097 +60 -0.02815178 + + +Inner cycle number 1: +Max det_pot = 0.006882824 + +Inner cycle number 2: +Max det_pot = 0.001599395 + +Inner cycle number 3: +Max det_pot = 0.001449039 + +Inner cycle number 4: +Max det_pot = 0.001312033 + +Inner cycle number 5: +Max det_pot = 0.001187304 + +Inner cycle number 6: +Max det_pot = 0.001073875 + +Inner cycle number 7: +Max det_pot = 0.0009708229 + +Inner cycle number 8: +Max det_pot = 0.0008772831 + +Inner cycle number 9: +Max det_pot = 0.0007924471 + +Inner cycle number 10: +Max det_pot = 0.0007155619 + +Inner cycle number 11: +Max det_pot = 0.0006459294 + +Inner cycle number 12: +Max det_pot = 0.0005829037 + +Inner cycle number 13: +Max det_pot = 0.0005258896 + +Inner cycle number 14: +Max det_pot = 0.0004743394 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009486462 +1 -0.0009358723 +2 -0.0009501284 +3 -0.0009456565 +4 -0.0008713538 +5 -0.0008422769 +6 -0.0007816156 +7 -0.000586104 +8 -0.0004804468 +9 -0.0003184219 +10 0.0001368986 +11 0.0003964002 +12 0.0007566439 +13 0.00150976 +14 0.001995147 +15 0.002662824 +16 0.003861859 +17 0.004757789 +18 0.005963343 +19 0.007963014 +20 0.009525251 +21 0.01153217 +22 0.01468027 +23 0.01678633 +24 0.01928913 +25 0.02294341 +26 0.02360414 +27 0.02393932 +28 0.02432609 +29 0.01603859 +30 0.005301371 +31 -0.008865957 +32 -0.0484744 +33 -0.09430468 +34 -0.150566 +35 -0.3248164 +36 -0.6253983 +37 -0.4117417 +38 -0.1778072 +39 -0.1277668 +40 -0.07772643 +41 -0.03022447 +42 -0.01674025 +43 -0.003256023 +44 0.0007399593 +45 0.002784003 +46 0.004828047 +47 0.002562842 +48 0.001325507 +49 8.81729e-05 +50 -0.000769107 +51 -0.002085603 +52 -0.003402098 +53 -0.002424319 +54 -0.003999863 +55 -0.005575407 +56 -0.004541874 +57 -0.007334023 +58 -0.01012617 +59 -0.009090458 +Maximum potential change = 0.00139721 +Maximum charge distribution change = 0.001171155 + +Current early stop count is: 0 + +Starting outer iteration number: 323 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998865 +2 3.997893 +3 0 +4 3.999263 +5 3.997423 +6 0 +7 3.999664 +8 3.996524 +9 0 +10 4.000819 +11 3.994868 +12 0 +13 4.00104 +14 3.992886 +15 0 +16 4.001091 +17 3.990294 +18 0 +19 4.001775 +20 3.986196 +21 0 +22 4.003727 +23 3.979331 +24 0 +25 4.006578 +26 3.967794 +27 0 +28 4.011177 +29 3.941585 +30 0 +31 4.015013 +32 3.839553 +33 0 +34 4.008405 +35 3.080945 +36 0 +37 33.25188 +38 14.69496 +39 28.76364 +40 0 +41 14.0683 +42 28.54684 +43 0 +44 13.81532 +45 28.4323 +46 0 +47 13.78351 +48 28.4115 +49 0 +50 13.81176 +51 28.42168 +52 0 +53 13.82164 +54 28.42268 +55 0 +56 13.83565 +57 28.43251 +58 0 +59 13.84174 +60 28.4507 + +Charge difference profile (A^-1): +1 -1.692587e-05 +2 0.0009060205 +3 0 +4 -0.000406321 +5 0.001361394 +6 0 +7 -0.0008156091 +8 0.002274565 +9 0 +10 -0.001961956 +11 0.003916744 +12 0 +13 -0.002191288 +14 0.005912737 +15 0 +16 -0.002234291 +17 0.008491074 +18 0 +19 -0.002927113 +20 0.01260309 +21 0 +22 -0.004870086 +23 0.01945426 +24 0 +25 -0.007730073 +26 0.03100488 +27 0 +28 -0.0123202 +29 0.05719971 +30 0 +31 -0.01616505 +32 0.159246 +33 0 +34 -0.009547926 +35 0.9178403 +36 0 +37 -4.829305 +38 -0.8786599 +39 -0.3382514 +40 0 +41 -0.2579537 +42 -0.1242651 +43 0 +44 0.0009827038 +45 -0.00690898 +46 0 +47 0.02684144 +48 0.01107368 +49 0 +50 0.004542729 +51 0.003704773 +52 0 +53 -0.01129597 +54 -0.000113638 +55 0 +56 -0.01935358 +57 -0.007125411 +58 0 +59 -0.03139007 +60 -0.02813412 + + +Inner cycle number 1: +Max det_pot = 0.006880271 + +Inner cycle number 2: +Max det_pot = 0.001597136 + +Inner cycle number 3: +Max det_pot = 0.001446979 + +Inner cycle number 4: +Max det_pot = 0.001310157 + +Inner cycle number 5: +Max det_pot = 0.001185597 + +Inner cycle number 6: +Max det_pot = 0.001072323 + +Inner cycle number 7: +Max det_pot = 0.0009694138 + +Inner cycle number 8: +Max det_pot = 0.0008760047 + +Inner cycle number 9: +Max det_pot = 0.0007912881 + +Inner cycle number 10: +Max det_pot = 0.0007145119 + +Inner cycle number 11: +Max det_pot = 0.0006449787 + +Inner cycle number 12: +Max det_pot = 0.0005820435 + +Inner cycle number 13: +Max det_pot = 0.0005251117 + +Inner cycle number 14: +Max det_pot = 0.0004736362 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.000947092 +1 -0.0009331594 +2 -0.0009484725 +3 -0.0009438624 +4 -0.0008674695 +5 -0.0008395337 +6 -0.0007784565 +7 -0.0005801506 +8 -0.0004756549 +9 -0.0003129074 +10 0.0001455643 +11 0.0004047959 +12 0.0007666013 +13 0.001524104 +14 0.002010195 +15 0.002680624 +16 0.00388594 +17 0.004783186 +18 0.005992283 +19 0.007999274 +20 0.009561428 +21 0.01156951 +22 0.01472057 +23 0.01681797 +24 0.01930977 +25 0.02295058 +26 0.02357573 +27 0.02386846 +28 0.02420444 +29 0.01583352 +30 0.005004085 +31 -0.009264435 +32 -0.04900829 +33 -0.09497524 +34 -0.1513697 +35 -0.3257858 +36 -0.6266538 +37 -0.412707 +38 -0.178497 +39 -0.1282803 +40 -0.07806362 +41 -0.03039001 +42 -0.01684792 +43 -0.003305828 +44 0.0007304979 +45 0.002784718 +46 0.004838938 +47 0.002572351 +48 0.001334142 +49 9.593331e-05 +50 -0.000767999 +51 -0.002086075 +52 -0.003404152 +53 -0.00243103 +54 -0.004008502 +55 -0.005585975 +56 -0.004556227 +57 -0.007350841 +58 -0.01014545 +59 -0.009113163 +Maximum potential change = 0.001395198 +Maximum charge distribution change = 0.0008258983 + +Current early stop count is: 0 + +Starting outer iteration number: 324 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998867 +2 3.997874 +3 0 +4 3.999265 +5 3.997396 +6 0 +7 3.999666 +8 3.996488 +9 0 +10 4.000821 +11 3.994837 +12 0 +13 4.001043 +14 3.992851 +15 0 +16 4.001098 +17 3.990246 +18 0 +19 4.001787 +20 3.98614 +21 0 +22 4.003747 +23 3.979285 +24 0 +25 4.006609 +26 3.967737 +27 0 +28 4.011213 +29 3.9415 +30 0 +31 4.015039 +32 3.839398 +33 0 +34 4.008401 +35 3.080637 +36 0 +37 33.25135 +38 14.69423 +39 28.76367 +40 0 +41 14.06863 +42 28.54707 +43 0 +44 13.81544 +45 28.43237 +46 0 +47 13.7835 +48 28.4115 +49 0 +50 13.81173 +51 28.42167 +52 0 +53 13.82162 +54 28.42267 +55 0 +56 13.83564 +57 28.43251 +58 0 +59 13.84172 +60 28.45069 + +Charge difference profile (A^-1): +1 -1.861397e-05 +2 0.0009247584 +3 0 +4 -0.000407766 +5 0.001389203 +6 0 +7 -0.0008172975 +8 0.002310695 +9 0 +10 -0.001964354 +11 0.003947965 +12 0 +13 -0.002195032 +14 0.00594809 +15 0 +16 -0.002240536 +17 0.008538965 +18 0 +19 -0.002938295 +20 0.01265864 +21 0 +22 -0.00488988 +23 0.01949943 +24 0 +25 -0.007760604 +26 0.03106145 +27 0 +28 -0.01235633 +29 0.05728523 +30 0 +31 -0.01619024 +32 0.1594002 +33 0 +34 -0.00954426 +35 0.9181479 +36 0 +37 -4.828782 +38 -0.8779333 +39 -0.33828 +40 0 +41 -0.2582814 +42 -0.1245032 +43 0 +44 0.0008604049 +45 -0.00698333 +46 0 +47 0.02685191 +48 0.01106936 +49 0 +50 0.004571733 +51 0.003714599 +52 0 +53 -0.01127031 +54 -0.0001033453 +55 0 +56 -0.01934015 +57 -0.007120594 +58 0 +59 -0.03137065 +60 -0.02811712 + + +Inner cycle number 1: +Max det_pot = 0.006878022 + +Inner cycle number 2: +Max det_pot = 0.001594899 + +Inner cycle number 3: +Max det_pot = 0.001444939 + +Inner cycle number 4: +Max det_pot = 0.001308298 + +Inner cycle number 5: +Max det_pot = 0.001183906 + +Inner cycle number 6: +Max det_pot = 0.001070786 + +Inner cycle number 7: +Max det_pot = 0.0009680179 + +Inner cycle number 8: +Max det_pot = 0.0008747382 + +Inner cycle number 9: +Max det_pot = 0.0007901399 + +Inner cycle number 10: +Max det_pot = 0.0007134718 + +Inner cycle number 11: +Max det_pot = 0.000644037 + +Inner cycle number 12: +Max det_pot = 0.0005811915 + +Inner cycle number 13: +Max det_pot = 0.0005243411 + +Inner cycle number 14: +Max det_pot = 0.0004729396 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009454351 +1 -0.0009304647 +2 -0.0009467309 +3 -0.0009419745 +4 -0.0008636131 +5 -0.0008366801 +6 -0.0007751815 +7 -0.0005742244 +8 -0.0004707314 +9 -0.0003072761 +10 0.0001542069 +11 0.0004133217 +12 0.0007766883 +13 0.001538429 +14 0.00202539 +15 0.002698576 +16 0.003909995 +17 0.004808739 +18 0.006021357 +19 0.00803543 +20 0.009597673 +21 0.01160682 +22 0.01476055 +23 0.01684938 +24 0.01933006 +25 0.02295702 +26 0.02354673 +27 0.02379688 +28 0.02408172 +29 0.01562769 +30 0.004706099 +31 -0.009663774 +32 -0.04954235 +33 -0.0956456 +34 -0.152173 +35 -0.3267544 +36 -0.6279074 +37 -0.4136715 +38 -0.1791871 +39 -0.1287942 +40 -0.07840124 +41 -0.03055599 +42 -0.01695593 +43 -0.003355883 +44 0.0007209116 +45 0.002785346 +46 0.004849781 +47 0.002581858 +48 0.001342778 +49 0.0001036988 +50 -0.0007668718 +51 -0.002086531 +52 -0.00340619 +53 -0.002437728 +54 -0.004017132 +55 -0.005596536 +56 -0.004570574 +57 -0.007367645 +58 -0.01016472 +59 -0.00913584 +Maximum potential change = 0.001393205 +Maximum charge distribution change = 0.0008072853 + +Current early stop count is: 0 + +Starting outer iteration number: 325 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998869 +2 3.997871 +3 0 +4 3.999266 +5 3.99739 +6 0 +7 3.999667 +8 3.996479 +9 0 +10 4.000824 +11 3.99483 +12 0 +13 4.001047 +14 3.992843 +15 0 +16 4.001104 +17 3.990234 +18 0 +19 4.001798 +20 3.986128 +21 0 +22 4.003767 +23 3.979281 +24 0 +25 4.00664 +26 3.967731 +27 0 +28 4.01125 +29 3.941475 +30 0 +31 4.015064 +32 3.839315 +33 0 +34 4.008398 +35 3.080391 +36 0 +37 33.25085 +38 14.69352 +39 28.7637 +40 0 +41 14.06896 +42 28.54731 +43 0 +44 13.81556 +45 28.43244 +46 0 +47 13.78348 +48 28.4115 +49 0 +50 13.8117 +51 28.42166 +52 0 +53 13.82159 +54 28.42266 +55 0 +56 13.83563 +57 28.43251 +58 0 +59 13.8417 +60 28.45067 + +Charge difference profile (A^-1): +1 -2.032612e-05 +2 0.0009276111 +3 0 +4 -0.000409261 +5 0.001394961 +6 0 +7 -0.0008190599 +8 0.002319357 +9 0 +10 -0.001966811 +11 0.00395441 +12 0 +13 -0.002198854 +14 0.00595561 +15 0 +16 -0.002246904 +17 0.008550564 +18 0 +19 -0.002949625 +20 0.01267083 +21 0 +22 -0.004909798 +23 0.01950415 +24 0 +25 -0.007791234 +26 0.03106776 +27 0 +28 -0.01239253 +29 0.05731031 +30 0 +31 -0.01621549 +32 0.1594831 +33 0 +34 -0.009540734 +35 0.9183937 +36 0 +37 -4.828277 +38 -0.8772153 +39 -0.3383108 +40 0 +41 -0.2586096 +42 -0.1247414 +43 0 +44 0.0007405286 +45 -0.007055983 +46 0 +47 0.0268679 +48 0.01106601 +49 0 +50 0.004603096 +51 0.003725037 +52 0 +53 -0.01124626 +54 -9.407749e-05 +55 0 +56 -0.01932896 +57 -0.007116368 +58 0 +59 -0.03135119 +60 -0.0281014 + + +Inner cycle number 1: +Max det_pot = 0.00687611 + +Inner cycle number 2: +Max det_pot = 0.001592681 + +Inner cycle number 3: +Max det_pot = 0.001442916 + +Inner cycle number 4: +Max det_pot = 0.001306455 + +Inner cycle number 5: +Max det_pot = 0.001182229 + +Inner cycle number 6: +Max det_pot = 0.001069262 + +Inner cycle number 7: +Max det_pot = 0.0009666343 + +Inner cycle number 8: +Max det_pot = 0.0008734829 + +Inner cycle number 9: +Max det_pot = 0.0007890019 + +Inner cycle number 10: +Max det_pot = 0.0007124408 + +Inner cycle number 11: +Max det_pot = 0.0006431036 + +Inner cycle number 12: +Max det_pot = 0.0005803469 + +Inner cycle number 13: +Max det_pot = 0.0005235773 + +Inner cycle number 14: +Max det_pot = 0.0004722492 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009436937 +1 -0.0009278326 +2 -0.0009449153 +3 -0.0009400045 +4 -0.0008598468 +5 -0.000833732 +6 -0.0007718052 +7 -0.0005684033 +8 -0.000465696 +9 -0.000301541 +10 0.0001627571 +11 0.0004219597 +12 0.0007868901 +13 0.001552657 +14 0.002040713 +15 0.002716662 +16 0.003933919 +17 0.004834422 +18 0.006050544 +19 0.008071357 +20 0.009633953 +21 0.01164408 +22 0.01480008 +23 0.01688054 +24 0.01934998 +25 0.02296259 +26 0.0235171 +27 0.02372455 +28 0.02395776 +29 0.01542107 +30 0.004407385 +31 -0.01006417 +32 -0.0500766 +33 -0.09631579 +34 -0.1529763 +35 -0.3277224 +36 -0.6291594 +37 -0.4146353 +38 -0.1798775 +39 -0.1293084 +40 -0.07873929 +41 -0.03072241 +42 -0.0170643 +43 -0.003406184 +44 0.0007112015 +45 0.002785892 +46 0.004860583 +47 0.002591364 +48 0.001351419 +49 0.0001114736 +50 -0.0007657251 +51 -0.002086969 +52 -0.003408214 +53 -0.002444413 +54 -0.004025753 +55 -0.005607093 +56 -0.004584914 +57 -0.007384437 +58 -0.01018396 +59 -0.009158489 +Maximum potential change = 0.00139123 +Maximum charge distribution change = 0.0007978277 + +Current early stop count is: 0 + +Starting outer iteration number: 326 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998871 +2 3.997877 +3 0 +4 3.999268 +5 3.997396 +6 0 +7 3.999669 +8 3.996485 +9 0 +10 4.000827 +11 3.994837 +12 0 +13 4.001051 +14 3.99285 +15 0 +16 4.001111 +17 3.990242 +18 0 +19 4.00181 +20 3.986138 +21 0 +22 4.003787 +23 3.979297 +24 0 +25 4.006671 +26 3.96775 +27 0 +28 4.011286 +29 3.941481 +30 0 +31 4.015089 +32 3.839269 +33 0 +34 4.008395 +35 3.080177 +36 0 +37 33.25034 +38 14.6928 +39 28.76373 +40 0 +41 14.06928 +42 28.54755 +43 0 +44 13.81568 +45 28.43252 +46 0 +47 13.78347 +48 28.41151 +49 0 +50 13.81166 +51 28.42165 +52 0 +53 13.82157 +54 28.42265 +55 0 +56 13.83562 +57 28.4325 +58 0 +59 13.84168 +60 28.45065 + +Charge difference profile (A^-1): +1 -2.216365e-05 +2 0.0009217299 +3 0 +4 -0.0004109302 +5 0.001388852 +6 0 +7 -0.0008210294 +8 0.002313464 +9 0 +10 -0.001969474 +11 0.003947806 +12 0 +13 -0.002202903 +14 0.005948462 +15 0 +16 -0.002253547 +17 0.008543034 +18 0 +19 -0.002961271 +20 0.01266055 +21 0 +22 -0.004930021 +23 0.01948808 +24 0 +25 -0.007822152 +26 0.0310487 +27 0 +28 -0.012429 +29 0.05730421 +30 0 +31 -0.01624101 +32 0.1595295 +33 0 +34 -0.009537564 +35 0.9186077 +36 0 +37 -4.82777 +38 -0.8765006 +39 -0.3383415 +40 0 +41 -0.258935 +42 -0.1249783 +43 0 +44 0.0006214973 +45 -0.00712846 +46 0 +47 0.02688234 +48 0.01106273 +49 0 +50 0.004636948 +51 0.003737183 +52 0 +53 -0.01121778 +54 -8.352178e-05 +55 0 +56 -0.01931513 +57 -0.007111315 +58 0 +59 -0.03132984 +60 -0.02808494 + + +Inner cycle number 1: +Max det_pot = 0.006874568 + +Inner cycle number 2: +Max det_pot = 0.001590468 + +Inner cycle number 3: +Max det_pot = 0.001440898 + +Inner cycle number 4: +Max det_pot = 0.001304617 + +Inner cycle number 5: +Max det_pot = 0.001180557 + +Inner cycle number 6: +Max det_pot = 0.001067742 + +Inner cycle number 7: +Max det_pot = 0.0009652541 + +Inner cycle number 8: +Max det_pot = 0.0008722308 + +Inner cycle number 9: +Max det_pot = 0.0007878668 + +Inner cycle number 10: +Max det_pot = 0.0007114125 + +Inner cycle number 11: +Max det_pot = 0.0006421726 + +Inner cycle number 12: +Max det_pot = 0.0005795045 + +Inner cycle number 13: +Max det_pot = 0.0005228155 + +Inner cycle number 14: +Max det_pot = 0.0004715606 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.000941886 +1 -0.000925285 +2 -0.0009430374 +3 -0.0009379656 +4 -0.0008562007 +5 -0.0008307053 +6 -0.0007683432 +7 -0.0005627242 +8 -0.0004605683 +9 -0.0002957165 +10 0.0001711824 +11 0.0004306921 +12 0.0007971908 +13 0.00156675 +14 0.002056143 +15 0.002734862 +16 0.003957663 +17 0.004860211 +18 0.00607982 +19 0.008106998 +20 0.009670239 +21 0.01168126 +22 0.01483912 +23 0.01691143 +24 0.0193695 +25 0.02296722 +26 0.02348681 +27 0.02365145 +28 0.02383249 +29 0.01521361 +30 0.004107912 +31 -0.01046572 +32 -0.0506111 +33 -0.09698585 +34 -0.1537796 +35 -0.3286897 +36 -0.6304095 +37 -0.4155983 +38 -0.1805681 +39 -0.1298229 +40 -0.07907777 +41 -0.03088927 +42 -0.017173 +43 -0.003456729 +44 0.0007013675 +45 0.002786354 +46 0.00487134 +47 0.00260087 +48 0.001360065 +49 0.0001192608 +50 -0.0007645577 +51 -0.002087387 +52 -0.003410217 +53 -0.002451084 +54 -0.004034363 +55 -0.005617642 +56 -0.004599248 +57 -0.007401214 +58 -0.01020318 +59 -0.009181111 +Maximum potential change = 0.001389259 +Maximum charge distribution change = 0.0007941629 + +Current early stop count is: 0 + +Starting outer iteration number: 327 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998873 +2 3.997889 +3 0 +4 3.99927 +5 3.997411 +6 0 +7 3.999672 +8 3.996502 +9 0 +10 4.000829 +11 3.994853 +12 0 +13 4.001056 +14 3.992868 +15 0 +16 4.001118 +17 3.990263 +18 0 +19 4.001822 +20 3.986165 +21 0 +22 4.003808 +23 3.979328 +24 0 +25 4.006702 +26 3.967787 +27 0 +28 4.011323 +29 3.941509 +30 0 +31 4.015115 +32 3.839249 +33 0 +34 4.008392 +35 3.079986 +36 0 +37 33.24982 +38 14.69208 +39 28.76376 +40 0 +41 14.06961 +42 28.54778 +43 0 +44 13.8158 +45 28.43259 +46 0 +47 13.78345 +48 28.41151 +49 0 +50 13.81163 +51 28.42164 +52 0 +53 13.82154 +54 28.42264 +55 0 +56 13.8356 +57 28.4325 +58 0 +59 13.84166 +60 28.45064 + +Charge difference profile (A^-1): +1 -2.412522e-05 +2 0.0009092249 +3 0 +4 -0.0004127681 +5 0.001373852 +6 0 +7 -0.0008231975 +8 0.002296784 +9 0 +10 -0.001972344 +11 0.003931567 +12 0 +13 -0.002207173 +14 0.005930478 +15 0 +16 -0.002260451 +17 0.008521398 +18 0 +19 -0.002973217 +20 0.0126339 +21 0 +22 -0.004950542 +23 0.01945695 +24 0 +25 -0.007853345 +26 0.03101152 +27 0 +28 -0.01246571 +29 0.05727566 +30 0 +31 -0.01626676 +32 0.1595499 +33 0 +34 -0.009534738 +35 0.9187987 +36 0 +37 -4.827248 +38 -0.8757829 +39 -0.3383691 +40 0 +41 -0.2592596 +42 -0.1252147 +43 0 +44 0.000500695 +45 -0.007201489 +46 0 +47 0.02689546 +48 0.01105872 +49 0 +50 0.004670755 +51 0.003749388 +52 0 +53 -0.01118846 +54 -7.306229e-05 +55 0 +56 -0.01930138 +57 -0.007106367 +58 0 +59 -0.03131017 +60 -0.02806888 + + +Inner cycle number 1: +Max det_pot = 0.006873409 + +Inner cycle number 2: +Max det_pot = 0.001588253 + +Inner cycle number 3: +Max det_pot = 0.001438878 + +Inner cycle number 4: +Max det_pot = 0.001302777 + +Inner cycle number 5: +Max det_pot = 0.001178883 + +Inner cycle number 6: +Max det_pot = 0.001066221 + +Inner cycle number 7: +Max det_pot = 0.0009638729 + +Inner cycle number 8: +Max det_pot = 0.0008709777 + +Inner cycle number 9: +Max det_pot = 0.0007867308 + +Inner cycle number 10: +Max det_pot = 0.0007103834 + +Inner cycle number 11: +Max det_pot = 0.000641241 + +Inner cycle number 12: +Max det_pot = 0.0005786615 + +Inner cycle number 13: +Max det_pot = 0.0005220531 + +Inner cycle number 14: +Max det_pot = 0.0004708715 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009400298 +1 -0.0009228372 +2 -0.000941109 +3 -0.0009358706 +4 -0.0008526949 +5 -0.000827616 +6 -0.0007648112 +7 -0.0005572122 +8 -0.0004553676 +9 -0.0002898172 +10 0.0001794614 +11 0.0004395014 +12 0.0008075745 +13 0.001580685 +14 0.002071661 +15 0.002753155 +16 0.003981193 +17 0.004886079 +18 0.006109159 +19 0.008142312 +20 0.0097065 +21 0.01171835 +22 0.01487762 +23 0.01694201 +24 0.0193886 +25 0.02297087 +26 0.02345583 +27 0.02357755 +28 0.02370586 +29 0.0150053 +30 0.00380765 +31 -0.01086847 +32 -0.05114588 +33 -0.09765581 +34 -0.1545831 +35 -0.3296564 +36 -0.6316579 +37 -0.4165605 +38 -0.181259 +39 -0.1303378 +40 -0.07941667 +41 -0.03105657 +42 -0.01728205 +43 -0.00350752 +44 0.0006914089 +45 0.002786731 +46 0.004882053 +47 0.002610374 +48 0.001368717 +49 0.0001270601 +50 -0.0007633697 +51 -0.002087785 +52 -0.0034122 +53 -0.002457741 +54 -0.004042963 +55 -0.005628184 +56 -0.004613575 +57 -0.007417979 +58 -0.01022238 +59 -0.009203705 +Maximum potential change = 0.001387288 +Maximum charge distribution change = 0.0007974103 + +Current early stop count is: 0 + +Starting outer iteration number: 328 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998874 +2 3.997909 +3 0 +4 3.999272 +5 3.997435 +6 0 +7 3.999674 +8 3.996529 +9 0 +10 4.000832 +11 3.994879 +12 0 +13 4.00106 +14 3.992897 +15 0 +16 4.001125 +17 3.990299 +18 0 +19 4.001834 +20 3.986207 +21 0 +22 4.003828 +23 3.979374 +24 0 +25 4.006733 +26 3.967842 +27 0 +28 4.01136 +29 3.94156 +30 0 +31 4.015141 +32 3.839254 +33 0 +34 4.008389 +35 3.079817 +36 0 +37 33.24931 +38 14.69137 +39 28.76379 +40 0 +41 14.06993 +42 28.54802 +43 0 +44 13.81592 +45 28.43266 +46 0 +47 13.78344 +48 28.41151 +49 0 +50 13.81159 +51 28.42163 +52 0 +53 13.82151 +54 28.42263 +55 0 +56 13.83559 +57 28.43249 +58 0 +59 13.84164 +60 28.45062 + +Charge difference profile (A^-1): +1 -2.612041e-05 +2 0.0008900442 +3 0 +4 -0.0004146952 +5 0.001349961 +6 0 +7 -0.0008254902 +8 0.002269389 +9 0 +10 -0.001975344 +11 0.003905768 +12 0 +13 -0.002211594 +14 0.005901744 +15 0 +16 -0.002267553 +17 0.008485795 +18 0 +19 -0.002985404 +20 0.01259114 +21 0 +22 -0.004971303 +23 0.01941105 +24 0 +25 -0.007884761 +26 0.03095671 +27 0 +28 -0.01250261 +29 0.05722514 +30 0 +31 -0.01629272 +32 0.1595448 +33 0 +34 -0.009532217 +35 0.9189675 +36 0 +37 -4.826742 +38 -0.8750729 +39 -0.3383984 +40 0 +41 -0.2595839 +42 -0.1254509 +43 0 +44 0.000381319 +45 -0.007273784 +46 0 +47 0.02691075 +48 0.0110553 +49 0 +50 0.004706424 +51 0.003762339 +52 0 +53 -0.01116033 +54 -6.312883e-05 +55 0 +56 -0.01928767 +57 -0.007101059 +58 0 +59 -0.03128997 +60 -0.02805347 + + +Inner cycle number 1: +Max det_pot = 0.006872649 + +Inner cycle number 2: +Max det_pot = 0.001586056 + +Inner cycle number 3: +Max det_pot = 0.001436875 + +Inner cycle number 4: +Max det_pot = 0.001300953 + +Inner cycle number 5: +Max det_pot = 0.001177223 + +Inner cycle number 6: +Max det_pot = 0.001064712 + +Inner cycle number 7: +Max det_pot = 0.000962503 + +Inner cycle number 8: +Max det_pot = 0.0008697349 + +Inner cycle number 9: +Max det_pot = 0.0007856041 + +Inner cycle number 10: +Max det_pot = 0.0007093627 + +Inner cycle number 11: +Max det_pot = 0.000640317 + +Inner cycle number 12: +Max det_pot = 0.0005778255 + +Inner cycle number 13: +Max det_pot = 0.0005212971 + +Inner cycle number 14: +Max det_pot = 0.0004701881 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009381419 +1 -0.0009205055 +2 -0.0009391424 +3 -0.0009337324 +4 -0.0008493507 +5 -0.0008244803 +6 -0.000761225 +7 -0.0005518928 +8 -0.000450113 +9 -0.0002838579 +10 0.0001875719 +11 0.0004483695 +12 0.0008180248 +13 0.001594436 +14 0.002087246 +15 0.002771521 +16 0.004004474 +17 0.004912002 +18 0.006138539 +19 0.008177261 +20 0.009742706 +21 0.01175532 +22 0.01491557 +23 0.01697226 +24 0.01940724 +25 0.02297351 +26 0.02342413 +27 0.02350282 +28 0.02357781 +29 0.01479609 +30 0.003506567 +31 -0.01127247 +32 -0.05168099 +33 -0.09832572 +34 -0.1553867 +35 -0.3306226 +36 -0.6329045 +37 -0.417522 +38 -0.1819502 +39 -0.1308531 +40 -0.079756 +41 -0.03122432 +42 -0.01739144 +43 -0.003558557 +44 0.000681326 +45 0.002787024 +46 0.004892723 +47 0.002619876 +48 0.001377375 +49 0.000134874 +50 -0.0007621606 +51 -0.002088162 +52 -0.003414164 +53 -0.002464386 +54 -0.004051552 +55 -0.005638718 +56 -0.004627895 +57 -0.007434729 +58 -0.01024156 +59 -0.009226271 +Maximum potential change = 0.001385332 +Maximum charge distribution change = 0.0007888349 + +Current early stop count is: 0 + +Starting outer iteration number: 329 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998877 +2 3.997936 +3 0 +4 3.999274 +5 3.99747 +6 0 +7 3.999676 +8 3.99657 +9 0 +10 4.000836 +11 3.994917 +12 0 +13 4.001065 +14 3.992939 +15 0 +16 4.001132 +17 3.990352 +18 0 +19 4.001846 +20 3.98627 +21 0 +22 4.00385 +23 3.979438 +24 0 +25 4.006765 +26 3.967919 +27 0 +28 4.011397 +29 3.941638 +30 0 +31 4.015167 +32 3.839291 +33 0 +34 4.008387 +35 3.079677 +36 0 +37 33.24882 +38 14.69067 +39 28.76382 +40 0 +41 14.07025 +42 28.54826 +43 0 +44 13.81604 +45 28.43274 +46 0 +47 13.78342 +48 28.41152 +49 0 +50 13.81156 +51 28.42161 +52 0 +53 13.82148 +54 28.42262 +55 0 +56 13.83557 +57 28.43248 +58 0 +59 13.84162 +60 28.45061 + +Charge difference profile (A^-1): +1 -2.823449e-05 +2 0.0008626789 +3 0 +4 -0.0004168064 +5 0.001315069 +6 0 +7 -0.0008280058 +8 0.002228672 +9 0 +10 -0.001978572 +11 0.00386809 +12 0 +13 -0.002216265 +14 0.005859628 +15 0 +16 -0.00227496 +17 0.008432758 +18 0 +19 -0.002997946 +20 0.01252821 +21 0 +22 -0.004992413 +23 0.01934662 +24 0 +25 -0.00791651 +26 0.03087968 +27 0 +28 -0.01253983 +29 0.05714704 +30 0 +31 -0.01631901 +32 0.1595078 +33 0 +34 -0.009530126 +35 0.9191083 +36 0 +37 -4.826249 +38 -0.8743722 +39 -0.33843 +40 0 +41 -0.2599074 +42 -0.1256869 +43 0 +44 0.0002613634 +45 -0.007346548 +46 0 +47 0.02692561 +48 0.01105223 +49 0 +50 0.004743831 +51 0.003776183 +52 0 +53 -0.01113115 +54 -5.247501e-05 +55 0 +56 -0.01927196 +57 -0.007094595 +58 0 +59 -0.03126798 +60 -0.0280376 + + +Inner cycle number 1: +Max det_pot = 0.006872332 + +Inner cycle number 2: +Max det_pot = 0.001583875 + +Inner cycle number 3: +Max det_pot = 0.001434886 + +Inner cycle number 4: +Max det_pot = 0.001299141 + +Inner cycle number 5: +Max det_pot = 0.001175575 + +Inner cycle number 6: +Max det_pot = 0.001063215 + +Inner cycle number 7: +Max det_pot = 0.000961143 + +Inner cycle number 8: +Max det_pot = 0.000868501 + +Inner cycle number 9: +Max det_pot = 0.0007844856 + +Inner cycle number 10: +Max det_pot = 0.0007083495 + +Inner cycle number 11: +Max det_pot = 0.0006393996 + +Inner cycle number 12: +Max det_pot = 0.0005769955 + +Inner cycle number 13: +Max det_pot = 0.0005205465 + +Inner cycle number 14: +Max det_pot = 0.0004695096 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009362408 +1 -0.0009183127 +2 -0.000937151 +3 -0.0009315656 +4 -0.0008461979 +5 -0.000821316 +6 -0.0007576023 +7 -0.0005468025 +8 -0.0004448254 +9 -0.0002778553 +10 0.0001954818 +11 0.0004572775 +12 0.0008285235 +13 0.001607965 +14 0.002102878 +15 0.002789937 +16 0.004027459 +17 0.004937951 +18 0.006167931 +19 0.008211788 +20 0.009778824 +21 0.01179215 +22 0.01495289 +23 0.01700215 +24 0.0194254 +25 0.02297507 +26 0.02339167 +27 0.02342722 +28 0.02344828 +29 0.01458595 +30 0.003204626 +31 -0.0116778 +32 -0.05221647 +33 -0.09899562 +34 -0.1561907 +35 -0.3315883 +36 -0.6341493 +37 -0.4184827 +38 -0.1826416 +39 -0.1313687 +40 -0.08009575 +41 -0.0313925 +42 -0.01750117 +43 -0.003609838 +44 0.0006711183 +45 0.002787234 +46 0.00490335 +47 0.002629378 +48 0.001386041 +49 0.0001427047 +50 -0.0007609298 +51 -0.002088519 +52 -0.003416108 +53 -0.002471016 +54 -0.004060129 +55 -0.005649241 +56 -0.004642208 +57 -0.007451464 +58 -0.01026072 +59 -0.009248811 +Maximum potential change = 0.00138339 +Maximum charge distribution change = 0.0007786066 + +Current early stop count is: 0 + +Starting outer iteration number: 330 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998879 +2 3.997976 +3 0 +4 3.999276 +5 3.997522 +6 0 +7 3.999679 +8 3.996631 +9 0 +10 4.000839 +11 3.994973 +12 0 +13 4.00107 +14 3.993002 +15 0 +16 4.00114 +17 3.990432 +18 0 +19 4.001859 +20 3.986365 +21 0 +22 4.003871 +23 3.979532 +24 0 +25 4.006797 +26 3.968031 +27 0 +28 4.011435 +29 3.941759 +30 0 +31 4.015194 +32 3.839378 +33 0 +34 4.008386 +35 3.07958 +36 0 +37 33.24833 +38 14.68998 +39 28.76385 +40 0 +41 14.07058 +42 28.54849 +43 0 +44 13.81616 +45 28.43281 +46 0 +47 13.78341 +48 28.41152 +49 0 +50 13.81152 +51 28.4216 +52 0 +53 13.82145 +54 28.42261 +55 0 +56 13.83556 +57 28.43248 +58 0 +59 13.84159 +60 28.45059 + +Charge difference profile (A^-1): +1 -3.044798e-05 +2 0.0008227877 +3 0 +4 -0.0004190851 +5 0.001263121 +6 0 +7 -0.0008307308 +8 0.002167172 +9 0 +10 -0.001982014 +11 0.003811871 +12 0 +13 -0.002221173 +14 0.00579659 +15 0 +16 -0.002282663 +17 0.008352425 +18 0 +19 -0.003010833 +20 0.01243349 +21 0 +22 -0.005013867 +23 0.01925296 +24 0 +25 -0.007948588 +26 0.03076736 +27 0 +28 -0.01257738 +29 0.05702563 +30 0 +31 -0.01634565 +32 0.1594206 +33 0 +34 -0.009528472 +35 0.9192052 +36 0 +37 -4.825762 +38 -0.8736771 +39 -0.3384624 +40 0 +41 -0.2602304 +42 -0.1259229 +43 0 +44 0.0001391556 +45 -0.007420598 +46 0 +47 0.02693884 +48 0.01104848 +49 0 +50 0.004779639 +51 0.003789334 +52 0 +53 -0.01110231 +54 -4.185519e-05 +55 0 +56 -0.01925598 +57 -0.007087995 +58 0 +59 -0.03124588 +60 -0.02802144 + + +Inner cycle number 1: +Max det_pot = 0.006872547 + +Inner cycle number 2: +Max det_pot = 0.001581707 + +Inner cycle number 3: +Max det_pot = 0.001432908 + +Inner cycle number 4: +Max det_pot = 0.00129734 + +Inner cycle number 5: +Max det_pot = 0.001173937 + +Inner cycle number 6: +Max det_pot = 0.001061725 + +Inner cycle number 7: +Max det_pot = 0.0009597907 + +Inner cycle number 8: +Max det_pot = 0.0008672742 + +Inner cycle number 9: +Max det_pot = 0.0007833735 + +Inner cycle number 10: +Max det_pot = 0.0007073421 + +Inner cycle number 11: +Max det_pot = 0.0006384876 + +Inner cycle number 12: +Max det_pot = 0.0005761703 + +Inner cycle number 13: +Max det_pot = 0.0005198002 + +Inner cycle number 14: +Max det_pot = 0.0004688351 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009343477 +1 -0.0009162998 +2 -0.0009351508 +3 -0.0009293872 +4 -0.0008432913 +5 -0.000818144 +6 -0.0007539643 +7 -0.0005420083 +8 -0.0004395293 +9 -0.0002718294 +10 0.0002031319 +11 0.0004662024 +12 0.000839049 +13 0.001621207 +14 0.002118529 +15 0.002808377 +16 0.004050058 +17 0.004963892 +18 0.006197303 +19 0.008245788 +20 0.009814815 +21 0.01182879 +22 0.01498951 +23 0.01703163 +24 0.01944304 +25 0.02297544 +26 0.0233584 +27 0.02335072 +28 0.02331713 +29 0.01437482 +30 0.002901784 +31 -0.01208463 +32 -0.05275238 +33 -0.09966556 +34 -0.1569951 +35 -0.3325538 +36 -0.6353924 +37 -0.4194427 +38 -0.1833334 +39 -0.1318846 +40 -0.08043592 +41 -0.03156112 +42 -0.01761125 +43 -0.003661368 +44 0.0006607847 +45 0.002787358 +46 0.004913931 +47 0.002638877 +48 0.001394713 +49 0.0001505498 +50 -0.0007596779 +51 -0.002088855 +52 -0.003418031 +53 -0.002477633 +54 -0.004068694 +55 -0.005659755 +56 -0.004656513 +57 -0.007468184 +58 -0.01027986 +59 -0.009271323 +Maximum potential change = 0.001381459 +Maximum charge distribution change = 0.0007723476 + +Current early stop count is: 0 + +Starting outer iteration number: 331 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998881 +2 3.99804 +3 0 +4 3.999279 +5 3.997606 +6 0 +7 3.999682 +8 3.996733 +9 0 +10 4.000843 +11 3.995065 +12 0 +13 4.001075 +14 3.993105 +15 0 +16 4.001148 +17 3.990565 +18 0 +19 4.001873 +20 3.986521 +21 0 +22 4.003893 +23 3.979682 +24 0 +25 4.006829 +26 3.968212 +27 0 +28 4.011473 +29 3.941964 +30 0 +31 4.015221 +32 3.839562 +33 0 +34 4.008385 +35 3.079567 +36 0 +37 33.24787 +38 14.6893 +39 28.76389 +40 0 +41 14.0709 +42 28.54873 +43 0 +44 13.81629 +45 28.43288 +46 0 +47 13.7834 +48 28.41153 +49 0 +50 13.81149 +51 28.42159 +52 0 +53 13.82142 +54 28.4226 +55 0 +56 13.83554 +57 28.43247 +58 0 +59 13.84157 +60 28.45058 + +Charge difference profile (A^-1): +1 -3.271477e-05 +2 0.0007589507 +3 0 +4 -0.0004215157 +5 0.001178479 +6 0 +7 -0.0008336691 +8 0.002065774 +9 0 +10 -0.001985663 +11 0.003720044 +12 0 +13 -0.002226325 +14 0.005693368 +15 0 +16 -0.002290705 +17 0.008219654 +18 0 +19 -0.003024129 +20 0.01227761 +21 0 +22 -0.005035716 +23 0.01910301 +24 0 +25 -0.007981066 +26 0.03058697 +27 0 +28 -0.01261539 +29 0.05682074 +30 0 +31 -0.0163728 +32 0.1592366 +33 0 +34 -0.00952738 +35 0.9192179 +36 0 +37 -4.825295 +38 -0.8729942 +39 -0.3384987 +40 0 +41 -0.2605535 +42 -0.1261594 +43 0 +44 1.595453e-05 +45 -0.007495 +46 0 +47 0.02695248 +48 0.01104445 +49 0 +50 0.004815013 +51 0.00380222 +52 0 +53 -0.01107447 +54 -3.176392e-05 +55 0 +56 -0.01924141 +57 -0.00708182 +58 0 +59 -0.03122527 +60 -0.02800601 + + +Inner cycle number 1: +Max det_pot = 0.006873514 + +Inner cycle number 2: +Max det_pot = 0.00157956 + +Inner cycle number 3: +Max det_pot = 0.001430951 + +Inner cycle number 4: +Max det_pot = 0.001295557 + +Inner cycle number 5: +Max det_pot = 0.001172315 + +Inner cycle number 6: +Max det_pot = 0.001060251 + +Inner cycle number 7: +Max det_pot = 0.0009584526 + +Inner cycle number 8: +Max det_pot = 0.0008660603 + +Inner cycle number 9: +Max det_pot = 0.0007822731 + +Inner cycle number 10: +Max det_pot = 0.0007063452 + +Inner cycle number 11: +Max det_pot = 0.0006375851 + +Inner cycle number 12: +Max det_pot = 0.0005753537 + +Inner cycle number 13: +Max det_pot = 0.0005190618 + +Inner cycle number 14: +Max det_pot = 0.0004681676 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009324922 +1 -0.0009145543 +2 -0.0009331646 +3 -0.0009272212 +4 -0.0008407488 +5 -0.0008149944 +6 -0.0007503405 +7 -0.0005376543 +8 -0.0004342599 +9 -0.0002658079 +10 0.0002103937 +11 0.0004751118 +12 0.0008495711 +13 0.001634016 +14 0.002134162 +15 0.0028268 +16 0.004072081 +17 0.004989778 +18 0.006226608 +19 0.008279039 +20 0.009850624 +21 0.0118652 +22 0.0150252 +23 0.01706066 +24 0.01946011 +25 0.02297437 +26 0.02332427 +27 0.02327326 +28 0.02318405 +29 0.01416265 +30 0.002597973 +31 -0.0124933 +32 -0.05328879 +33 -0.1003356 +34 -0.1578004 +35 -0.3335191 +36 -0.6366338 +37 -0.420402 +38 -0.1840253 +39 -0.1324009 +40 -0.08077652 +41 -0.03173019 +42 -0.01772167 +43 -0.003713147 +44 0.0006503248 +45 0.002787397 +46 0.004924468 +47 0.002648375 +48 0.001403392 +49 0.0001584087 +50 -0.0007584051 +51 -0.002089171 +52 -0.003419937 +53 -0.002484237 +54 -0.004077248 +55 -0.00567026 +56 -0.004670811 +57 -0.00748489 +58 -0.01029897 +59 -0.009293808 +Maximum potential change = 0.001379549 +Maximum charge distribution change = 0.0007587488 + +Current early stop count is: 0 + +Starting outer iteration number: 332 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998884 +2 3.998156 +3 0 +4 3.999281 +5 3.997762 +6 0 +7 3.999685 +8 3.996921 +9 0 +10 4.000847 +11 3.995234 +12 0 +13 4.00108 +14 3.993296 +15 0 +16 4.001157 +17 3.990812 +18 0 +19 4.001887 +20 3.98681 +21 0 +22 4.003915 +23 3.979954 +24 0 +25 4.006863 +26 3.96854 +27 0 +28 4.011512 +29 3.942351 +30 0 +31 4.015249 +32 3.839957 +33 0 +34 4.008385 +35 3.079737 +36 0 +37 33.24741 +38 14.68863 +39 28.76393 +40 0 +41 14.07122 +42 28.54896 +43 0 +44 13.81641 +45 28.43296 +46 0 +47 13.78338 +48 28.41153 +49 0 +50 13.81145 +51 28.42157 +52 0 +53 13.82139 +54 28.42259 +55 0 +56 13.83553 +57 28.43246 +58 0 +59 13.84155 +60 28.45056 + +Charge difference profile (A^-1): +1 -3.521972e-05 +2 0.0006431072 +3 0 +4 -0.0004243468 +5 0.001022759 +6 0 +7 -0.0008371105 +8 0.001877591 +9 0 +10 -0.00198979 +11 0.003550745 +12 0 +13 -0.002232017 +14 0.005502718 +15 0 +16 -0.002299456 +17 0.007972798 +18 0 +19 -0.003038243 +20 0.01198863 +21 0 +22 -0.005058352 +23 0.01883046 +24 0 +25 -0.008014377 +26 0.03025815 +27 0 +28 -0.01265442 +29 0.05643391 +30 0 +31 -0.01640109 +32 0.1588418 +33 0 +34 -0.009527396 +35 0.9190477 +36 0 +37 -4.824838 +38 -0.872324 +39 -0.3385389 +40 0 +41 -0.2608736 +42 -0.1263949 +43 0 +44 -0.0001102839 +45 -0.007571115 +46 0 +47 0.02696423 +48 0.01104023 +49 0 +50 0.004848397 +51 0.003814933 +52 0 +53 -0.01104637 +54 -2.17818e-05 +55 0 +56 -0.01922484 +57 -0.007074803 +58 0 +59 -0.03120168 +60 -0.02799017 + + +Inner cycle number 1: +Max det_pot = 0.006875786 + +Inner cycle number 2: +Max det_pot = 0.001577431 + +Inner cycle number 3: +Max det_pot = 0.00142901 + +Inner cycle number 4: +Max det_pot = 0.00129379 + +Inner cycle number 5: +Max det_pot = 0.001170707 + +Inner cycle number 6: +Max det_pot = 0.00105879 + +Inner cycle number 7: +Max det_pot = 0.0009571255 + +Inner cycle number 8: +Max det_pot = 0.0008648564 + +Inner cycle number 9: +Max det_pot = 0.0007811818 + +Inner cycle number 10: +Max det_pot = 0.0007053566 + +Inner cycle number 11: +Max det_pot = 0.0006366902 + +Inner cycle number 12: +Max det_pot = 0.000574544 + +Inner cycle number 13: +Max det_pot = 0.0005183296 + +Inner cycle number 14: +Max det_pot = 0.0004675058 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009307267 +1 -0.0009132782 +2 -0.0009312319 +3 -0.0009251098 +4 -0.0008388434 +5 -0.0008119199 +6 -0.000746783 +7 -0.000534074 +8 -0.0004290787 +9 -0.0002598398 +10 0.0002169694 +11 0.0004839488 +12 0.0008600365 +13 0.001646055 +14 0.002149712 +15 0.002845139 +16 0.004093088 +17 0.005015523 +18 0.006255765 +19 0.008311027 +20 0.009886154 +21 0.01190132 +22 0.01505951 +23 0.01708915 +24 0.01947651 +25 0.0229713 +26 0.02328917 +27 0.02319472 +28 0.02304835 +29 0.01394929 +30 0.002293069 +31 -0.01290463 +32 -0.05382585 +33 -0.101006 +34 -0.1586075 +35 -0.3344849 +36 -0.6378735 +37 -0.4213606 +38 -0.1847176 +39 -0.1329176 +40 -0.08111753 +41 -0.03189969 +42 -0.01783243 +43 -0.00376518 +44 0.0006397373 +45 0.002787348 +46 0.004934958 +47 0.00265787 +48 0.001412075 +49 0.0001662789 +50 -0.0007571115 +51 -0.002089467 +52 -0.003421823 +53 -0.002490827 +54 -0.00408579 +55 -0.005680753 +56 -0.0046851 +57 -0.00750158 +58 -0.01031806 +59 -0.009316265 +Maximum potential change = 0.001377654 +Maximum charge distribution change = 0.0007447007 + +Current early stop count is: 0 + +Starting outer iteration number: 333 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998887 +2 3.998374 +3 0 +4 3.999285 +5 3.998058 +6 0 +7 3.99969 +8 3.997281 +9 0 +10 4.000852 +11 3.995556 +12 0 +13 4.001087 +14 3.993659 +15 0 +16 4.001167 +17 3.991284 +18 0 +19 4.001902 +20 3.987362 +21 0 +22 4.00394 +23 3.980469 +24 0 +25 4.006898 +26 3.969163 +27 0 +28 4.011553 +29 3.943097 +30 0 +31 4.01528 +32 3.840768 +33 0 +34 4.008387 +35 3.080268 +36 0 +37 33.24699 +38 14.68799 +39 28.76398 +40 0 +41 14.07154 +42 28.5492 +43 0 +44 13.81655 +45 28.43304 +46 0 +47 13.78338 +48 28.41154 +49 0 +50 13.81143 +51 28.42156 +52 0 +53 13.82137 +54 28.42258 +55 0 +56 13.83551 +57 28.43246 +58 0 +59 13.84153 +60 28.45054 + +Charge difference profile (A^-1): +1 -3.832945e-05 +2 0.0004246425 +3 0 +4 -0.0004280576 +5 0.0007267111 +6 0 +7 -0.0008416117 +8 0.001518038 +9 0 +10 -0.001994919 +11 0.003228423 +12 0 +13 -0.002238821 +14 0.005139394 +15 0 +16 -0.002309619 +17 0.007500703 +18 0 +19 -0.003053953 +20 0.01143673 +21 0 +22 -0.005082529 +23 0.01831571 +24 0 +25 -0.008049348 +26 0.02963597 +27 0 +28 -0.01269554 +29 0.05568804 +30 0 +31 -0.0164317 +32 0.1580311 +33 0 +34 -0.009529561 +35 0.9185168 +36 0 +37 -4.824421 +38 -0.8716867 +39 -0.338592 +40 0 +41 -0.2611959 +42 -0.1266325 +43 0 +44 -0.000248441 +45 -0.007652612 +46 0 +47 0.02697133 +48 0.01103332 +49 0 +50 0.004873727 +51 0.003823936 +52 0 +53 -0.01101816 +54 -1.22424e-05 +55 0 +56 -0.01921217 +57 -0.007069234 +58 0 +59 -0.03118026 +60 -0.02797463 + + +Inner cycle number 1: +Max det_pot = 0.006880456 + +Inner cycle number 2: +Max det_pot = 0.001575345 + +Inner cycle number 3: +Max det_pot = 0.001427107 + +Inner cycle number 4: +Max det_pot = 0.001292057 + +Inner cycle number 5: +Max det_pot = 0.001169131 + +Inner cycle number 6: +Max det_pot = 0.001057358 + +Inner cycle number 7: +Max det_pot = 0.0009558253 + +Inner cycle number 8: +Max det_pot = 0.0008636768 + +Inner cycle number 9: +Max det_pot = 0.0007801125 + +Inner cycle number 10: +Max det_pot = 0.0007043881 + +Inner cycle number 11: +Max det_pot = 0.0006358134 + +Inner cycle number 12: +Max det_pot = 0.0005737507 + +Inner cycle number 13: +Max det_pot = 0.0005176122 + +Inner cycle number 14: +Max det_pot = 0.0004668574 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009291488 +1 -0.0009128731 +2 -0.0009294256 +3 -0.000923131 +4 -0.000838119 +5 -0.0008090171 +6 -0.0007433882 +7 -0.0005319318 +8 -0.0004240993 +9 -0.000254015 +10 0.0002222655 +11 0.0004926088 +12 0.000870347 +13 0.001656654 +14 0.002165057 +15 0.002863269 +16 0.004112204 +17 0.005040971 +18 0.006284627 +19 0.00834073 +20 0.009921229 +21 0.01193699 +22 0.01509148 +23 0.01711692 +24 0.01949209 +25 0.02296507 +26 0.0232529 +27 0.02311491 +28 0.02290863 +29 0.01373454 +30 0.001986842 +31 -0.01332026 +32 -0.0543638 +33 -0.1016768 +34 -0.1594182 +35 -0.3354524 +36 -0.6391116 +37 -0.4223185 +38 -0.1854101 +39 -0.1334345 +40 -0.08145897 +41 -0.03206963 +42 -0.01794355 +43 -0.003817481 +44 0.0006290184 +45 0.002787206 +46 0.004945394 +47 0.002667362 +48 0.001420755 +49 0.0001741493 +50 -0.0007557997 +51 -0.002089745 +52 -0.00342369 +53 -0.002497404 +54 -0.004094323 +55 -0.005691241 +56 -0.004699383 +57 -0.007518255 +58 -0.01033713 +59 -0.009338696 +Maximum potential change = 0.001375797 +Maximum charge distribution change = 0.0009008159 + +Current early stop count is: 0 + +Starting outer iteration number: 334 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998891 +2 3.99859 +3 0 +4 3.99929 +5 3.998351 +6 0 +7 3.999696 +8 3.997636 +9 0 +10 4.000859 +11 3.995875 +12 0 +13 4.001096 +14 3.994018 +15 0 +16 4.001179 +17 3.991751 +18 0 +19 4.00192 +20 3.987908 +21 0 +22 4.003966 +23 3.980978 +24 0 +25 4.006935 +26 3.969778 +27 0 +28 4.011596 +29 3.943835 +30 0 +31 4.015313 +32 3.84157 +33 0 +34 4.008391 +35 3.080791 +36 0 +37 33.24658 +38 14.68735 +39 28.76403 +40 0 +41 14.07187 +42 28.54944 +43 0 +44 13.81669 +45 28.43312 +46 0 +47 13.78337 +48 28.41155 +49 0 +50 13.81141 +51 28.42156 +52 0 +53 13.82134 +54 28.42258 +55 0 +56 13.83551 +57 28.43246 +58 0 +59 13.84151 +60 28.45053 + +Charge difference profile (A^-1): +1 -4.252965e-05 +2 0.0002086122 +3 0 +4 -0.0004330948 +5 0.0004339519 +6 0 +7 -0.0008475639 +8 0.001162418 +9 0 +10 -0.002001568 +11 0.002909823 +12 0 +13 -0.002247193 +14 0.004780127 +15 0 +16 -0.00232148 +17 0.007033457 +18 0 +19 -0.003071511 +20 0.01089066 +21 0 +22 -0.005108632 +23 0.01780664 +24 0 +25 -0.008086277 +26 0.02902082 +27 0 +28 -0.01273872 +29 0.05494955 +30 0 +31 -0.0164645 +32 0.1572289 +33 0 +34 -0.009534035 +35 0.9179935 +36 0 +37 -4.824012 +38 -0.8710533 +39 -0.3386451 +40 0 +41 -0.2615178 +42 -0.1268709 +43 0 +44 -0.000389843 +45 -0.007735168 +46 0 +47 0.02697769 +48 0.01102434 +49 0 +50 0.004891783 +51 0.003830056 +52 0 +53 -0.01099284 +54 -5.416645e-06 +55 0 +56 -0.01920766 +57 -0.00706679 +58 0 +59 -0.03116217 +60 -0.02796152 + + +Inner cycle number 1: +Max det_pot = 0.006886866 + +Inner cycle number 2: +Max det_pot = 0.001573278 + +Inner cycle number 3: +Max det_pot = 0.001425222 + +Inner cycle number 4: +Max det_pot = 0.00129034 + +Inner cycle number 5: +Max det_pot = 0.001167569 + +Inner cycle number 6: +Max det_pot = 0.001055938 + +Inner cycle number 7: +Max det_pot = 0.0009545365 + +Inner cycle number 8: +Max det_pot = 0.0008625077 + +Inner cycle number 9: +Max det_pot = 0.0007790528 + +Inner cycle number 10: +Max det_pot = 0.0007034281 + +Inner cycle number 11: +Max det_pot = 0.0006349444 + +Inner cycle number 12: +Max det_pot = 0.0005729645 + +Inner cycle number 13: +Max det_pot = 0.0005169012 + +Inner cycle number 14: +Max det_pot = 0.0004662147 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009278167 +1 -0.0009132355 +2 -0.0009277901 +3 -0.0009213366 +4 -0.0008384285 +5 -0.0008063438 +6 -0.0007402189 +7 -0.0005310481 +8 -0.0004193874 +9 -0.0002483945 +10 0.0002264428 +11 0.0005010299 +12 0.0008804376 +13 0.001665994 +14 0.002180126 +15 0.002881108 +16 0.004129663 +17 0.005066033 +18 0.006313097 +19 0.008368422 +20 0.009955746 +21 0.01197212 +22 0.01512137 +23 0.01714387 +24 0.01950675 +25 0.02295601 +26 0.02321534 +27 0.02303371 +28 0.02276527 +29 0.01351823 +30 0.001679148 +31 -0.01373973 +32 -0.05490283 +33 -0.1023484 +34 -0.1602319 +35 -0.3364213 +36 -0.6403479 +37 -0.4232757 +38 -0.1861029 +39 -0.1339518 +40 -0.08180082 +41 -0.03224001 +42 -0.01805503 +43 -0.003870055 +44 0.0006181673 +45 0.002786972 +46 0.004955777 +47 0.002676847 +48 0.001429429 +49 0.000182011 +50 -0.0007544714 +51 -0.002090007 +52 -0.003425542 +53 -0.00250397 +54 -0.004102852 +55 -0.005701734 +56 -0.004713661 +57 -0.007534919 +58 -0.01035618 +59 -0.009361101 +Maximum potential change = 0.001373957 +Maximum charge distribution change = 0.000891358 + +Current early stop count is: 0 + +Starting outer iteration number: 335 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998895 +2 3.99845 +3 0 +4 3.999295 +5 3.998157 +6 0 +7 3.999701 +8 3.997399 +9 0 +10 4.000865 +11 3.995663 +12 0 +13 4.001103 +14 3.99378 +15 0 +16 4.001189 +17 3.99144 +18 0 +19 4.001936 +20 3.987546 +21 0 +22 4.003991 +23 3.98065 +24 0 +25 4.00697 +26 3.96938 +27 0 +28 4.011636 +29 3.943336 +30 0 +31 4.015342 +32 3.840939 +33 0 +34 4.008393 +35 3.080072 +36 0 +37 33.24604 +38 14.68662 +39 28.76404 +40 0 +41 14.07218 +42 28.54967 +43 0 +44 13.8168 +45 28.43319 +46 0 +47 13.78335 +48 28.41155 +49 0 +50 13.81137 +51 28.42154 +52 0 +53 13.82131 +54 28.42257 +55 0 +56 13.8355 +57 28.43245 +58 0 +59 13.84149 +60 28.45052 + +Charge difference profile (A^-1): +1 -4.636661e-05 +2 0.0003489572 +3 0 +4 -0.0004375123 +5 0.000627586 +6 0 +7 -0.0008526344 +8 0.001399966 +9 0 +10 -0.002007733 +11 0.003121414 +12 0 +13 -0.002254853 +14 0.005018632 +15 0 +16 -0.002331979 +17 0.007344446 +18 0 +19 -0.003087522 +20 0.01125254 +21 0 +22 -0.005133581 +23 0.01813463 +24 0 +25 -0.008121667 +26 0.02941893 +27 0 +28 -0.01277906 +29 0.05544899 +30 0 +31 -0.01649396 +32 0.1578598 +33 0 +34 -0.009536278 +35 0.9187131 +36 0 +37 -4.823473 +38 -0.8703196 +39 -0.3386521 +40 0 +41 -0.2618333 +42 -0.1271034 +43 0 +44 -0.0005025465 +45 -0.007805123 +46 0 +47 0.02699431 +48 0.01102111 +49 0 +50 0.004929646 +51 0.003844885 +52 0 +53 -0.01096669 +54 3.186747e-06 +55 0 +56 -0.01919441 +57 -0.00706054 +58 0 +59 -0.03114101 +60 -0.02794803 + + +Inner cycle number 1: +Max det_pot = 0.006889857 + +Inner cycle number 2: +Max det_pot = 0.001571119 + +Inner cycle number 3: +Max det_pot = 0.001423254 + +Inner cycle number 4: +Max det_pot = 0.001288548 + +Inner cycle number 5: +Max det_pot = 0.001165938 + +Inner cycle number 6: +Max det_pot = 0.001054456 + +Inner cycle number 7: +Max det_pot = 0.000953191 + +Inner cycle number 8: +Max det_pot = 0.0008612871 + +Inner cycle number 9: +Max det_pot = 0.0007779463 + +Inner cycle number 10: +Max det_pot = 0.0007024258 + +Inner cycle number 11: +Max det_pot = 0.000634037 + +Inner cycle number 12: +Max det_pot = 0.0005721435 + +Inner cycle number 13: +Max det_pot = 0.0005161588 + +Inner cycle number 14: +Max det_pot = 0.0004655437 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009265519 +1 -0.0009127616 +2 -0.0009262016 +3 -0.0009195976 +4 -0.0008375845 +5 -0.0008037308 +6 -0.0007371168 +7 -0.000528755 +8 -0.0004147393 +9 -0.0002428363 +10 0.0002318854 +11 0.0005093964 +12 0.0008904676 +13 0.001676763 +14 0.002195129 +15 0.002898865 +16 0.004148966 +17 0.005090981 +18 0.006341418 +19 0.00839819 +20 0.009990024 +21 0.01200694 +22 0.01515295 +23 0.01717031 +24 0.01952074 +25 0.02294867 +26 0.02317684 +27 0.02295146 +28 0.02262388 +29 0.01330075 +30 0.001370393 +31 -0.01415645 +32 -0.05544259 +33 -0.1030202 +34 -0.1610416 +35 -0.3373869 +36 -0.6415826 +37 -0.4242321 +38 -0.1867959 +39 -0.1344695 +40 -0.08214309 +41 -0.03241083 +42 -0.01816684 +43 -0.003922859 +44 0.0006071927 +45 0.002786656 +46 0.00496612 +47 0.002686332 +48 0.001438112 +49 0.0001898929 +50 -0.0007531206 +51 -0.002090249 +52 -0.003427378 +53 -0.002510524 +54 -0.004111371 +55 -0.005712219 +56 -0.004727931 +57 -0.007551568 +58 -0.01037521 +59 -0.009383481 +Maximum potential change = 0.001372036 +Maximum charge distribution change = 0.0008152831 + +Current early stop count is: 0 + +Starting outer iteration number: 336 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998897 +2 3.998238 +3 0 +4 3.999298 +5 3.997867 +6 0 +7 3.999704 +8 3.997044 +9 0 +10 4.000869 +11 3.995347 +12 0 +13 4.001109 +14 3.993424 +15 0 +16 4.001198 +17 3.990977 +18 0 +19 4.00195 +20 3.987007 +21 0 +22 4.004013 +23 3.980159 +24 0 +25 4.007003 +26 3.968785 +27 0 +28 4.011674 +29 3.942595 +30 0 +31 4.015369 +32 3.84003 +33 0 +34 4.008393 +35 3.079111 +36 0 +37 33.24547 +38 14.68586 +39 28.76403 +40 0 +41 14.0725 +42 28.5499 +43 0 +44 13.81691 +45 28.43326 +46 0 +47 13.78334 +48 28.41155 +49 0 +50 13.81132 +51 28.42152 +52 0 +53 13.82128 +54 28.42255 +55 0 +56 13.83547 +57 28.43244 +58 0 +59 13.84147 +60 28.4505 + +Charge difference profile (A^-1): +1 -4.898703e-05 +2 0.0005604714 +3 0 +4 -0.0004404345 +5 0.0009174996 +6 0 +7 -0.0008560213 +8 0.001754323 +9 0 +10 -0.002012243 +11 0.003437408 +12 0 +13 -0.002260765 +14 0.005374688 +15 0 +16 -0.002340465 +17 0.00780807 +18 0 +19 -0.003101334 +20 0.0117917 +21 0 +22 -0.005156333 +23 0.01862587 +24 0 +25 -0.008154645 +26 0.03001379 +27 0 +28 -0.01281646 +29 0.05618963 +30 0 +31 -0.01652017 +32 0.1587691 +33 0 +34 -0.009535594 +35 0.9196734 +36 0 +37 -4.822897 +38 -0.86956 +39 -0.3386455 +40 0 +41 -0.2621481 +42 -0.1273336 +43 0 +44 -0.0006086414 +45 -0.007872894 +46 0 +47 0.02701098 +48 0.01102016 +49 0 +50 0.004979739 +51 0.003864095 +52 0 +53 -0.01093422 +54 1.565046e-05 +55 0 +56 -0.01917091 +57 -0.00705038 +58 0 +59 -0.0311179 +60 -0.02793221 + + +Inner cycle number 1: +Max det_pot = 0.006890113 + +Inner cycle number 2: +Max det_pot = 0.001568932 + +Inner cycle number 3: +Max det_pot = 0.001421259 + +Inner cycle number 4: +Max det_pot = 0.001286731 + +Inner cycle number 5: +Max det_pot = 0.001164285 + +Inner cycle number 6: +Max det_pot = 0.001052954 + +Inner cycle number 7: +Max det_pot = 0.0009518273 + +Inner cycle number 8: +Max det_pot = 0.00086005 + +Inner cycle number 9: +Max det_pot = 0.0007768248 + +Inner cycle number 10: +Max det_pot = 0.0007014099 + +Inner cycle number 11: +Max det_pot = 0.0006331173 + +Inner cycle number 12: +Max det_pot = 0.0005713114 + +Inner cycle number 13: +Max det_pot = 0.0005154064 + +Inner cycle number 14: +Max det_pot = 0.0004648635 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009252454 +1 -0.000911355 +2 -0.0009245855 +3 -0.0009178312 +4 -0.0008354623 +5 -0.0008010779 +6 -0.0007339808 +7 -0.0005249029 +8 -0.000410036 +9 -0.0002372466 +10 0.000238727 +11 0.0005178166 +12 0.0009005396 +13 0.001689112 +14 0.002210189 +15 0.002916671 +16 0.004170307 +17 0.005115974 +18 0.006369743 +19 0.008430254 +20 0.01002424 +21 0.01204158 +22 0.01518642 +23 0.01719639 +24 0.01953424 +25 0.02294331 +26 0.02313761 +27 0.02286836 +28 0.02248475 +29 0.01308236 +30 0.001060823 +31 -0.01457009 +32 -0.05598276 +33 -0.103692 +34 -0.1618467 +35 -0.338349 +36 -0.6428155 +37 -0.4251877 +38 -0.1874891 +39 -0.1349874 +40 -0.08248576 +41 -0.03258208 +42 -0.01827898 +43 -0.00397589 +44 0.0005960951 +45 0.002786259 +46 0.004976423 +47 0.002695816 +48 0.001446812 +49 0.0001978091 +50 -0.0007517447 +51 -0.002090466 +52 -0.003429188 +53 -0.002517062 +54 -0.004119872 +55 -0.005722682 +56 -0.00474219 +57 -0.0075682 +58 -0.01039421 +59 -0.009405833 +Maximum potential change = 0.001370089 +Maximum charge distribution change = 0.00106696 + +Current early stop count is: 0 + +Starting outer iteration number: 337 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9989 +2 3.998118 +3 0 +4 3.9993 +5 3.997702 +6 0 +7 3.999707 +8 3.996843 +9 0 +10 4.000873 +11 3.995168 +12 0 +13 4.001114 +14 3.993222 +15 0 +16 4.001205 +17 3.990715 +18 0 +19 4.001963 +20 3.986704 +21 0 +22 4.004035 +23 3.979886 +24 0 +25 4.007035 +26 3.968455 +27 0 +28 4.01171 +29 3.942178 +30 0 +31 4.015394 +32 3.839495 +33 0 +34 4.008391 +35 3.078477 +36 0 +37 33.24496 +38 14.68515 +39 28.76405 +40 0 +41 14.07281 +42 28.55014 +43 0 +44 13.81702 +45 28.43333 +46 0 +47 13.78332 +48 28.41155 +49 0 +50 13.81128 +51 28.42151 +52 0 +53 13.82125 +54 28.42254 +55 0 +56 13.83545 +57 28.43243 +58 0 +59 13.84144 +60 28.45049 + +Charge difference profile (A^-1): +1 -5.116464e-05 +2 0.0006811022 +3 0 +4 -0.0004427643 +5 0.001082397 +6 0 +7 -0.0008587576 +8 0.001955505 +9 0 +10 -0.002015947 +11 0.003616601 +12 0 +13 -0.00226589 +14 0.005576248 +15 0 +16 -0.002348214 +17 0.00806987 +18 0 +19 -0.003114322 +20 0.01209464 +21 0 +22 -0.005178077 +23 0.01889929 +24 0 +25 -0.00818656 +26 0.03034411 +27 0 +28 -0.01285286 +29 0.05660731 +30 0 +31 -0.0165453 +32 0.1593037 +33 0 +34 -0.009533673 +35 0.9203079 +36 0 +37 -4.822388 +38 -0.8688453 +39 -0.3386577 +40 0 +41 -0.2624644 +42 -0.1275666 +43 0 +44 -0.000722443 +45 -0.007944464 +46 0 +47 0.02702535 +48 0.0110168 +49 0 +50 0.005022941 +51 0.003879702 +52 0 +53 -0.01090634 +54 2.692736e-05 +55 0 +56 -0.01915153 +57 -0.007041558 +58 0 +59 -0.0310965 +60 -0.02791616 + + +Inner cycle number 1: +Max det_pot = 0.006889493 + +Inner cycle number 2: +Max det_pot = 0.001566791 + +Inner cycle number 3: +Max det_pot = 0.001419307 + +Inner cycle number 4: +Max det_pot = 0.001284953 + +Inner cycle number 5: +Max det_pot = 0.001162668 + +Inner cycle number 6: +Max det_pot = 0.001051485 + +Inner cycle number 7: +Max det_pot = 0.0009504928 + +Inner cycle number 8: +Max det_pot = 0.0008588394 + +Inner cycle number 9: +Max det_pot = 0.0007757275 + +Inner cycle number 10: +Max det_pot = 0.0007004159 + +Inner cycle number 11: +Max det_pot = 0.0006322175 + +Inner cycle number 12: +Max det_pot = 0.0005704973 + +Inner cycle number 13: +Max det_pot = 0.0005146701 + +Inner cycle number 14: +Max det_pot = 0.0004641981 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009238772 +1 -0.0009095071 +2 -0.0009229272 +3 -0.0009160198 +4 -0.0008327382 +5 -0.0007983661 +6 -0.00073079 +7 -0.0005203196 +8 -0.0004052566 +9 -0.0002316039 +10 0.0002462282 +11 0.00052631 +12 0.0009106759 +13 0.001702205 +14 0.00222533 +15 0.00293455 +16 0.004192596 +17 0.00514104 +18 0.006398101 +19 0.008463339 +20 0.01005843 +21 0.01207609 +22 0.0152206 +23 0.01722216 +24 0.01954728 +25 0.02293849 +26 0.02309768 +27 0.02278446 +28 0.02234615 +29 0.01286314 +30 0.00075049 +31 -0.0149827 +32 -0.05652324 +33 -0.1043638 +34 -0.1626495 +35 -0.339309 +36 -0.6440466 +37 -0.4261426 +38 -0.1881826 +39 -0.1355057 +40 -0.08282885 +41 -0.03275376 +42 -0.01839146 +43 -0.004029157 +44 0.0005848714 +45 0.002785776 +46 0.004986682 +47 0.002705297 +48 0.001455523 +49 0.0002057482 +50 -0.0007503465 +51 -0.002090664 +52 -0.003430981 +53 -0.002523586 +54 -0.004128359 +55 -0.005733131 +56 -0.004756441 +57 -0.007584816 +58 -0.01041319 +59 -0.009428157 +Maximum potential change = 0.001368183 +Maximum charge distribution change = 0.0007940374 + +Current early stop count is: 0 + +Starting outer iteration number: 338 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998902 +2 3.998055 +3 0 +4 3.999302 +5 3.997617 +6 0 +7 3.99971 +8 3.99674 +9 0 +10 4.000876 +11 3.995076 +12 0 +13 4.001119 +14 3.99312 +15 0 +16 4.001213 +17 3.990583 +18 0 +19 4.001975 +20 3.986552 +21 0 +22 4.004056 +23 3.979752 +24 0 +25 4.007066 +26 3.968294 +27 0 +28 4.011746 +29 3.941968 +30 0 +31 4.015418 +32 3.839201 +33 0 +34 4.008388 +35 3.078052 +36 0 +37 33.24442 +38 14.68442 +39 28.76405 +40 0 +41 14.07312 +42 28.55037 +43 0 +44 13.81714 +45 28.4334 +46 0 +47 13.78331 +48 28.41156 +49 0 +50 13.81124 +51 28.42149 +52 0 +53 13.82122 +54 28.42253 +55 0 +56 13.83543 +57 28.43242 +58 0 +59 13.84142 +60 28.45047 + +Charge difference profile (A^-1): +1 -5.320642e-05 +2 0.0007438559 +3 0 +4 -0.0004448651 +5 0.001167492 +6 0 +7 -0.0008612308 +8 0.002058748 +9 0 +10 -0.002019298 +11 0.003708459 +12 0 +13 -0.002270675 +14 0.005679067 +15 0 +16 -0.002355657 +17 0.00820232 +18 0 +19 -0.003126956 +20 0.01224616 +21 0 +22 -0.005199355 +23 0.01903328 +24 0 +25 -0.00821796 +26 0.030505 +27 0 +28 -0.01288875 +29 0.05681728 +30 0 +31 -0.01656987 +32 0.1595972 +33 0 +34 -0.009531137 +35 0.9207331 +36 0 +37 -4.821848 +38 -0.868116 +39 -0.3386614 +40 0 +41 -0.2627768 +42 -0.1277966 +43 0 +44 -0.0008365959 +45 -0.008015706 +46 0 +47 0.02704022 +48 0.01101492 +49 0 +50 0.005064517 +51 0.003895645 +52 0 +53 -0.01087579 +54 3.844191e-05 +55 0 +56 -0.01913033 +57 -0.007033114 +58 0 +59 -0.03107259 +60 -0.02789985 + + +Inner cycle number 1: +Max det_pot = 0.006888577 + +Inner cycle number 2: +Max det_pot = 0.001564635 + +Inner cycle number 3: +Max det_pot = 0.001417341 + +Inner cycle number 4: +Max det_pot = 0.001283163 + +Inner cycle number 5: +Max det_pot = 0.001161039 + +Inner cycle number 6: +Max det_pot = 0.001050005 + +Inner cycle number 7: +Max det_pot = 0.0009491491 + +Inner cycle number 8: +Max det_pot = 0.0008576205 + +Inner cycle number 9: +Max det_pot = 0.0007746226 + +Inner cycle number 10: +Max det_pot = 0.0006994151 + +Inner cycle number 11: +Max det_pot = 0.0006313115 + +Inner cycle number 12: +Max det_pot = 0.0005696776 + +Inner cycle number 13: +Max det_pot = 0.0005139289 + +Inner cycle number 14: +Max det_pot = 0.0004635281 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009224438 +1 -0.0009074586 +2 -0.0009212228 +3 -0.0009141586 +4 -0.0008297454 +5 -0.000795591 +6 -0.0007275384 +7 -0.0005154133 +8 -0.0004003977 +9 -0.0002259013 +10 0.0002540248 +11 0.0005348807 +12 0.0009208829 +13 0.001715631 +14 0.002240555 +15 0.00295251 +16 0.004215292 +17 0.005166181 +18 0.006426499 +19 0.008496814 +20 0.01009259 +21 0.01211047 +22 0.01525491 +23 0.01724761 +24 0.01955988 +25 0.02293351 +26 0.02305708 +27 0.02269976 +28 0.0222072 +29 0.0126431 +30 0.0004394092 +31 -0.01539531 +32 -0.05706396 +33 -0.1050354 +34 -0.1634511 +35 -0.3402676 +36 -0.6452761 +37 -0.4270967 +38 -0.1888763 +39 -0.1360243 +40 -0.08317235 +41 -0.03292588 +42 -0.01850427 +43 -0.004082662 +44 0.0005735221 +45 0.00278521 +46 0.004996897 +47 0.002714778 +48 0.001464243 +49 0.0002137089 +50 -0.0007489256 +51 -0.002090838 +52 -0.003432751 +53 -0.002530096 +54 -0.00413683 +55 -0.005743564 +56 -0.004770682 +57 -0.007601416 +58 -0.01043215 +59 -0.009450455 +Maximum potential change = 0.001366264 +Maximum charge distribution change = 0.0008104268 + +Current early stop count is: 0 + +Starting outer iteration number: 339 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998904 +2 3.998018 +3 0 +4 3.999304 +5 3.997568 +6 0 +7 3.999712 +8 3.996681 +9 0 +10 4.00088 +11 3.995024 +12 0 +13 4.001124 +14 3.993062 +15 0 +16 4.00122 +17 3.990509 +18 0 +19 4.001988 +20 3.98647 +21 0 +22 4.004078 +23 3.979681 +24 0 +25 4.007098 +26 3.96821 +27 0 +28 4.011782 +29 3.941854 +30 0 +31 4.015443 +32 3.83902 +33 0 +34 4.008386 +35 3.077723 +36 0 +37 33.24394 +38 14.68373 +39 28.76407 +40 0 +41 14.07344 +42 28.5506 +43 0 +44 13.81726 +45 28.43348 +46 0 +47 13.7833 +48 28.41156 +49 0 +50 13.8112 +51 28.42148 +52 0 +53 13.82119 +54 28.42252 +55 0 +56 13.83541 +57 28.43241 +58 0 +59 13.8414 +60 28.45045 + +Charge difference profile (A^-1): +1 -5.531942e-05 +2 0.0007807861 +3 0 +4 -0.0004470112 +5 0.001216612 +6 0 +7 -0.0008637495 +8 0.002117553 +9 0 +10 -0.002022646 +11 0.003760838 +12 0 +13 -0.002275476 +14 0.005737098 +15 0 +16 -0.002363164 +17 0.008275643 +18 0 +19 -0.003139652 +20 0.01232828 +21 0 +22 -0.005220628 +23 0.0191035 +24 0 +25 -0.008249326 +26 0.03058815 +27 0 +28 -0.0129246 +29 0.05693119 +30 0 +31 -0.0165944 +32 0.1597787 +33 0 +34 -0.009528557 +35 0.9210615 +36 0 +37 -4.821366 +38 -0.8674265 +39 -0.3386812 +40 0 +41 -0.2630917 +42 -0.1280294 +43 0 +44 -0.0009564297 +45 -0.008089795 +46 0 +47 0.02705208 +48 0.0110104 +49 0 +50 0.005104888 +51 0.003910423 +52 0 +53 -0.01084729 +54 4.87812e-05 +55 0 +56 -0.01911263 +57 -0.007025 +58 0 +59 -0.03105175 +60 -0.0278849 + + +Inner cycle number 1: +Max det_pot = 0.006887578 + +Inner cycle number 2: +Max det_pot = 0.001562521 + +Inner cycle number 3: +Max det_pot = 0.001415414 + +Inner cycle number 4: +Max det_pot = 0.001281408 + +Inner cycle number 5: +Max det_pot = 0.001159443 + +Inner cycle number 6: +Max det_pot = 0.001048554 + +Inner cycle number 7: +Max det_pot = 0.0009478324 + +Inner cycle number 8: +Max det_pot = 0.0008564261 + +Inner cycle number 9: +Max det_pot = 0.00077354 + +Inner cycle number 10: +Max det_pot = 0.0006984344 + +Inner cycle number 11: +Max det_pot = 0.0006304237 + +Inner cycle number 12: +Max det_pot = 0.0005688744 + +Inner cycle number 13: +Max det_pot = 0.0005132026 + +Inner cycle number 14: +Max det_pot = 0.0004628716 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009209461 +1 -0.0009053075 +2 -0.0009194709 +3 -0.000912247 +4 -0.0008266214 +5 -0.0007927523 +6 -0.0007242253 +7 -0.0005103537 +8 -0.0003954605 +9 -0.0002201371 +10 0.0002619662 +11 0.0005435283 +12 0.0009311615 +13 0.001729218 +14 0.002255864 +15 0.00297055 +16 0.00423817 +17 0.005191396 +18 0.006454938 +19 0.008530413 +20 0.01012672 +21 0.01214471 +22 0.01528912 +23 0.01727275 +24 0.01957202 +25 0.02292807 +26 0.0230158 +27 0.02261428 +28 0.02206753 +29 0.01242225 +30 0.0001275844 +31 -0.01580834 +32 -0.05760493 +33 -0.105707 +34 -0.1642521 +35 -0.3412252 +36 -0.6465038 +37 -0.42805 +38 -0.1895702 +39 -0.1365432 +40 -0.08351625 +41 -0.03309844 +42 -0.01861742 +43 -0.004136411 +44 0.0005620449 +45 0.002784556 +46 0.005007066 +47 0.002724255 +48 0.001472972 +49 0.0002216895 +50 -0.0007474829 +51 -0.002090993 +52 -0.003434502 +53 -0.002536592 +54 -0.004145288 +55 -0.005753984 +56 -0.004784915 +57 -0.007618 +58 -0.01045109 +59 -0.009472726 +Maximum potential change = 0.001364384 +Maximum charge distribution change = 0.000766079 + +Current early stop count is: 0 + +Starting outer iteration number: 340 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998906 +2 3.997991 +3 0 +4 3.999306 +5 3.997534 +6 0 +7 3.999715 +8 3.996641 +9 0 +10 4.000883 +11 3.994988 +12 0 +13 4.001129 +14 3.993023 +15 0 +16 4.001228 +17 3.990461 +18 0 +19 4.002001 +20 3.986418 +21 0 +22 4.004099 +23 3.979639 +24 0 +25 4.007129 +26 3.968162 +27 0 +28 4.011817 +29 3.941782 +30 0 +31 4.015467 +32 3.838888 +33 0 +34 4.008383 +35 3.077438 +36 0 +37 33.24343 +38 14.68302 +39 28.76408 +40 0 +41 14.07375 +42 28.55083 +43 0 +44 13.81738 +45 28.43355 +46 0 +47 13.78328 +48 28.41156 +49 0 +50 13.81116 +51 28.42146 +52 0 +53 13.82116 +54 28.42251 +55 0 +56 13.83539 +57 28.4324 +58 0 +59 13.84137 +60 28.45044 + +Charge difference profile (A^-1): +1 -5.742271e-05 +2 0.0008072619 +3 0 +4 -0.0004491216 +5 0.001250727 +6 0 +7 -0.0008662273 +8 0.002157498 +9 0 +10 -0.002025941 +11 0.003796533 +12 0 +13 -0.00228023 +14 0.005776085 +15 0 +16 -0.002370636 +17 0.008323494 +18 0 +19 -0.003152311 +20 0.01238019 +21 0 +22 -0.005241837 +23 0.01914598 +24 0 +25 -0.008280582 +26 0.03063709 +27 0 +28 -0.01296028 +29 0.05700291 +30 0 +31 -0.01661872 +32 0.1599109 +33 0 +34 -0.009525853 +35 0.9213468 +36 0 +37 -4.820858 +38 -0.8667212 +39 -0.3386925 +40 0 +41 -0.2634032 +42 -0.1282597 +43 0 +44 -0.001074585 +45 -0.008163179 +46 0 +47 0.02706584 +48 0.01100829 +49 0 +50 0.00514589 +51 0.003926427 +52 0 +53 -0.01081619 +54 6.097174e-05 +55 0 +56 -0.01909013 +57 -0.007015491 +58 0 +59 -0.03102734 +60 -0.02786846 + + +Inner cycle number 1: +Max det_pot = 0.006886562 + +Inner cycle number 2: +Max det_pot = 0.001560397 + +Inner cycle number 3: +Max det_pot = 0.001413477 + +Inner cycle number 4: +Max det_pot = 0.001279644 + +Inner cycle number 5: +Max det_pot = 0.001157839 + +Inner cycle number 6: +Max det_pot = 0.001047096 + +Inner cycle number 7: +Max det_pot = 0.0009465089 + +Inner cycle number 8: +Max det_pot = 0.0008552254 + +Inner cycle number 9: +Max det_pot = 0.0007724517 + +Inner cycle number 10: +Max det_pot = 0.0006974486 + +Inner cycle number 11: +Max det_pot = 0.0006295313 + +Inner cycle number 12: +Max det_pot = 0.000568067 + +Inner cycle number 13: +Max det_pot = 0.0005124725 + +Inner cycle number 14: +Max det_pot = 0.0004622118 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009193856 +1 -0.0009030914 +2 -0.0009176715 +3 -0.0009102848 +4 -0.0008234214 +5 -0.0007898508 +6 -0.0007208508 +7 -0.0005052097 +8 -0.0003904475 +9 -0.0002143108 +10 0.0002699915 +11 0.0005522511 +12 0.0009415114 +13 0.001742898 +14 0.002271256 +15 0.00298867 +16 0.004261138 +17 0.005216682 +18 0.006483415 +19 0.008564026 +20 0.01016081 +21 0.01217882 +22 0.01532311 +23 0.01729756 +24 0.01958372 +25 0.02292205 +26 0.02297383 +27 0.022528 +28 0.02192701 +29 0.01220059 +30 -0.0001849834 +31 -0.01622198 +32 -0.05814613 +33 -0.1063785 +34 -0.1650525 +35 -0.3421819 +36 -0.6477299 +37 -0.4290026 +38 -0.1902644 +39 -0.1370625 +40 -0.08386056 +41 -0.03327142 +42 -0.01873091 +43 -0.004190402 +44 0.0005504403 +45 0.002783816 +46 0.005017191 +47 0.002733731 +48 0.001481711 +49 0.0002296912 +50 -0.0007460173 +51 -0.002091124 +52 -0.003436231 +53 -0.002543074 +54 -0.004153729 +55 -0.005764385 +56 -0.004799138 +57 -0.007634567 +58 -0.01047 +59 -0.009494969 +Maximum potential change = 0.001362494 +Maximum charge distribution change = 0.0007836875 + +Current early stop count is: 0 + +Starting outer iteration number: 341 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998908 +2 3.997969 +3 0 +4 3.999308 +5 3.997506 +6 0 +7 3.999717 +8 3.996609 +9 0 +10 4.000886 +11 3.99496 +12 0 +13 4.001133 +14 3.992991 +15 0 +16 4.001235 +17 3.990424 +18 0 +19 4.002013 +20 3.98638 +21 0 +22 4.00412 +23 3.979609 +24 0 +25 4.00716 +26 3.968128 +27 0 +28 4.011853 +29 3.941729 +30 0 +31 4.015491 +32 3.838778 +33 0 +34 4.00838 +35 3.077172 +36 0 +37 33.24295 +38 14.68234 +39 28.7641 +40 0 +41 14.07406 +42 28.55106 +43 0 +44 13.8175 +45 28.43363 +46 0 +47 13.78327 +48 28.41157 +49 0 +50 13.81112 +51 28.42145 +52 0 +53 13.82114 +54 28.4225 +55 0 +56 13.83537 +57 28.4324 +58 0 +59 13.84135 +60 28.45042 + +Charge difference profile (A^-1): +1 -5.960088e-05 +2 0.0008298874 +3 0 +4 -0.0004513081 +5 0.001278877 +6 0 +7 -0.0008687923 +8 0.002189639 +9 0 +10 -0.00202931 +11 0.00382536 +12 0 +13 -0.002285074 +14 0.00580714 +15 0 +16 -0.00237823 +17 0.008360488 +18 0 +19 -0.003165107 +20 0.01241887 +21 0 +22 -0.00526316 +23 0.0191763 +24 0 +25 -0.008311916 +26 0.03067067 +27 0 +28 -0.01299601 +29 0.05705602 +30 0 +31 -0.01664307 +32 0.1600208 +33 0 +34 -0.009523256 +35 0.9216124 +36 0 +37 -4.820382 +38 -0.8660376 +39 -0.3387119 +40 0 +41 -0.263716 +42 -0.1284925 +43 0 +44 -0.001198464 +45 -0.008239383 +46 0 +47 0.02707646 +48 0.01100262 +49 0 +50 0.00518181 +51 0.003939044 +52 0 +53 -0.01079012 +54 7.083403e-05 +55 0 +56 -0.01907252 +57 -0.007007223 +58 0 +59 -0.03100544 +60 -0.02785269 + + +Inner cycle number 1: +Max det_pot = 0.006885574 + +Inner cycle number 2: +Max det_pot = 0.001558299 + +Inner cycle number 3: +Max det_pot = 0.001411565 + +Inner cycle number 4: +Max det_pot = 0.001277903 + +Inner cycle number 5: +Max det_pot = 0.001156255 + +Inner cycle number 6: +Max det_pot = 0.001045657 + +Inner cycle number 7: +Max det_pot = 0.0009452019 + +Inner cycle number 8: +Max det_pot = 0.0008540399 + +Inner cycle number 9: +Max det_pot = 0.0007713771 + +Inner cycle number 10: +Max det_pot = 0.0006964752 + +Inner cycle number 11: +Max det_pot = 0.0006286502 + +Inner cycle number 12: +Max det_pot = 0.0005672698 + +Inner cycle number 13: +Max det_pot = 0.0005117517 + +Inner cycle number 14: +Max det_pot = 0.0004615602 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009177644 +1 -0.0009008234 +2 -0.0009158243 +3 -0.0009082729 +4 -0.0008201662 +5 -0.0007868879 +6 -0.0007174162 +7 -0.0005000085 +8 -0.0003853616 +9 -0.000208423 +10 0.0002780768 +11 0.0005610471 +12 0.0009519313 +13 0.001756643 +14 0.002286727 +15 0.003006865 +16 0.004284157 +17 0.005242032 +18 0.006511926 +19 0.008597607 +20 0.01019485 +21 0.01221279 +22 0.01535684 +23 0.01732204 +24 0.01959495 +25 0.0229154 +26 0.02293117 +27 0.02244093 +28 0.02178557 +29 0.01197812 +30 -0.000498296 +31 -0.01663627 +32 -0.05868759 +33 -0.1070499 +34 -0.1658526 +35 -0.3431376 +36 -0.6489543 +37 -0.4299545 +38 -0.1909588 +39 -0.137582 +40 -0.08420528 +41 -0.03344485 +42 -0.01884474 +43 -0.004244642 +44 0.0005387062 +45 0.002782986 +46 0.005027267 +47 0.002743203 +48 0.001490455 +49 0.0002377067 +50 -0.0007445313 +51 -0.002091237 +52 -0.003437944 +53 -0.002549542 +54 -0.004162158 +55 -0.005774774 +56 -0.004813352 +57 -0.007651118 +58 -0.01048888 +59 -0.009517185 +Maximum potential change = 0.001360627 +Maximum charge distribution change = 0.0007594907 + +Current early stop count is: 0 + +Starting outer iteration number: 342 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99891 +2 3.997948 +3 0 +4 3.999311 +5 3.997481 +6 0 +7 3.99972 +8 3.996581 +9 0 +10 4.00089 +11 3.994934 +12 0 +13 4.001138 +14 3.992964 +15 0 +16 4.001243 +17 3.990393 +18 0 +19 4.002026 +20 3.986348 +21 0 +22 4.004142 +23 3.979584 +24 0 +25 4.007192 +26 3.968102 +27 0 +28 4.011889 +29 3.941686 +30 0 +31 4.015516 +32 3.83868 +33 0 +34 4.008378 +35 3.076918 +36 0 +37 33.24245 +38 14.68163 +39 28.76411 +40 0 +41 14.07437 +42 28.55129 +43 0 +44 13.81762 +45 28.4337 +46 0 +47 13.78326 +48 28.41157 +49 0 +50 13.81108 +51 28.42144 +52 0 +53 13.82111 +54 28.42249 +55 0 +56 13.83535 +57 28.43239 +58 0 +59 13.84133 +60 28.45041 + +Charge difference profile (A^-1): +1 -6.170498e-05 +2 0.0008509722 +3 0 +4 -0.0004534058 +5 0.001304332 +6 0 +7 -0.0008712679 +8 0.002218044 +9 0 +10 -0.002032596 +11 0.003851014 +12 0 +13 -0.002289837 +14 0.005834413 +15 0 +16 -0.002385748 +17 0.008391972 +18 0 +19 -0.003177834 +20 0.01245076 +21 0 +22 -0.005284404 +23 0.01920049 +24 0 +25 -0.008343126 +26 0.03069638 +27 0 +28 -0.01303154 +29 0.05709904 +30 0 +31 -0.0166672 +32 0.1601186 +33 0 +34 -0.00952054 +35 0.9218673 +36 0 +37 -4.819877 +38 -0.8653334 +39 -0.3387202 +40 0 +41 -0.2640263 +42 -0.1287223 +43 0 +44 -0.001317802 +45 -0.008313552 +46 0 +47 0.02708837 +48 0.01099938 +49 0 +50 0.00521943 +51 0.003953286 +52 0 +53 -0.010759 +54 8.223863e-05 +55 0 +56 -0.01905331 +57 -0.006999564 +58 0 +59 -0.03098298 +60 -0.02783728 + + +Inner cycle number 1: +Max det_pot = 0.006884617 + +Inner cycle number 2: +Max det_pot = 0.001556189 + +Inner cycle number 3: +Max det_pot = 0.00140964 + +Inner cycle number 4: +Max det_pot = 0.00127615 + +Inner cycle number 5: +Max det_pot = 0.001154661 + +Inner cycle number 6: +Max det_pot = 0.001044208 + +Inner cycle number 7: +Max det_pot = 0.0009438868 + +Inner cycle number 8: +Max det_pot = 0.000852847 + +Inner cycle number 9: +Max det_pot = 0.0007702958 + +Inner cycle number 10: +Max det_pot = 0.0006954958 + +Inner cycle number 11: +Max det_pot = 0.0006277636 + +Inner cycle number 12: +Max det_pot = 0.0005664678 + +Inner cycle number 13: +Max det_pot = 0.0005110264 + +Inner cycle number 14: +Max det_pot = 0.0004609047 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009160835 +1 -0.0008985083 +2 -0.0009139296 +3 -0.0009062112 +4 -0.0008168651 +5 -0.000783865 +6 -0.0007139222 +7 -0.0004947622 +8 -0.0003802056 +9 -0.0002024737 +10 0.0002862117 +11 0.0005699142 +12 0.0009624205 +13 0.001770439 +14 0.002302276 +15 0.003025135 +16 0.004307209 +17 0.005267442 +18 0.006540467 +19 0.008631133 +20 0.01022884 +21 0.01224662 +22 0.0153903 +23 0.01734619 +24 0.01960573 +25 0.0229081 +26 0.02288782 +27 0.02235307 +28 0.02164318 +29 0.01175483 +30 -0.0008123542 +31 -0.01705127 +32 -0.0592293 +33 -0.1077212 +34 -0.1666523 +35 -0.3440925 +36 -0.650177 +37 -0.4309056 +38 -0.1916534 +39 -0.1381019 +40 -0.08455039 +41 -0.0336187 +42 -0.01895891 +43 -0.004299124 +44 0.0005268439 +45 0.00278207 +46 0.005037296 +47 0.002752673 +48 0.001499206 +49 0.0002457391 +50 -0.0007430236 +51 -0.002091328 +52 -0.003439633 +53 -0.002555995 +54 -0.004170572 +55 -0.005785149 +56 -0.004827558 +57 -0.007667653 +58 -0.01050775 +59 -0.009539375 +Maximum potential change = 0.001358749 +Maximum charge distribution change = 0.0007825108 + +Current early stop count is: 0 + +Starting outer iteration number: 343 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998912 +2 3.997927 +3 0 +4 3.999313 +5 3.997457 +6 0 +7 3.999722 +8 3.996555 +9 0 +10 4.000893 +11 3.99491 +12 0 +13 4.001143 +14 3.992939 +15 0 +16 4.001251 +17 3.990365 +18 0 +19 4.002039 +20 3.986321 +21 0 +22 4.004163 +23 3.979564 +24 0 +25 4.007223 +26 3.968082 +27 0 +28 4.011924 +29 3.94165 +30 0 +31 4.01554 +32 3.838591 +33 0 +34 4.008375 +35 3.07667 +36 0 +37 33.24197 +38 14.68095 +39 28.76412 +40 0 +41 14.07468 +42 28.55152 +43 0 +44 13.81774 +45 28.43378 +46 0 +47 13.78325 +48 28.41157 +49 0 +50 13.81104 +51 28.42142 +52 0 +53 13.82108 +54 28.42248 +55 0 +56 13.83534 +57 28.43238 +58 0 +59 13.84131 +60 28.45039 + +Charge difference profile (A^-1): +1 -6.388967e-05 +2 0.0008711517 +3 0 +4 -0.0004555947 +5 0.001328101 +6 0 +7 -0.0008738496 +8 0.002244045 +9 0 +10 -0.002035984 +11 0.003874703 +12 0 +13 -0.002294716 +14 0.005859281 +15 0 +16 -0.002393415 +17 0.008419758 +18 0 +19 -0.003190732 +20 0.01247811 +21 0 +22 -0.005305803 +23 0.01922069 +24 0 +25 -0.008374458 +26 0.03071697 +27 0 +28 -0.01306715 +29 0.05713491 +30 0 +31 -0.01669141 +32 0.1602077 +33 0 +34 -0.00951799 +35 0.9221148 +36 0 +37 -4.819397 +38 -0.8646474 +39 -0.3387354 +40 0 +41 -0.2643362 +42 -0.1289529 +43 0 +44 -0.00143757 +45 -0.008387633 +46 0 +47 0.0271022 +48 0.01099598 +49 0 +50 0.005259389 +51 0.003968282 +52 0 +53 -0.01073005 +54 9.35706e-05 +55 0 +56 -0.0190344 +57 -0.006991142 +58 0 +59 -0.03095965 +60 -0.0278209 + + +Inner cycle number 1: +Max det_pot = 0.006883721 + +Inner cycle number 2: +Max det_pot = 0.0015541 + +Inner cycle number 3: +Max det_pot = 0.001407736 + +Inner cycle number 4: +Max det_pot = 0.001274416 + +Inner cycle number 5: +Max det_pot = 0.001153084 + +Inner cycle number 6: +Max det_pot = 0.001042775 + +Inner cycle number 7: +Max det_pot = 0.0009425858 + +Inner cycle number 8: +Max det_pot = 0.0008516669 + +Inner cycle number 9: +Max det_pot = 0.0007692261 + +Inner cycle number 10: +Max det_pot = 0.000694527 + +Inner cycle number 11: +Max det_pot = 0.0006268866 + +Inner cycle number 12: +Max det_pot = 0.0005656743 + +Inner cycle number 13: +Max det_pot = 0.0005103089 + +Inner cycle number 14: +Max det_pot = 0.0004602562 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009143452 +1 -0.0008961492 +2 -0.0009119876 +3 -0.000904101 +4 -0.0008135237 +5 -0.0007807837 +6 -0.0007103706 +7 -0.0004894786 +8 -0.0003749827 +9 -0.0001964643 +10 0.0002943902 +11 0.0005788501 +12 0.0009729768 +13 0.001784281 +14 0.0023179 +15 0.003043475 +16 0.004330283 +17 0.005292906 +18 0.006569034 +19 0.008664591 +20 0.01026276 +21 0.01228031 +22 0.01542347 +23 0.01737 +24 0.01961604 +25 0.02290012 +26 0.02284376 +27 0.0222644 +28 0.02149983 +29 0.01153071 +30 -0.001127162 +31 -0.01746698 +32 -0.05977128 +33 -0.1083924 +34 -0.1674516 +35 -0.3450466 +36 -0.651398 +37 -0.431856 +38 -0.1923482 +39 -0.1386221 +40 -0.08489591 +41 -0.03379299 +42 -0.01907342 +43 -0.00435385 +44 0.0005148531 +45 0.002781067 +46 0.005047282 +47 0.00276214 +48 0.001507965 +49 0.0002537912 +50 -0.0007414938 +51 -0.002091399 +52 -0.003441304 +53 -0.002562435 +54 -0.004178972 +55 -0.00579551 +56 -0.004841754 +57 -0.007684172 +58 -0.01052659 +59 -0.009561537 +Maximum potential change = 0.001356891 +Maximum charge distribution change = 0.0007621255 + +Current early stop count is: 0 + +Starting outer iteration number: 344 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998914 +2 3.997908 +3 0 +4 3.999315 +5 3.997434 +6 0 +7 3.999725 +8 3.996531 +9 0 +10 4.000896 +11 3.994888 +12 0 +13 4.001148 +14 3.992916 +15 0 +16 4.001258 +17 3.99034 +18 0 +19 4.002052 +20 3.986297 +21 0 +22 4.004184 +23 3.979547 +24 0 +25 4.007254 +26 3.968065 +27 0 +28 4.01196 +29 3.941619 +30 0 +31 4.015564 +32 3.838508 +33 0 +34 4.008373 +35 3.076428 +36 0 +37 33.24148 +38 14.68026 +39 28.76414 +40 0 +41 14.07499 +42 28.55175 +43 0 +44 13.81786 +45 28.43385 +46 0 +47 13.78324 +48 28.41158 +49 0 +50 13.81101 +51 28.42141 +52 0 +53 13.82105 +54 28.42247 +55 0 +56 13.83532 +57 28.43237 +58 0 +59 13.84129 +60 28.45038 + +Charge difference profile (A^-1): +1 -6.60444e-05 +2 0.0008905502 +3 0 +4 -0.0004577521 +5 0.001350474 +6 0 +7 -0.000876407 +8 0.002268099 +9 0 +10 -0.00203935 +11 0.003896755 +12 0 +13 -0.002299582 +14 0.005882182 +15 0 +16 -0.002401086 +17 0.008444637 +18 0 +19 -0.003203648 +20 0.0125019 +21 0 +22 -0.00532721 +23 0.01923769 +24 0 +25 -0.008405759 +26 0.03073347 +27 0 +28 -0.01310267 +29 0.05716545 +30 0 +31 -0.01671551 +32 0.1602903 +33 0 +34 -0.009515435 +35 0.9223564 +36 0 +37 -4.818914 +38 -0.8639617 +39 -0.3387488 +40 0 +41 -0.264646 +42 -0.1291837 +43 0 +44 -0.001561848 +45 -0.008464358 +46 0 +47 0.02711021 +48 0.0109901 +49 0 +50 0.005295682 +51 0.00398176 +52 0 +53 -0.01070171 +54 0.0001031866 +55 0 +56 -0.01901501 +57 -0.006982509 +58 0 +59 -0.03093767 +60 -0.02780642 + + +Inner cycle number 1: +Max det_pot = 0.006882881 + +Inner cycle number 2: +Max det_pot = 0.001552015 + +Inner cycle number 3: +Max det_pot = 0.001405835 + +Inner cycle number 4: +Max det_pot = 0.001272686 + +Inner cycle number 5: +Max det_pot = 0.001151509 + +Inner cycle number 6: +Max det_pot = 0.001041345 + +Inner cycle number 7: +Max det_pot = 0.0009412872 + +Inner cycle number 8: +Max det_pot = 0.0008504889 + +Inner cycle number 9: +Max det_pot = 0.0007681585 + +Inner cycle number 10: +Max det_pot = 0.0006935599 + +Inner cycle number 11: +Max det_pot = 0.0006260112 + +Inner cycle number 12: +Max det_pot = 0.0005648823 + +Inner cycle number 13: +Max det_pot = 0.0005095927 + +Inner cycle number 14: +Max det_pot = 0.0004596089 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009125508 +1 -0.0008937484 +2 -0.0009099988 +3 -0.0009019428 +4 -0.0008101463 +5 -0.0007776459 +6 -0.0007067629 +7 -0.0004841633 +8 -0.0003696958 +9 -0.0001903957 +10 0.0003026074 +11 0.0005878525 +12 0.0009835987 +13 0.001798161 +14 0.002333594 +15 0.003061882 +16 0.004353371 +17 0.005318421 +18 0.006597622 +19 0.00869797 +20 0.01029661 +21 0.01231385 +22 0.01545634 +23 0.01739346 +24 0.01962588 +25 0.02289147 +26 0.022799 +27 0.02217493 +28 0.0213555 +29 0.01130577 +30 -0.001442721 +31 -0.01788342 +32 -0.06031354 +33 -0.1090636 +34 -0.1682506 +35 -0.3459999 +36 -0.6526173 +37 -0.4328056 +38 -0.1930433 +39 -0.1391425 +40 -0.08524184 +41 -0.0339677 +42 -0.01918826 +43 -0.004408825 +44 0.0005027319 +45 0.002779973 +46 0.005057215 +47 0.002771602 +48 0.00151673 +49 0.0002618578 +50 -0.000739943 +51 -0.002091449 +52 -0.003442955 +53 -0.002568861 +54 -0.004187358 +55 -0.005805856 +56 -0.004855941 +57 -0.007700675 +58 -0.01054541 +59 -0.009583673 +Maximum potential change = 0.001355037 +Maximum charge distribution change = 0.0007619465 + +Current early stop count is: 0 + +Starting outer iteration number: 345 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998917 +2 3.99789 +3 0 +4 3.999317 +5 3.997414 +6 0 +7 3.999727 +8 3.996509 +9 0 +10 4.0009 +11 3.994868 +12 0 +13 4.001153 +14 3.992896 +15 0 +16 4.001266 +17 3.990318 +18 0 +19 4.002065 +20 3.986277 +21 0 +22 4.004206 +23 3.979534 +24 0 +25 4.007285 +26 3.968053 +27 0 +28 4.011995 +29 3.941594 +30 0 +31 4.015588 +32 3.838431 +33 0 +34 4.00837 +35 3.076193 +36 0 +37 33.241 +38 14.67957 +39 28.76415 +40 0 +41 14.0753 +42 28.55198 +43 0 +44 13.81798 +45 28.43393 +46 0 +47 13.78323 +48 28.41158 +49 0 +50 13.81097 +51 28.42139 +52 0 +53 13.82102 +54 28.42246 +55 0 +56 13.8353 +57 28.43236 +58 0 +59 13.84126 +60 28.45036 + +Charge difference profile (A^-1): +1 -6.818956e-05 +2 0.0009088367 +3 0 +4 -0.0004599017 +5 0.001371126 +6 0 +7 -0.0008789655 +8 0.002289921 +9 0 +10 -0.00204272 +11 0.003916798 +12 0 +13 -0.002304459 +14 0.005902788 +15 0 +16 -0.002408787 +17 0.008466477 +18 0 +19 -0.00321661 +20 0.01252193 +21 0 +22 -0.005348652 +23 0.0192512 +24 0 +25 -0.008437053 +26 0.0307456 +27 0 +28 -0.01313813 +29 0.05719115 +30 0 +31 -0.01673954 +32 0.1603671 +33 0 +34 -0.009512905 +35 0.9225923 +36 0 +37 -4.818428 +38 -0.8632725 +39 -0.3387593 +40 0 +41 -0.2649538 +42 -0.1294132 +43 0 +44 -0.001683187 +45 -0.008539826 +46 0 +47 0.02712212 +48 0.01098652 +49 0 +50 0.005333793 +51 0.003996079 +52 0 +53 -0.01067163 +54 0.0001147974 +55 0 +56 -0.01899474 +57 -0.006973697 +58 0 +59 -0.03091512 +60 -0.02779088 + + +Inner cycle number 1: +Max det_pot = 0.006882107 + +Inner cycle number 2: +Max det_pot = 0.001549935 + +Inner cycle number 3: +Max det_pot = 0.001403939 + +Inner cycle number 4: +Max det_pot = 0.001270958 + +Inner cycle number 5: +Max det_pot = 0.001149938 + +Inner cycle number 6: +Max det_pot = 0.001039917 + +Inner cycle number 7: +Max det_pot = 0.0009399912 + +Inner cycle number 8: +Max det_pot = 0.0008493134 + +Inner cycle number 9: +Max det_pot = 0.000767093 + +Inner cycle number 10: +Max det_pot = 0.0006925948 + +Inner cycle number 11: +Max det_pot = 0.0006251376 + +Inner cycle number 12: +Max det_pot = 0.000564092 + +Inner cycle number 13: +Max det_pot = 0.0005088781 + +Inner cycle number 14: +Max det_pot = 0.000458963 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009107022 +1 -0.0008913099 +2 -0.0009079638 +3 -0.0008997379 +4 -0.0008067389 +5 -0.0007744536 +6 -0.0007031008 +7 -0.0004788233 +8 -0.0003643481 +9 -0.0001842695 +10 0.0003108569 +11 0.0005969186 +12 0.0009942842 +13 0.001812074 +14 0.002349357 +15 0.003080353 +16 0.004376463 +17 0.005343979 +18 0.006626226 +19 0.008731258 +20 0.01033039 +21 0.01234724 +22 0.0154889 +23 0.01741657 +24 0.01963525 +25 0.02288213 +26 0.02275353 +27 0.02208465 +28 0.0212102 +29 0.01107999 +30 -0.001759036 +31 -0.01830059 +32 -0.06085607 +33 -0.1097347 +34 -0.1690493 +35 -0.3469523 +36 -0.653835 +37 -0.4337546 +38 -0.1937385 +39 -0.1396633 +40 -0.08558816 +41 -0.03414285 +42 -0.01930345 +43 -0.004464044 +44 0.0004904811 +45 0.002778792 +46 0.005067102 +47 0.002781062 +48 0.001525502 +49 0.0002699417 +50 -0.0007383705 +51 -0.002091478 +52 -0.003444585 +53 -0.002575272 +54 -0.004195729 +55 -0.005816187 +56 -0.004870118 +57 -0.007717161 +58 -0.0105642 +59 -0.009605782 +Maximum potential change = 0.001353186 +Maximum charge distribution change = 0.0007657787 + +Current early stop count is: 0 + +Starting outer iteration number: 346 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998919 +2 3.997874 +3 0 +4 3.999319 +5 3.997396 +6 0 +7 3.99973 +8 3.996491 +9 0 +10 4.000903 +11 3.994851 +12 0 +13 4.001158 +14 3.992879 +15 0 +16 4.001274 +17 3.990302 +18 0 +19 4.002078 +20 3.986263 +21 0 +22 4.004227 +23 3.979526 +24 0 +25 4.007317 +26 3.968047 +27 0 +28 4.012031 +29 3.941576 +30 0 +31 4.015612 +32 3.838364 +33 0 +34 4.008368 +35 3.075965 +36 0 +37 33.24052 +38 14.67889 +39 28.76416 +40 0 +41 14.07561 +42 28.55221 +43 0 +44 13.81811 +45 28.434 +46 0 +47 13.78321 +48 28.41159 +49 0 +50 13.81093 +51 28.42138 +52 0 +53 13.82099 +54 28.42244 +55 0 +56 13.83528 +57 28.43235 +58 0 +59 13.84124 +60 28.45034 + +Charge difference profile (A^-1): +1 -7.038487e-05 +2 0.0009248456 +3 0 +4 -0.0004621087 +5 0.001388635 +6 0 +7 -0.0008815933 +8 0.002307903 +9 0 +10 -0.00204616 +11 0.003933389 +12 0 +13 -0.002309417 +14 0.005919506 +15 0 +16 -0.002416593 +17 0.008483296 +18 0 +19 -0.003229695 +20 0.01253606 +21 0 +22 -0.005370205 +23 0.01925925 +24 0 +25 -0.008468418 +26 0.03075116 +27 0 +28 -0.01317361 +29 0.05720917 +30 0 +31 -0.01676358 +32 0.160435 +33 0 +34 -0.009510486 +35 0.9228197 +36 0 +37 -4.817949 +38 -0.8625882 +39 -0.3387703 +40 0 +41 -0.2652612 +42 -0.129643 +43 0 +44 -0.001805853 +45 -0.008615818 +46 0 +47 0.02713337 +48 0.01098203 +49 0 +50 0.005371197 +51 0.004009592 +52 0 +53 -0.01064219 +54 0.0001263196 +55 0 +56 -0.01897447 +57 -0.006964848 +58 0 +59 -0.03089024 +60 -0.0277741 + + +Inner cycle number 1: +Max det_pot = 0.006881421 + +Inner cycle number 2: +Max det_pot = 0.001547864 + +Inner cycle number 3: +Max det_pot = 0.001402051 + +Inner cycle number 4: +Max det_pot = 0.00126924 + +Inner cycle number 5: +Max det_pot = 0.001148375 + +Inner cycle number 6: +Max det_pot = 0.001038497 + +Inner cycle number 7: +Max det_pot = 0.0009387018 + +Inner cycle number 8: +Max det_pot = 0.0008481438 + +Inner cycle number 9: +Max det_pot = 0.0007660329 + +Inner cycle number 10: +Max det_pot = 0.0006916346 + +Inner cycle number 11: +Max det_pot = 0.0006242684 + +Inner cycle number 12: +Max det_pot = 0.0005633057 + +Inner cycle number 13: +Max det_pot = 0.0005081671 + +Inner cycle number 14: +Max det_pot = 0.0004583204 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009088027 +1 -0.0008888423 +2 -0.0009058843 +3 -0.0008974882 +4 -0.000803313 +5 -0.0007712099 +6 -0.0006993875 +7 -0.0004734723 +8 -0.0003589436 +9 -0.0001780884 +10 0.0003191264 +11 0.000606045 +12 0.00100503 +13 0.001826004 +14 0.002365183 +15 0.003098883 +16 0.004399542 +17 0.005369574 +18 0.00665484 +19 0.008764436 +20 0.01036409 +21 0.01238046 +22 0.01552114 +23 0.01743931 +24 0.01964413 +25 0.02287207 +26 0.02270733 +27 0.02199356 +28 0.0210639 +29 0.01085337 +30 -0.00207611 +31 -0.01871851 +32 -0.0613989 +33 -0.1104057 +34 -0.1698478 +35 -0.347904 +36 -0.655051 +37 -0.4347028 +38 -0.194434 +39 -0.1401844 +40 -0.08593488 +41 -0.03431843 +42 -0.01941897 +43 -0.004519511 +44 0.0004781 +45 0.002777521 +46 0.005076942 +47 0.002790518 +48 0.00153428 +49 0.0002780418 +50 -0.000736777 +51 -0.002091486 +52 -0.003446195 +53 -0.002581669 +54 -0.004204086 +55 -0.005826502 +56 -0.004884286 +57 -0.007733629 +58 -0.01058297 +59 -0.009627863 +Maximum potential change = 0.001351344 +Maximum charge distribution change = 0.0007602813 + +Current early stop count is: 0 + +Starting outer iteration number: 347 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998921 +2 3.997862 +3 0 +4 3.999321 +5 3.997384 +6 0 +7 3.999733 +8 3.996479 +9 0 +10 4.000907 +11 3.99484 +12 0 +13 4.001163 +14 3.992869 +15 0 +16 4.001282 +17 3.990293 +18 0 +19 4.002091 +20 3.986258 +21 0 +22 4.004249 +23 3.979526 +24 0 +25 4.007348 +26 3.968052 +27 0 +28 4.012066 +29 3.94157 +30 0 +31 4.015636 +32 3.83831 +33 0 +34 4.008365 +35 3.075751 +36 0 +37 33.24004 +38 14.6782 +39 28.76417 +40 0 +41 14.07592 +42 28.55244 +43 0 +44 13.81823 +45 28.43408 +46 0 +47 13.78321 +48 28.41159 +49 0 +50 13.8109 +51 28.42137 +52 0 +53 13.82096 +54 28.42243 +55 0 +56 13.83526 +57 28.43235 +58 0 +59 13.84122 +60 28.45033 + +Charge difference profile (A^-1): +1 -7.251192e-05 +2 0.0009369047 +3 0 +4 -0.0004642566 +5 0.001400883 +6 0 +7 -0.0008841747 +8 0.002319579 +9 0 +10 -0.002049554 +11 0.003944377 +12 0 +13 -0.002314342 +14 0.005929903 +15 0 +16 -0.00242439 +17 0.008491892 +18 0 +19 -0.003242791 +20 0.01254079 +21 0 +22 -0.005391756 +23 0.01925873 +24 0 +25 -0.008499745 +26 0.03074661 +27 0 +28 -0.013209 +29 0.05721449 +30 0 +31 -0.01678752 +32 0.1604882 +33 0 +34 -0.009508073 +35 0.9230341 +36 0 +37 -4.817468 +38 -0.8619032 +39 -0.3387794 +40 0 +41 -0.265568 +42 -0.1298725 +43 0 +44 -0.001929176 +45 -0.008692213 +46 0 +47 0.0271422 +48 0.01097643 +49 0 +50 0.005406227 +51 0.004022518 +52 0 +53 -0.01061456 +54 0.0001361535 +55 0 +56 -0.01895631 +57 -0.006956981 +58 0 +59 -0.03086775 +60 -0.02775893 + + +Inner cycle number 1: +Max det_pot = 0.006880846 + +Inner cycle number 2: +Max det_pot = 0.001545799 + +Inner cycle number 3: +Max det_pot = 0.001400168 + +Inner cycle number 4: +Max det_pot = 0.001267525 + +Inner cycle number 5: +Max det_pot = 0.001146816 + +Inner cycle number 6: +Max det_pot = 0.00103708 + +Inner cycle number 7: +Max det_pot = 0.0009374156 + +Inner cycle number 8: +Max det_pot = 0.0008469772 + +Inner cycle number 9: +Max det_pot = 0.0007649755 + +Inner cycle number 10: +Max det_pot = 0.0006906769 + +Inner cycle number 11: +Max det_pot = 0.0006234015 + +Inner cycle number 12: +Max det_pot = 0.0005625214 + +Inner cycle number 13: +Max det_pot = 0.0005074579 + +Inner cycle number 14: +Max det_pot = 0.0004576794 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009068561 +1 -0.0008863607 +2 -0.0009037629 +3 -0.0008951964 +4 -0.0007998882 +5 -0.000767919 +6 -0.0006956266 +7 -0.0004681331 +8 -0.000353488 +9 -0.0001718556 +10 0.0003273955 +11 0.0006152267 +12 0.001015832 +13 0.00183993 +14 0.002381066 +15 0.003117466 +16 0.004422578 +17 0.005395198 +18 0.006683455 +19 0.008797469 +20 0.01039768 +21 0.01241352 +22 0.01555301 +23 0.01746169 +24 0.01965252 +25 0.02286128 +26 0.02266041 +27 0.02190164 +28 0.02091655 +29 0.0106259 +30 -0.002393952 +31 -0.01913723 +32 -0.06194203 +33 -0.1110767 +34 -0.170646 +35 -0.348855 +36 -0.6562654 +37 -0.4356503 +38 -0.1951297 +39 -0.1407058 +40 -0.08628199 +41 -0.03449444 +42 -0.01953483 +43 -0.004575224 +44 0.0004655882 +45 0.00277616 +46 0.005086731 +47 0.00279997 +48 0.001543062 +49 0.0002861548 +50 -0.0007351628 +51 -0.002091475 +52 -0.003447788 +53 -0.002588053 +54 -0.004212429 +55 -0.005836804 +56 -0.004898445 +57 -0.007750082 +58 -0.01060172 +59 -0.009649918 +Maximum potential change = 0.001349507 +Maximum charge distribution change = 0.0007611371 + +Current early stop count is: 0 + +Starting outer iteration number: 348 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998923 +2 3.997856 +3 0 +4 3.999324 +5 3.99738 +6 0 +7 3.999735 +8 3.996477 +9 0 +10 4.00091 +11 3.994838 +12 0 +13 4.001168 +14 3.992868 +15 0 +16 4.001289 +17 3.990297 +18 0 +19 4.002104 +20 3.986267 +21 0 +22 4.004271 +23 3.979539 +24 0 +25 4.00738 +26 3.968072 +27 0 +28 4.012102 +29 3.941584 +30 0 +31 4.01566 +32 3.838278 +33 0 +34 4.008363 +35 3.075555 +36 0 +37 33.23956 +38 14.67752 +39 28.76418 +40 0 +41 14.07622 +42 28.55267 +43 0 +44 13.81835 +45 28.43416 +46 0 +47 13.78319 +48 28.4116 +49 0 +50 13.81086 +51 28.42135 +52 0 +53 13.82093 +54 28.42242 +55 0 +56 13.83524 +57 28.43234 +58 0 +59 13.84119 +60 28.45031 + +Charge difference profile (A^-1): +1 -7.465112e-05 +2 0.000942967 +3 0 +4 -0.0004664387 +5 0.001405231 +6 0 +7 -0.0008868093 +8 0.002321846 +9 0 +10 -0.002053 +11 0.003946939 +12 0 +13 -0.002319333 +14 0.005930857 +15 0 +16 -0.00243229 +17 0.008488365 +18 0 +19 -0.003256015 +20 0.01253165 +21 0 +22 -0.00541342 +23 0.01924548 +24 0 +25 -0.008531154 +26 0.03072704 +27 0 +28 -0.01324445 +29 0.05720123 +30 0 +31 -0.01681153 +32 0.1605201 +33 0 +34 -0.0095058 +35 0.9232295 +36 0 +37 -4.816994 +38 -0.8612229 +39 -0.3387893 +40 0 +41 -0.2658737 +42 -0.1301012 +43 0 +44 -0.002051013 +45 -0.008767905 +46 0 +47 0.02715314 +48 0.01097207 +49 0 +50 0.005444243 +51 0.004036861 +52 0 +53 -0.01058558 +54 0.0001468346 +55 0 +56 -0.01893745 +57 -0.006948696 +58 0 +59 -0.03084594 +60 -0.02774408 + + +Inner cycle number 1: +Max det_pot = 0.006880432 + +Inner cycle number 2: +Max det_pot = 0.001543744 + +Inner cycle number 3: +Max det_pot = 0.001398295 + +Inner cycle number 4: +Max det_pot = 0.00126582 + +Inner cycle number 5: +Max det_pot = 0.001145264 + +Inner cycle number 6: +Max det_pot = 0.00103567 + +Inner cycle number 7: +Max det_pot = 0.000936136 + +Inner cycle number 8: +Max det_pot = 0.0008458165 + +Inner cycle number 9: +Max det_pot = 0.0007639235 + +Inner cycle number 10: +Max det_pot = 0.0006897241 + +Inner cycle number 11: +Max det_pot = 0.000622539 + +Inner cycle number 12: +Max det_pot = 0.0005617411 + +Inner cycle number 13: +Max det_pot = 0.0005067524 + +Inner cycle number 14: +Max det_pot = 0.0004570418 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.000904869 +1 -0.0008838878 +2 -0.0009016039 +3 -0.0008928673 +4 -0.0007964937 +5 -0.0007645875 +6 -0.0006918244 +7 -0.00046284 +8 -0.000347989 +9 -0.000165577 +10 0.0003356334 +11 0.0006244566 +12 0.001026684 +13 0.001853817 +14 0.002396999 +15 0.003136093 +16 0.004445528 +17 0.005420839 +18 0.006712061 +19 0.008830308 +20 0.01043117 +21 0.01244639 +22 0.01558449 +23 0.01748368 +24 0.0196604 +25 0.02284969 +26 0.02261275 +27 0.02180889 +28 0.02076811 +29 0.01039757 +30 -0.002712573 +31 -0.01955681 +32 -0.06248548 +33 -0.1117477 +34 -0.1714441 +35 -0.3498052 +36 -0.6574781 +37 -0.436597 +38 -0.1958256 +39 -0.1412275 +40 -0.0866295 +41 -0.03467088 +42 -0.01965103 +43 -0.004631183 +44 0.0004529461 +45 0.002774709 +46 0.005096472 +47 0.002809418 +48 0.001551851 +49 0.0002942851 +50 -0.0007335269 +51 -0.002091444 +52 -0.00344936 +53 -0.002594423 +54 -0.004220758 +55 -0.005847093 +56 -0.004912595 +57 -0.007766519 +58 -0.01062044 +59 -0.009671947 +Maximum potential change = 0.001347679 +Maximum charge distribution change = 0.0007559507 + +Current early stop count is: 0 + +Starting outer iteration number: 349 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998925 +2 3.997859 +3 0 +4 3.999326 +5 3.997387 +6 0 +7 3.999738 +8 3.996489 +9 0 +10 4.000914 +11 3.994848 +12 0 +13 4.001173 +14 3.992881 +15 0 +16 4.001297 +17 3.990318 +18 0 +19 4.002118 +20 3.986297 +21 0 +22 4.004292 +23 3.979572 +24 0 +25 4.007411 +26 3.968114 +27 0 +28 4.012137 +29 3.941624 +30 0 +31 4.015684 +32 3.838278 +33 0 +34 4.008361 +35 3.075388 +36 0 +37 33.23909 +38 14.67685 +39 28.76419 +40 0 +41 14.07653 +42 28.5529 +43 0 +44 13.81848 +45 28.43423 +46 0 +47 13.78318 +48 28.4116 +49 0 +50 13.81082 +51 28.42134 +52 0 +53 13.8209 +54 28.42241 +55 0 +56 13.83522 +57 28.43233 +58 0 +59 13.84117 +60 28.4503 + +Charge difference profile (A^-1): +1 -7.68611e-05 +2 0.0009400637 +3 0 +4 -0.0004687191 +5 0.001397789 +6 0 +7 -0.000889565 +8 0.002310056 +9 0 +10 -0.002056565 +11 0.003936708 +12 0 +13 -0.00232446 +14 0.005917605 +15 0 +16 -0.002440365 +17 0.00846697 +18 0 +19 -0.003269442 +20 0.01250178 +21 0 +22 -0.005435273 +23 0.01921287 +24 0 +25 -0.008562722 +26 0.03068431 +27 0 +28 -0.01328003 +29 0.05716075 +30 0 +31 -0.01683567 +32 0.1605207 +33 0 +34 -0.009503753 +35 0.9233967 +36 0 +37 -4.816525 +38 -0.8605476 +39 -0.3387998 +40 0 +41 -0.2661785 +42 -0.1303298 +43 0 +44 -0.002174507 +45 -0.008844646 +46 0 +47 0.02716285 +48 0.01096749 +49 0 +50 0.005482602 +51 0.004051301 +52 0 +53 -0.01055572 +54 0.0001582766 +55 0 +56 -0.01891595 +57 -0.006939099 +58 0 +59 -0.03082164 +60 -0.02772826 + + +Inner cycle number 1: +Max det_pot = 0.006880252 + +Inner cycle number 2: +Max det_pot = 0.001541699 + +Inner cycle number 3: +Max det_pot = 0.001396431 + +Inner cycle number 4: +Max det_pot = 0.001264122 + +Inner cycle number 5: +Max det_pot = 0.001143721 + +Inner cycle number 6: +Max det_pot = 0.001034268 + +Inner cycle number 7: +Max det_pot = 0.0009348628 + +Inner cycle number 8: +Max det_pot = 0.0008446617 + +Inner cycle number 9: +Max det_pot = 0.0007628769 + +Inner cycle number 10: +Max det_pot = 0.0006887761 + +Inner cycle number 11: +Max det_pot = 0.000621681 + +Inner cycle number 12: +Max det_pot = 0.0005609649 + +Inner cycle number 13: +Max det_pot = 0.0005060505 + +Inner cycle number 14: +Max det_pot = 0.0004564074 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0009028512 +1 -0.0008814571 +2 -0.0008994145 +3 -0.0008905084 +4 -0.0007931728 +5 -0.000761225 +6 -0.0006879903 +7 -0.0004576442 +8 -0.000342458 +9 -0.0001592612 +10 0.0003437933 +11 0.0006337243 +12 0.001037577 +13 0.001867612 +14 0.002412968 +15 0.003154752 +16 0.004468326 +17 0.00544648 +18 0.006740642 +19 0.008862877 +20 0.01046453 +21 0.01247908 +22 0.01561549 +23 0.01750527 +24 0.01966777 +25 0.02283721 +26 0.02256432 +27 0.02171529 +28 0.02061847 +29 0.01016835 +30 -0.003031992 +31 -0.01997737 +32 -0.06302927 +33 -0.1124187 +34 -0.1722422 +35 -0.3507549 +36 -0.6586892 +37 -0.4375431 +38 -0.1965217 +39 -0.1417496 +40 -0.0869774 +41 -0.03484775 +42 -0.01976757 +43 -0.004687389 +44 0.0004401726 +45 0.002773168 +46 0.005106164 +47 0.002818862 +48 0.001560647 +49 0.0003024329 +50 -0.0007318694 +51 -0.002091391 +52 -0.003450912 +53 -0.002600778 +54 -0.004229071 +55 -0.005857365 +56 -0.004926735 +57 -0.007782938 +58 -0.01063914 +59 -0.009693948 +Maximum potential change = 0.001345861 +Maximum charge distribution change = 0.0007502921 + +Current early stop count is: 0 + +Starting outer iteration number: 350 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998927 +2 3.997876 +3 0 +4 3.999328 +5 3.997414 +6 0 +7 3.999741 +8 3.996524 +9 0 +10 4.000917 +11 3.994881 +12 0 +13 4.001178 +14 3.992919 +15 0 +16 4.001306 +17 3.99037 +18 0 +19 4.002131 +20 3.986364 +21 0 +22 4.004314 +23 3.97964 +24 0 +25 4.007443 +26 3.968201 +27 0 +28 4.012173 +29 3.941714 +30 0 +31 4.015708 +32 3.838336 +33 0 +34 4.008359 +35 3.075273 +36 0 +37 33.23863 +38 14.67617 +39 28.7642 +40 0 +41 14.07683 +42 28.55313 +43 0 +44 13.8186 +45 28.43431 +46 0 +47 13.78318 +48 28.41161 +49 0 +50 13.81078 +51 28.42132 +52 0 +53 13.82087 +54 28.4224 +55 0 +56 13.8352 +57 28.43232 +58 0 +59 13.84115 +60 28.45028 + +Charge difference profile (A^-1): +1 -7.90861e-05 +2 0.0009225503 +3 0 +4 -0.0004710573 +5 0.001370643 +6 0 +7 -0.0008924129 +8 0.00227414 +9 0 +10 -0.002060213 +11 0.003904138 +12 0 +13 -0.002329692 +14 0.005879716 +15 0 +16 -0.002448607 +17 0.008414811 +18 0 +19 -0.003283071 +20 0.01243485 +21 0 +22 -0.005457309 +23 0.01914494 +24 0 +25 -0.008594447 +26 0.03059763 +27 0 +28 -0.01331581 +29 0.05707063 +30 0 +31 -0.01686003 +32 0.1604627 +33 0 +34 -0.009501966 +35 0.9235118 +36 0 +37 -4.816057 +38 -0.8598724 +39 -0.3388089 +40 0 +41 -0.2664827 +42 -0.1305583 +43 0 +44 -0.002299332 +45 -0.008922277 +46 0 +47 0.02717071 +48 0.01096219 +49 0 +50 0.005518733 +51 0.004064738 +52 0 +53 -0.01052713 +54 0.0001692909 +55 0 +56 -0.0188948 +57 -0.006929658 +58 0 +59 -0.03079834 +60 -0.02771263 + + +Inner cycle number 1: +Max det_pot = 0.006880448 + +Inner cycle number 2: +Max det_pot = 0.001539662 + +Inner cycle number 3: +Max det_pot = 0.001394574 + +Inner cycle number 4: +Max det_pot = 0.001262432 + +Inner cycle number 5: +Max det_pot = 0.001142183 + +Inner cycle number 6: +Max det_pot = 0.001032871 + +Inner cycle number 7: +Max det_pot = 0.0009335945 + +Inner cycle number 8: +Max det_pot = 0.0008435114 + +Inner cycle number 9: +Max det_pot = 0.0007618343 + +Inner cycle number 10: +Max det_pot = 0.0006878318 + +Inner cycle number 11: +Max det_pot = 0.0006208262 + +Inner cycle number 12: +Max det_pot = 0.0005601916 + +Inner cycle number 13: +Max det_pot = 0.0005053513 + +Inner cycle number 14: +Max det_pot = 0.0004557755 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.000900818 +1 -0.000879124 +2 -0.0008972056 +3 -0.0008881311 +4 -0.0007899994 +5 -0.0007578465 +6 -0.0006841388 +7 -0.0004526363 +8 -0.0003369129 +9 -0.0001529222 +10 0.0003517908 +11 0.0006430129 +12 0.001048494 +13 0.001881223 +14 0.002428955 +15 0.003173422 +16 0.004490858 +17 0.005472097 +18 0.006769174 +19 0.008895036 +20 0.01049774 +21 0.01251154 +22 0.01564588 +23 0.01752643 +24 0.01967459 +25 0.0228237 +26 0.0225151 +27 0.02162081 +28 0.02046746 +29 0.009938222 +30 -0.003352241 +31 -0.02039912 +32 -0.06357344 +33 -0.1130897 +34 -0.1730406 +35 -0.3517041 +36 -0.6598987 +37 -0.4384884 +38 -0.197218 +39 -0.1422719 +40 -0.0873257 +41 -0.03502505 +42 -0.01988445 +43 -0.004743844 +44 0.0004272671 +45 0.002771536 +46 0.005115804 +47 0.002828302 +48 0.001569448 +49 0.0003105948 +50 -0.000730191 +51 -0.002091318 +52 -0.003452445 +53 -0.002607119 +54 -0.004237369 +55 -0.00586762 +56 -0.004940865 +57 -0.00779934 +58 -0.01065782 +59 -0.009715923 +Maximum potential change = 0.001344049 +Maximum charge distribution change = 0.0007501866 + +Current early stop count is: 0 + +Starting outer iteration number: 351 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99893 +2 3.997945 +3 0 +4 3.999331 +5 3.99752 +6 0 +7 3.999744 +8 3.996667 +9 0 +10 4.000921 +11 3.995017 +12 0 +13 4.001184 +14 3.99307 +15 0 +16 4.001314 +17 3.990563 +18 0 +19 4.002146 +20 3.98662 +21 0 +22 4.004337 +23 3.979897 +24 0 +25 4.007475 +26 3.968548 +27 0 +28 4.01221 +29 3.942079 +30 0 +31 4.015734 +32 3.838738 +33 0 +34 4.008358 +35 3.075457 +36 0 +37 33.23817 +38 14.67551 +39 28.76421 +40 0 +41 14.07713 +42 28.55336 +43 0 +44 13.81872 +45 28.43439 +46 0 +47 13.78317 +48 28.41161 +49 0 +50 13.81074 +51 28.42131 +52 0 +53 13.82085 +54 28.42239 +55 0 +56 13.83517 +57 28.43231 +58 0 +59 13.84112 +60 28.45027 + +Charge difference profile (A^-1): +1 -8.135731e-05 +2 0.0008534961 +3 0 +4 -0.000473567 +5 0.001265018 +6 0 +7 -0.0008955651 +8 0.002131179 +9 0 +10 -0.002064063 +11 0.003767899 +12 0 +13 -0.002335191 +14 0.005729072 +15 0 +16 -0.00245737 +17 0.008222146 +18 0 +19 -0.003297298 +20 0.01217884 +21 0 +22 -0.005479882 +23 0.01888745 +24 0 +25 -0.008626722 +26 0.03025072 +27 0 +28 -0.0133527 +29 0.05670611 +30 0 +31 -0.01688561 +32 0.1600611 +33 0 +34 -0.00950112 +35 0.9233279 +36 0 +37 -4.815604 +38 -0.8592078 +39 -0.3388213 +40 0 +41 -0.2667864 +42 -0.1307859 +43 0 +44 -0.002422178 +45 -0.008999452 +46 0 +47 0.02717948 +48 0.01095818 +49 0 +50 0.005559281 +51 0.004079515 +52 0 +53 -0.01049832 +54 0.0001813104 +55 0 +56 -0.01887055 +57 -0.006919299 +58 0 +59 -0.030776 +60 -0.02769692 + + +Inner cycle number 1: +Max det_pot = 0.006882097 + +Inner cycle number 2: +Max det_pot = 0.001537647 + +Inner cycle number 3: +Max det_pot = 0.001392737 + +Inner cycle number 4: +Max det_pot = 0.001260759 + +Inner cycle number 5: +Max det_pot = 0.001140662 + +Inner cycle number 6: +Max det_pot = 0.001031489 + +Inner cycle number 7: +Max det_pot = 0.0009323402 + +Inner cycle number 8: +Max det_pot = 0.0008423737 + +Inner cycle number 9: +Max det_pot = 0.0007608032 + +Inner cycle number 10: +Max det_pot = 0.0006868979 + +Inner cycle number 11: +Max det_pot = 0.0006199809 + +Inner cycle number 12: +Max det_pot = 0.0005594269 + +Inner cycle number 13: +Max det_pot = 0.0005046599 + +Inner cycle number 14: +Max det_pot = 0.0004551506 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008988107 +1 -0.000877101 +2 -0.0008950086 +3 -0.0008857702 +4 -0.0007872975 +5 -0.0007544979 +6 -0.0006803172 +7 -0.0004482606 +8 -0.0003314125 +9 -0.0001466062 +10 0.0003591942 +11 0.0006522651 +12 0.001059386 +13 0.001894181 +14 0.002444894 +15 0.003192042 +16 0.004512538 +17 0.005497609 +18 0.006797575 +19 0.008925993 +20 0.01053068 +21 0.01254371 +22 0.01567486 +23 0.01754706 +24 0.01968075 +25 0.02280804 +26 0.02246495 +27 0.02152533 +28 0.02031391 +29 0.009707039 +30 -0.003673467 +31 -0.02082353 +32 -0.06411814 +33 -0.1137609 +34 -0.1738408 +35 -0.3526539 +36 -0.6611065 +37 -0.439433 +38 -0.1979145 +39 -0.1427945 +40 -0.08767439 +41 -0.03520277 +42 -0.02000166 +43 -0.004800545 +44 0.0004142296 +45 0.002769812 +46 0.005125394 +47 0.002837738 +48 0.001578258 +49 0.0003187775 +50 -0.0007284907 +51 -0.002091224 +52 -0.003453958 +53 -0.002613445 +54 -0.004245649 +55 -0.005877854 +56 -0.004954984 +57 -0.007815726 +58 -0.01067647 +59 -0.009737871 +Maximum potential change = 0.001342257 +Maximum charge distribution change = 0.0007384775 + +Current early stop count is: 0 + +Starting outer iteration number: 352 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998933 +2 3.998007 +3 0 +4 3.999334 +5 3.997606 +6 0 +7 3.999748 +8 3.996774 +9 0 +10 4.000926 +11 3.995113 +12 0 +13 4.00119 +14 3.993178 +15 0 +16 4.001324 +17 3.990705 +18 0 +19 4.002161 +20 3.986791 +21 0 +22 4.004361 +23 3.980063 +24 0 +25 4.007509 +26 3.968751 +27 0 +28 4.012248 +29 3.942308 +30 0 +31 4.01576 +32 3.838957 +33 0 +34 4.008359 +35 3.075483 +36 0 +37 33.23773 +38 14.67486 +39 28.76422 +40 0 +41 14.07744 +42 28.55359 +43 0 +44 13.81887 +45 28.43447 +46 0 +47 13.78316 +48 28.41162 +49 0 +50 13.81073 +51 28.42131 +52 0 +53 13.82082 +54 28.42238 +55 0 +56 13.83517 +57 28.43231 +58 0 +59 13.8411 +60 28.45025 + +Charge difference profile (A^-1): +1 -8.446275e-05 +2 0.0007913183 +3 0 +4 -0.0004769983 +5 0.001179021 +6 0 +7 -0.0008996554 +8 0.00202483 +9 0 +10 -0.002068959 +11 0.003671477 +12 0 +13 -0.00234176 +14 0.005620131 +15 0 +16 -0.002467163 +17 0.008079972 +18 0 +19 -0.003312647 +20 0.01200748 +21 0 +22 -0.005503655 +23 0.01872232 +24 0 +25 -0.008660238 +26 0.03004732 +27 0 +28 -0.01339047 +29 0.05647642 +30 0 +31 -0.01691211 +32 0.1598421 +33 0 +34 -0.009501558 +35 0.9233015 +36 0 +37 -4.815156 +38 -0.8585539 +39 -0.338836 +40 0 +41 -0.2670896 +42 -0.1310173 +43 0 +44 -0.002565639 +45 -0.009083937 +46 0 +47 0.02718375 +48 0.01094712 +49 0 +50 0.005568256 +51 0.004082476 +52 0 +53 -0.01047266 +54 0.0001883975 +55 0 +56 -0.0188697 +57 -0.006918297 +58 0 +59 -0.03075409 +60 -0.02768152 + + +Inner cycle number 1: +Max det_pot = 0.006884147 + +Inner cycle number 2: +Max det_pot = 0.001535642 + +Inner cycle number 3: +Max det_pot = 0.00139091 + +Inner cycle number 4: +Max det_pot = 0.001259095 + +Inner cycle number 5: +Max det_pot = 0.001139149 + +Inner cycle number 6: +Max det_pot = 0.001030114 + +Inner cycle number 7: +Max det_pot = 0.0009310921 + +Inner cycle number 8: +Max det_pot = 0.0008412417 + +Inner cycle number 9: +Max det_pot = 0.0007597772 + +Inner cycle number 10: +Max det_pot = 0.0006859687 + +Inner cycle number 11: +Max det_pot = 0.0006191399 + +Inner cycle number 12: +Max det_pot = 0.000558666 + +Inner cycle number 13: +Max det_pot = 0.0005039719 + +Inner cycle number 14: +Max det_pot = 0.0004545288 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008968517 +1 -0.0008753158 +2 -0.0008928381 +3 -0.0008834434 +4 -0.0007849155 +5 -0.0007511955 +6 -0.000676544 +7 -0.0004442685 +8 -0.0003259722 +9 -0.0001403312 +10 0.0003662624 +11 0.0006614679 +12 0.001070234 +13 0.001906761 +14 0.002460771 +15 0.003210588 +16 0.004533703 +17 0.005522994 +18 0.006825823 +19 0.008956271 +20 0.01056334 +21 0.01257555 +22 0.01570299 +23 0.01756714 +24 0.01968625 +25 0.02279107 +26 0.02241387 +27 0.02142882 +28 0.02015865 +29 0.009474779 +30 -0.003995684 +31 -0.02124949 +32 -0.06466342 +33 -0.1144324 +34 -0.1746417 +35 -0.3536036 +36 -0.6623128 +37 -0.4403769 +38 -0.1986112 +39 -0.1433174 +40 -0.08802347 +41 -0.03538093 +42 -0.02011922 +43 -0.004857521 +44 0.000401055 +45 0.002767991 +46 0.005134928 +47 0.002847165 +48 0.00158705 +49 0.000326936 +50 -0.0007267768 +51 -0.002091117 +52 -0.003455457 +53 -0.00261976 +54 -0.00425393 +55 -0.0058881 +56 -0.004969098 +57 -0.007832098 +58 -0.0106951 +59 -0.009759793 +Maximum potential change = 0.001340475 +Maximum charge distribution change = 0.0007265469 + +Current early stop count is: 0 + +Starting outer iteration number: 353 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998936 +2 3.998043 +3 0 +4 3.999337 +5 3.997642 +6 0 +7 3.999752 +8 3.9968 +9 0 +10 4.000931 +11 3.995128 +12 0 +13 4.001196 +14 3.9932 +15 0 +16 4.001334 +17 3.990739 +18 0 +19 4.002176 +20 3.986799 +21 0 +22 4.004384 +23 3.980056 +24 0 +25 4.007542 +26 3.968701 +27 0 +28 4.012284 +29 3.942285 +30 0 +31 4.015786 +32 3.838844 +33 0 +34 4.008359 +35 3.075225 +36 0 +37 33.23727 +38 14.67419 +39 28.76423 +40 0 +41 14.07774 +42 28.55381 +43 0 +44 13.81899 +45 28.43455 +46 0 +47 13.78316 +48 28.41163 +49 0 +50 13.81069 +51 28.42129 +52 0 +53 13.82079 +54 28.42237 +55 0 +56 13.83515 +57 28.4323 +58 0 +59 13.84108 +60 28.45024 + +Charge difference profile (A^-1): +1 -8.719857e-05 +2 0.0007552765 +3 0 +4 -0.0004800891 +5 0.001143169 +6 0 +7 -0.0009033441 +8 0.001998131 +9 0 +10 -0.002073596 +11 0.003656547 +12 0 +13 -0.002348057 +14 0.005598342 +15 0 +16 -0.002476519 +17 0.008045835 +18 0 +19 -0.003327595 +20 0.01199956 +21 0 +22 -0.005527086 +23 0.01872863 +24 0 +25 -0.008693385 +26 0.03009784 +27 0 +28 -0.01342716 +29 0.05649975 +30 0 +31 -0.0169375 +32 0.1599549 +33 0 +34 -0.009501431 +35 0.9235602 +36 0 +37 -4.814701 +38 -0.8578852 +39 -0.338844 +40 0 +41 -0.2673912 +42 -0.1312443 +43 0 +44 -0.002687528 +45 -0.00916029 +46 0 +47 0.02719178 +48 0.01094206 +49 0 +50 0.005607898 +51 0.004097914 +52 0 +53 -0.01044447 +54 0.0001988079 +55 0 +56 -0.01884958 +57 -0.006908782 +58 0 +59 -0.03073284 +60 -0.02766745 + + +Inner cycle number 1: +Max det_pot = 0.006885528 + +Inner cycle number 2: +Max det_pot = 0.001533636 + +Inner cycle number 3: +Max det_pot = 0.001389081 + +Inner cycle number 4: +Max det_pot = 0.00125743 + +Inner cycle number 5: +Max det_pot = 0.001137634 + +Inner cycle number 6: +Max det_pot = 0.001028738 + +Inner cycle number 7: +Max det_pot = 0.000929843 + +Inner cycle number 8: +Max det_pot = 0.0008401087 + +Inner cycle number 9: +Max det_pot = 0.0007587504 + +Inner cycle number 10: +Max det_pot = 0.0006850387 + +Inner cycle number 11: +Max det_pot = 0.0006182981 + +Inner cycle number 12: +Max det_pot = 0.0005579045 + +Inner cycle number 13: +Max det_pot = 0.0005032833 + +Inner cycle number 14: +Max det_pot = 0.0004539065 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008949393 +1 -0.0008736429 +2 -0.000890696 +3 -0.0008811458 +4 -0.0007826228 +5 -0.0007479344 +6 -0.0006728071 +7 -0.0004403039 +8 -0.0003205769 +9 -0.0001340837 +10 0.0003733552 +11 0.0006706381 +12 0.001081053 +13 0.001919349 +14 0.002476602 +15 0.003229078 +16 0.004554833 +17 0.005548275 +18 0.006853947 +19 0.008986584 +20 0.01059577 +21 0.0126071 +22 0.01573102 +23 0.01758672 +24 0.01969113 +25 0.02277389 +26 0.02236192 +27 0.02133136 +28 0.02000279 +29 0.009241507 +30 -0.004318807 +31 -0.02167554 +32 -0.0652092 +33 -0.115104 +34 -0.1754417 +35 -0.3545521 +36 -0.6635174 +37 -0.4413202 +38 -0.1993081 +39 -0.1438405 +40 -0.08837294 +41 -0.03555951 +42 -0.02023712 +43 -0.004914738 +44 0.0003877491 +45 0.00276608 +46 0.00514441 +47 0.002856588 +48 0.001595853 +49 0.0003351179 +50 -0.0007250399 +51 -0.002090988 +52 -0.003456936 +53 -0.00262606 +54 -0.004262195 +55 -0.005898329 +56 -0.004983203 +57 -0.007848455 +58 -0.01071371 +59 -0.009781688 +Maximum potential change = 0.00133869 +Maximum charge distribution change = 0.0007429908 + +Current early stop count is: 0 + +Starting outer iteration number: 354 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998939 +2 3.998114 +3 0 +4 3.999341 +5 3.997733 +6 0 +7 3.999756 +8 3.996906 +9 0 +10 4.000936 +11 3.995221 +12 0 +13 4.001203 +14 3.993306 +15 0 +16 4.001344 +17 3.990878 +18 0 +19 4.002192 +20 3.986954 +21 0 +22 4.004408 +23 3.9802 +24 0 +25 4.007575 +26 3.968862 +27 0 +28 4.012322 +29 3.94248 +30 0 +31 4.015812 +32 3.839009 +33 0 +34 4.008359 +35 3.075207 +36 0 +37 33.23683 +38 14.67353 +39 28.76424 +40 0 +41 14.07804 +42 28.55404 +43 0 +44 13.81912 +45 28.43463 +46 0 +47 13.78315 +48 28.41163 +49 0 +50 13.81066 +51 28.42128 +52 0 +53 13.82076 +54 28.42236 +55 0 +56 13.83513 +57 28.43229 +58 0 +59 13.84106 +60 28.45022 + +Charge difference profile (A^-1): +1 -9.03288e-05 +2 0.0006851063 +3 0 +4 -0.0004836571 +5 0.001052141 +6 0 +7 -0.0009075852 +8 0.001892522 +9 0 +10 -0.002078678 +11 0.003563613 +12 0 +13 -0.00235483 +14 0.005492308 +15 0 +16 -0.002486532 +17 0.007907161 +18 0 +19 -0.003343202 +20 0.01184486 +21 0 +22 -0.005551074 +23 0.0185851 +24 0 +25 -0.008727002 +26 0.02993648 +27 0 +28 -0.01346476 +29 0.05630503 +30 0 +31 -0.01696382 +32 0.1597895 +33 0 +34 -0.009501982 +35 0.9235776 +36 0 +37 -4.814258 +38 -0.8572275 +39 -0.3388552 +40 0 +41 -0.2676926 +42 -0.1314718 +43 0 +44 -0.002814435 +45 -0.009239089 +46 0 +47 0.02719868 +48 0.01093609 +49 0 +50 0.00564281 +51 0.004111191 +52 0 +53 -0.01041672 +54 0.0002090746 +55 0 +56 -0.01883102 +57 -0.006899992 +58 0 +59 -0.03071225 +60 -0.02765324 + + +Inner cycle number 1: +Max det_pot = 0.006887584 + +Inner cycle number 2: +Max det_pot = 0.001531646 + +Inner cycle number 3: +Max det_pot = 0.001387267 + +Inner cycle number 4: +Max det_pot = 0.001255779 + +Inner cycle number 5: +Max det_pot = 0.001136133 + +Inner cycle number 6: +Max det_pot = 0.001027373 + +Inner cycle number 7: +Max det_pot = 0.0009286044 + +Inner cycle number 8: +Max det_pot = 0.0008389854 + +Inner cycle number 9: +Max det_pot = 0.0007577323 + +Inner cycle number 10: +Max det_pot = 0.0006841167 + +Inner cycle number 11: +Max det_pot = 0.0006174635 + +Inner cycle number 12: +Max det_pot = 0.0005571495 + +Inner cycle number 13: +Max det_pot = 0.0005026007 + +Inner cycle number 14: +Max det_pot = 0.0004532895 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008931046 +1 -0.0008722389 +2 -0.0008886052 +3 -0.0008789035 +4 -0.0007806794 +5 -0.000744745 +6 -0.0006691393 +7 -0.0004367485 +8 -0.0003152633 +9 -0.0001278947 +10 0.0003800911 +11 0.0006797405 +12 0.001091809 +13 0.001931534 +14 0.002492346 +15 0.00324747 +16 0.00457542 +17 0.005573401 +18 0.006881898 +19 0.0090162 +20 0.0106279 +21 0.01263832 +22 0.01575818 +23 0.01760574 +24 0.01969534 +25 0.02275542 +26 0.02230904 +27 0.02123288 +28 0.01984522 +29 0.009007158 +30 -0.004642914 +31 -0.02210312 +32 -0.06575555 +33 -0.1157758 +34 -0.1762424 +35 -0.3555004 +36 -0.6647205 +37 -0.4422627 +38 -0.2000053 +39 -0.144364 +40 -0.08872279 +41 -0.03573851 +42 -0.02035536 +43 -0.004972206 +44 0.0003743094 +45 0.002764074 +46 0.00515384 +47 0.002866006 +48 0.001604659 +49 0.0003433123 +50 -0.0007232824 +51 -0.00209084 +52 -0.003458398 +53 -0.002632347 +54 -0.004270446 +55 -0.005908545 +56 -0.004997297 +57 -0.007864796 +58 -0.01073229 +59 -0.009803558 +Maximum potential change = 0.001336921 +Maximum charge distribution change = 0.0007308205 + +Current early stop count is: 0 + +Starting outer iteration number: 355 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998942 +2 3.998142 +3 0 +4 3.999345 +5 3.997772 +6 0 +7 3.99976 +8 3.996954 +9 0 +10 4.000941 +11 3.995263 +12 0 +13 4.00121 +14 3.993355 +15 0 +16 4.001354 +17 3.990943 +18 0 +19 4.002207 +20 3.987031 +21 0 +22 4.004432 +23 3.980275 +24 0 +25 4.007609 +26 3.968951 +27 0 +28 4.012359 +29 3.942578 +30 0 +31 4.015838 +32 3.839072 +33 0 +34 4.00836 +35 3.075099 +36 0 +37 33.23637 +38 14.67286 +39 28.76425 +40 0 +41 14.07834 +42 28.55427 +43 0 +44 13.81924 +45 28.43471 +46 0 +47 13.78314 +48 28.41164 +49 0 +50 13.81062 +51 28.42126 +52 0 +53 13.82074 +54 28.42235 +55 0 +56 13.83511 +57 28.43228 +58 0 +59 13.84104 +60 28.45021 + +Charge difference profile (A^-1): +1 -9.367991e-05 +2 0.0006562439 +3 0 +4 -0.0004874464 +5 0.001012812 +6 0 +7 -0.0009120335 +8 0.001844977 +9 0 +10 -0.002084009 +11 0.003521429 +12 0 +13 -0.002361828 +14 0.005443536 +15 0 +16 -0.002496725 +17 0.007841573 +18 0 +19 -0.003358968 +20 0.0117675 +21 0 +22 -0.005575253 +23 0.01850975 +24 0 +25 -0.008760701 +26 0.0298476 +27 0 +28 -0.01350232 +29 0.05620663 +30 0 +31 -0.01699004 +32 0.1597269 +33 0 +34 -0.009502584 +35 0.9236859 +36 0 +37 -4.8138 +38 -0.8565605 +39 -0.3388607 +40 0 +41 -0.2679918 +42 -0.1316984 +43 0 +44 -0.002940217 +45 -0.009317611 +46 0 +47 0.02720581 +48 0.01093017 +49 0 +50 0.005677106 +51 0.0041242 +52 0 +53 -0.01038855 +54 0.0002194973 +55 0 +56 -0.01881219 +57 -0.006891268 +58 0 +59 -0.03069105 +60 -0.02763875 + + +Inner cycle number 1: +Max det_pot = 0.006889608 + +Inner cycle number 2: +Max det_pot = 0.001529653 + +Inner cycle number 3: +Max det_pot = 0.00138545 + +Inner cycle number 4: +Max det_pot = 0.001254124 + +Inner cycle number 5: +Max det_pot = 0.001134628 + +Inner cycle number 6: +Max det_pot = 0.001026007 + +Inner cycle number 7: +Max det_pot = 0.0009273637 + +Inner cycle number 8: +Max det_pot = 0.0008378601 + +Inner cycle number 9: +Max det_pot = 0.0007567125 + +Inner cycle number 10: +Max det_pot = 0.000683193 + +Inner cycle number 11: +Max det_pot = 0.0006166275 + +Inner cycle number 12: +Max det_pot = 0.0005563932 + +Inner cycle number 13: +Max det_pot = 0.0005019169 + +Inner cycle number 14: +Max det_pot = 0.0004526715 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008913376 +1 -0.0008708935 +2 -0.00088656 +3 -0.0008767122 +4 -0.0007788147 +5 -0.0007416194 +6 -0.0006655355 +7 -0.0004332899 +8 -0.0003100216 +9 -0.0001217609 +10 0.0003867471 +11 0.000688783 +12 0.001102506 +13 0.001943626 +14 0.002508014 +15 0.003265771 +16 0.004595858 +17 0.005598384 +18 0.006909681 +19 0.009045555 +20 0.01065975 +21 0.0126692 +22 0.01578487 +23 0.01762421 +24 0.01969889 +25 0.02273609 +26 0.02225525 +27 0.02113338 +28 0.01968652 +29 0.008771745 +30 -0.004967991 +31 -0.02253159 +32 -0.06630246 +33 -0.1164479 +34 -0.177043 +35 -0.3564481 +36 -0.6659219 +37 -0.4432045 +38 -0.2007026 +39 -0.1448878 +40 -0.08907303 +41 -0.03591795 +42 -0.02047394 +43 -0.005029924 +44 0.0003607362 +45 0.002761977 +46 0.005163217 +47 0.002875418 +48 0.001613468 +49 0.0003515189 +50 -0.0007215044 +51 -0.002090673 +52 -0.003459841 +53 -0.00263862 +54 -0.004278683 +55 -0.005918747 +56 -0.005011382 +57 -0.007881122 +58 -0.01075086 +59 -0.009825402 +Maximum potential change = 0.001335149 +Maximum charge distribution change = 0.0007411046 + +Current early stop count is: 0 + +Starting outer iteration number: 356 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998945 +2 3.998092 +3 0 +4 3.999348 +5 3.997709 +6 0 +7 3.999764 +8 3.996882 +9 0 +10 4.000946 +11 3.995199 +12 0 +13 4.001217 +14 3.993285 +15 0 +16 4.001364 +17 3.990858 +18 0 +19 4.002222 +20 3.98694 +21 0 +22 4.004456 +23 3.980196 +24 0 +25 4.007642 +26 3.968863 +27 0 +28 4.012396 +29 3.942458 +30 0 +31 4.015863 +32 3.83889 +33 0 +34 4.008359 +35 3.074775 +36 0 +37 33.23589 +38 14.67218 +39 28.76425 +40 0 +41 14.07864 +42 28.55449 +43 0 +44 13.81936 +45 28.43478 +46 0 +47 13.78313 +48 28.41165 +49 0 +50 13.81059 +51 28.42125 +52 0 +53 13.82071 +54 28.42234 +55 0 +56 13.83509 +57 28.43227 +58 0 +59 13.84102 +60 28.45019 + +Charge difference profile (A^-1): +1 -9.682475e-05 +2 0.0007065944 +3 0 +4 -0.0004909231 +5 0.001075574 +6 0 +7 -0.0009160885 +8 0.001916274 +9 0 +10 -0.002089033 +11 0.003585581 +12 0 +13 -0.002368453 +14 0.00551364 +15 0 +16 -0.002506378 +17 0.007926564 +18 0 +19 -0.003374122 +20 0.01185869 +21 0 +22 -0.005598896 +23 0.01858838 +24 0 +25 -0.008793711 +26 0.02993573 +27 0 +28 -0.01353886 +29 0.05632642 +30 0 +31 -0.01701507 +32 0.1599088 +33 0 +34 -0.009502298 +35 0.9240095 +36 0 +37 -4.813317 +38 -0.8558761 +39 -0.338857 +40 0 +41 -0.26829 +42 -0.131924 +43 0 +44 -0.003062126 +45 -0.009394507 +46 0 +47 0.02721414 +48 0.01092497 +49 0 +50 0.005714543 +51 0.004138322 +52 0 +53 -0.01035965 +54 0.0002306171 +55 0 +56 -0.01879233 +57 -0.006882099 +58 0 +59 -0.03066978 +60 -0.02762392 + + +Inner cycle number 1: +Max det_pot = 0.006890817 + +Inner cycle number 2: +Max det_pot = 0.001527645 + +Inner cycle number 3: +Max det_pot = 0.00138362 + +Inner cycle number 4: +Max det_pot = 0.001252459 + +Inner cycle number 5: +Max det_pot = 0.001133113 + +Inner cycle number 6: +Max det_pot = 0.00102463 + +Inner cycle number 7: +Max det_pot = 0.0009261145 + +Inner cycle number 8: +Max det_pot = 0.0008367271 + +Inner cycle number 9: +Max det_pot = 0.0007556857 + +Inner cycle number 10: +Max det_pot = 0.0006822631 + +Inner cycle number 11: +Max det_pot = 0.0006157857 + +Inner cycle number 12: +Max det_pot = 0.0005556318 + +Inner cycle number 13: +Max det_pot = 0.0005012284 + +Inner cycle number 14: +Max det_pot = 0.0004520493 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008895893 +1 -0.0008692763 +2 -0.0008845272 +3 -0.0008745379 +4 -0.0007766027 +5 -0.0007385147 +6 -0.0006619561 +7 -0.0004294309 +8 -0.0003048021 +9 -0.0001156465 +10 0.0003937685 +11 0.0006978104 +12 0.001113185 +13 0.001956124 +14 0.002523653 +15 0.003284032 +16 0.004616779 +17 0.005623288 +18 0.006937352 +19 0.009075357 +20 0.01069139 +21 0.0126998 +22 0.01581175 +23 0.0176422 +24 0.01970184 +25 0.02271667 +26 0.02220061 +27 0.02103294 +28 0.0195276 +29 0.008535356 +30 -0.005293946 +31 -0.02295989 +32 -0.06684985 +33 -0.11712 +34 -0.1778423 +35 -0.3573944 +36 -0.6671218 +37 -0.4441456 +38 -0.2014 +39 -0.1454118 +40 -0.08942365 +41 -0.03609781 +42 -0.02059285 +43 -0.005087884 +44 0.0003470303 +45 0.002759787 +46 0.005172543 +47 0.002884825 +48 0.001622284 +49 0.0003597421 +50 -0.0007197051 +51 -0.002090485 +52 -0.003461265 +53 -0.002644878 +54 -0.004286906 +55 -0.005928934 +56 -0.005025457 +57 -0.007897432 +58 -0.01076941 +59 -0.00984722 +Maximum potential change = 0.001333364 +Maximum charge distribution change = 0.0007604115 + +Current early stop count is: 0 + +Starting outer iteration number: 357 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998948 +2 3.997993 +3 0 +4 3.999351 +5 3.997585 +6 0 +7 3.999768 +8 3.996741 +9 0 +10 4.00095 +11 3.995073 +12 0 +13 4.001223 +14 3.993145 +15 0 +16 4.001372 +17 3.990685 +18 0 +19 4.002237 +20 3.986752 +21 0 +22 4.004479 +23 3.98003 +24 0 +25 4.007674 +26 3.968677 +27 0 +28 4.012431 +29 3.942216 +30 0 +31 4.015887 +32 3.838573 +33 0 +34 4.008358 +35 3.074332 +36 0 +37 33.23539 +38 14.67148 +39 28.76424 +40 0 +41 14.07893 +42 28.55472 +43 0 +44 13.81948 +45 28.43486 +46 0 +47 13.78312 +48 28.41165 +49 0 +50 13.81054 +51 28.42123 +52 0 +53 13.82068 +54 28.42233 +55 0 +56 13.83507 +57 28.43226 +58 0 +59 13.841 +60 28.45018 + +Charge difference profile (A^-1): +1 -9.943041e-05 +2 0.0008051871 +3 0 +4 -0.0004937203 +5 0.001199522 +6 0 +7 -0.0009193822 +8 0.002057673 +9 0 +10 -0.002093331 +11 0.003712233 +12 0 +13 -0.002374303 +14 0.005653592 +15 0 +16 -0.00251513 +17 0.008099579 +18 0 +19 -0.003388295 +20 0.01204657 +21 0 +22 -0.005621585 +23 0.01875465 +24 0 +25 -0.008825638 +26 0.03012211 +27 0 +28 -0.01357407 +29 0.05656881 +30 0 +31 -0.01703864 +32 0.1602258 +33 0 +34 -0.009500734 +35 0.9244526 +36 0 +37 -4.812822 +38 -0.8551826 +39 -0.3388477 +40 0 +41 -0.268587 +42 -0.1321484 +43 0 +44 -0.003180011 +45 -0.009469953 +46 0 +47 0.0272238 +48 0.01092075 +49 0 +50 0.005756264 +51 0.004154026 +52 0 +53 -0.01033009 +54 0.0002424979 +55 0 +56 -0.01876979 +57 -0.006871957 +58 0 +59 -0.03064841 +60 -0.0276087 + + +Inner cycle number 1: +Max det_pot = 0.006891039 + +Inner cycle number 2: +Max det_pot = 0.001525632 + +Inner cycle number 3: +Max det_pot = 0.001381785 + +Inner cycle number 4: +Max det_pot = 0.001250788 + +Inner cycle number 5: +Max det_pot = 0.001131594 + +Inner cycle number 6: +Max det_pot = 0.00102325 + +Inner cycle number 7: +Max det_pot = 0.0009248616 + +Inner cycle number 8: +Max det_pot = 0.0008355908 + +Inner cycle number 9: +Max det_pot = 0.0007546558 + +Inner cycle number 10: +Max det_pot = 0.0006813304 + +Inner cycle number 11: +Max det_pot = 0.0006149415 + +Inner cycle number 12: +Max det_pot = 0.0005548681 + +Inner cycle number 13: +Max det_pot = 0.0005005379 + +Inner cycle number 14: +Max det_pot = 0.0004514252 +... converged at inner iteration number: 14 + +Converged potential from Poisson solver (V): +0 -0.0008878059 +1 -0.0008672293 +2 -0.0008824696 +3 -0.0008723418 +4 -0.0007738452 +5 -0.0007353839 +6 -0.0006583559 +7 -0.0004249456 +8 -0.000299552 +9 -0.0001095101 +10 0.0004013562 +11 0.0007068706 +12 0.00112389 +13 0.001969252 +14 0.00253932 +15 0.003302306 +16 0.004638463 +17 0.005648179 +18 0.006964974 +19 0.009105913 +20 0.01072288 +21 0.01273017 +22 0.01583908 +23 0.01765978 +24 0.01970424 +25 0.02269746 +26 0.02214521 +27 0.02093166 +28 0.01936887 +29 0.008298089 +30 -0.005620687 +31 -0.02338759 +32 -0.0673976 +33 -0.1177922 +34 -0.1786399 +35 -0.358339 +36 -0.66832 +37 -0.445086 +38 -0.2020977 +39 -0.1459362 +40 -0.08977466 +41 -0.03627809 +42 -0.02071209 +43 -0.005146084 +44 0.0003331925 +45 0.002757507 +46 0.005181821 +47 0.002894228 +48 0.001631108 +49 0.0003679876 +50 -0.0007178834 +51 -0.002090276 +52 -0.003462668 +53 -0.002651122 +54 -0.004295112 +55 -0.005939102 +56 -0.005039521 +57 -0.007913726 +58 -0.01078793 +59 -0.009869011 +Maximum potential change = 0.001331575 +Maximum charge distribution change = 0.0007706034 + +Current early stop count is: 0 + +Starting outer iteration number: 358 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99895 +2 3.997927 +3 0 +4 3.999353 +5 3.997512 +6 0 +7 3.999771 +8 3.996669 +9 0 +10 4.000954 +11 3.995011 +12 0 +13 4.001228 +14 3.993077 +15 0 +16 4.001381 +17 3.990606 +18 0 +19 4.00225 +20 3.986688 +21 0 +22 4.004501 +23 3.979984 +24 0 +25 4.007705 +26 3.968653 +27 0 +28 4.012466 +29 3.942156 +30 0 +31 4.01591 +32 3.838482 +33 0 +34 4.008356 +35 3.074083 +36 0 +37 33.23492 +38 14.6708 +39 28.76423 +40 0 +41 14.07923 +42 28.55494 +43 0 +44 13.8196 +45 28.43493 +46 0 +47 13.78311 +48 28.41165 +49 0 +50 13.8105 +51 28.42122 +52 0 +53 13.82065 +54 28.42231 +55 0 +56 13.83504 +57 28.43225 +58 0 +59 13.84097 +60 28.45016 + +Charge difference profile (A^-1): +1 -0.0001015963 +2 0.0008715921 +3 0 +4 -0.0004960311 +5 0.001273057 +6 0 +7 -0.0009222137 +8 0.002129896 +9 0 +10 -0.002097075 +11 0.003774244 +12 0 +13 -0.002379627 +14 0.005721565 +15 0 +16 -0.002523467 +17 0.008178424 +18 0 +19 -0.003402049 +20 0.01211104 +21 0 +22 -0.005643773 +23 0.0188008 +24 0 +25 -0.008857043 +26 0.03014591 +27 0 +28 -0.01360902 +29 0.05662841 +30 0 +31 -0.01706196 +32 0.1603164 +33 0 +34 -0.009498755 +35 0.924702 +36 0 +37 -4.812345 +38 -0.8545027 +39 -0.3388433 +40 0 +41 -0.2688826 +42 -0.1323718 +43 0 +44 -0.003297149 +45 -0.009545871 +46 0 +47 0.0272339 +48 0.0109182 +49 0 +50 0.005803312 +51 0.00417141 +52 0 +53 -0.01029917 +54 0.0002564118 +55 0 +56 -0.01873983 +57 -0.006859264 +58 0 +59 -0.03062501 +60 -0.02759195 + + +Inner cycle number 1: +Max det_pot = 0.006891285 + +Inner cycle number 2: +Max det_pot = 0.001523637 + +Inner cycle number 3: +Max det_pot = 0.001379966 + +Inner cycle number 4: +Max det_pot = 0.001249132 + +Inner cycle number 5: +Max det_pot = 0.001130088 + +Inner cycle number 6: +Max det_pot = 0.001021882 + +Inner cycle number 7: +Max det_pot = 0.0009236198 + +Inner cycle number 8: +Max det_pot = 0.0008344645 + +Inner cycle number 9: +Max det_pot = 0.0007536351 + +Inner cycle number 10: +Max det_pot = 0.0006804059 + +Inner cycle number 11: +Max det_pot = 0.0006141048 + +Inner cycle number 12: +Max det_pot = 0.0005541112 + +Inner cycle number 13: +Max det_pot = 0.0004998535 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008859741 +1 -0.000865025 +2 -0.0008805247 +3 -0.0008701228 +4 -0.0007709372 +5 -0.0007324407 +6 -0.0006547406 +7 -0.0004203849 +8 -0.0002946366 +9 -0.0001033662 +10 0.0004088718 +11 0.0007153313 +12 0.001134593 +13 0.001982124 +14 0.00255392 +15 0.00332054 +16 0.004659592 +17 0.005671317 +18 0.00699245 +19 0.009135448 +20 0.01075202 +21 0.0127602 +22 0.01586527 +23 0.01767566 +24 0.01970604 +25 0.02267847 +26 0.02209282 +27 0.02082974 +28 0.01921556 +29 0.008076445 +30 -0.005947246 +31 -0.02379906 +32 -0.06790736 +33 -0.1184625 +34 -0.179409 +35 -0.3592485 +36 -0.6694716 +37 -0.4459904 +38 -0.2027695 +39 -0.1464413 +40 -0.09011307 +41 -0.03645215 +42 -0.02082726 +43 -0.005202379 +44 0.0003197335 +45 0.002755223 +46 0.005190712 +47 0.002903284 +48 0.001639621 +49 0.0003759592 +50 -0.0007161059 +51 -0.002090052 +52 -0.003463999 +53 -0.002657121 +54 -0.004302996 +55 -0.00594887 +56 -0.005053058 +57 -0.007929405 +58 -0.01080575 +59 -0.009889977 +Maximum potential change = 0.00128472 +Maximum charge distribution change = 0.0007554483 + +Current early stop count is: 0 + +Starting outer iteration number: 359 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998953 +2 3.998092 +3 0 +4 3.999357 +5 3.997786 +6 0 +7 3.999775 +8 3.99706 +9 0 +10 4.000959 +11 3.995378 +12 0 +13 4.001235 +14 3.993488 +15 0 +16 4.001392 +17 3.991153 +18 0 +19 4.002267 +20 3.987423 +21 0 +22 4.004526 +23 3.980709 +24 0 +25 4.007739 +26 3.969653 +27 0 +28 4.012504 +29 3.943268 +30 0 +31 4.015934 +32 3.839828 +33 0 +34 4.008349 +35 3.075069 +36 0 +37 33.23457 +38 14.67025 +39 28.76427 +40 0 +41 14.07952 +42 28.55517 +43 0 +44 13.81977 +45 28.43503 +46 0 +47 13.78312 +48 28.41167 +49 0 +50 13.81051 +51 28.42122 +52 0 +53 13.82062 +54 28.4223 +55 0 +56 13.83503 +57 28.43225 +58 0 +59 13.84095 +60 28.45014 + +Charge difference profile (A^-1): +1 -0.0001048263 +2 0.0007070009 +3 0 +4 -0.0004997891 +5 0.0009987129 +6 0 +7 -0.0009269697 +8 0.001738188 +9 0 +10 -0.002102294 +11 0.003406668 +12 0 +13 -0.002386718 +14 0.005310464 +15 0 +16 -0.002534584 +17 0.007632104 +18 0 +19 -0.003418824 +20 0.01137575 +21 0 +22 -0.005668391 +23 0.01807598 +24 0 +25 -0.008890371 +26 0.02914574 +27 0 +28 -0.01364642 +29 0.05551698 +30 0 +31 -0.01708535 +32 0.1589706 +33 0 +34 -0.009492311 +35 0.923716 +36 0 +37 -4.812001 +38 -0.8539523 +39 -0.3388839 +40 0 +41 -0.2691726 +42 -0.1325976 +43 0 +44 -0.003466641 +45 -0.009643985 +46 0 +47 0.02722891 +48 0.0109045 +49 0 +50 0.005793441 +51 0.004164255 +52 0 +53 -0.01027183 +54 0.0002679192 +55 0 +56 -0.01873342 +57 -0.006857965 +58 0 +59 -0.0306002 +60 -0.02757032 + + +Inner cycle number 1: +Max det_pot = 0.006868052 + +Inner cycle number 2: +Max det_pot = 0.001521818 + +Inner cycle number 3: +Max det_pot = 0.001378309 + +Inner cycle number 4: +Max det_pot = 0.001247623 + +Inner cycle number 5: +Max det_pot = 0.001128716 + +Inner cycle number 6: +Max det_pot = 0.001020635 + +Inner cycle number 7: +Max det_pot = 0.0009224884 + +Inner cycle number 8: +Max det_pot = 0.0008334385 + +Inner cycle number 9: +Max det_pot = 0.0007527053 + +Inner cycle number 10: +Max det_pot = 0.0006795639 + +Inner cycle number 11: +Max det_pot = 0.0006133427 + +Inner cycle number 12: +Max det_pot = 0.0005534218 + +Inner cycle number 13: +Max det_pot = 0.0004992302 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008842321 +1 -0.0008635622 +2 -0.0008786104 +3 -0.0008679952 +4 -0.0007692346 +5 -0.0007295618 +6 -0.0006512686 +7 -0.0004175171 +8 -0.0002898013 +9 -9.736754e-05 +10 0.0004148192 +11 0.0007237701 +12 0.00114512 +13 0.001993261 +14 0.002568553 +15 0.003338505 +16 0.004678421 +17 0.005694503 +18 0.00701949 +19 0.009161851 +20 0.0107811 +21 0.01278961 +22 0.01588818 +23 0.01769105 +24 0.01970693 +25 0.02265459 +26 0.02203857 +27 0.02072698 +28 0.0190561 +29 0.007850498 +30 -0.006273762 +31 -0.02421873 +32 -0.06842505 +33 -0.1191307 +34 -0.1801879 +35 -0.3601653 +36 -0.6706263 +37 -0.4468979 +38 -0.2034442 +39 -0.1469487 +40 -0.09045313 +41 -0.03662727 +42 -0.02094323 +43 -0.005259184 +44 0.0003060836 +45 0.002752828 +46 0.005199572 +47 0.002912363 +48 0.001648137 +49 0.0003839123 +50 -0.000714316 +51 -0.002089817 +52 -0.003465318 +53 -0.002663129 +54 -0.004310905 +55 -0.005958681 +56 -0.005066642 +57 -0.00794513 +58 -0.01082362 +59 -0.009910994 +Maximum potential change = 0.001283159 +Maximum charge distribution change = 0.00149541 + +Current early stop count is: 0 + +Starting outer iteration number: 360 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998955 +2 3.997778 +3 0 +4 3.999358 +5 3.997324 +6 0 +7 3.999777 +8 3.996453 +9 0 +10 4.000963 +11 3.994817 +12 0 +13 4.00124 +14 3.992864 +15 0 +16 4.001398 +17 3.990343 +18 0 +19 4.002279 +20 3.986401 +21 0 +22 4.004546 +23 3.979732 +24 0 +25 4.007767 +26 3.968369 +27 0 +28 4.012531 +29 3.941788 +30 0 +31 4.015946 +32 3.837984 +33 0 +34 4.008336 +35 3.073331 +36 0 +37 33.23398 +38 14.66949 +39 28.76422 +40 0 +41 14.0798 +42 28.55538 +43 0 +44 13.81986 +45 28.43509 +46 0 +47 13.7831 +48 28.41167 +49 0 +50 13.81046 +51 28.42121 +52 0 +53 13.8206 +54 28.4223 +55 0 +56 13.83503 +57 28.43224 +58 0 +59 13.84093 +60 28.45013 + +Charge difference profile (A^-1): +1 -0.0001064875 +2 0.001020726 +3 0 +4 -0.0005012725 +5 0.001461288 +6 0 +7 -0.0009285547 +8 0.002345534 +9 0 +10 -0.002105504 +11 0.003967676 +12 0 +13 -0.002391313 +14 0.005935 +15 0 +16 -0.002541152 +17 0.008441816 +18 0 +19 -0.003430678 +20 0.01239775 +21 0 +22 -0.005688961 +23 0.01905287 +24 0 +25 -0.008919074 +26 0.03042914 +27 0 +28 -0.01367391 +29 0.05699676 +30 0 +31 -0.01709777 +32 0.160815 +33 0 +34 -0.009479236 +35 0.9254539 +36 0 +37 -4.811413 +38 -0.8531903 +39 -0.3388303 +40 0 +41 -0.2694536 +42 -0.1328115 +43 0 +44 -0.003559335 +45 -0.009705486 +46 0 +47 0.0272444 +48 0.01089883 +49 0 +50 0.005836382 +51 0.004183296 +52 0 +53 -0.01024845 +54 0.0002719864 +55 0 +56 -0.01872561 +57 -0.006851097 +58 0 +59 -0.03058412 +60 -0.02756329 + + +Inner cycle number 1: +Max det_pot = 0.006841003 + +Inner cycle number 2: +Max det_pot = 0.001519813 + +Inner cycle number 3: +Max det_pot = 0.001376482 + +Inner cycle number 4: +Max det_pot = 0.00124596 + +Inner cycle number 5: +Max det_pot = 0.001127203 + +Inner cycle number 6: +Max det_pot = 0.001019261 + +Inner cycle number 7: +Max det_pot = 0.0009212409 + +Inner cycle number 8: +Max det_pot = 0.000832307 + +Inner cycle number 9: +Max det_pot = 0.0007516799 + +Inner cycle number 10: +Max det_pot = 0.0006786351 + +Inner cycle number 11: +Max det_pot = 0.0006125021 + +Inner cycle number 12: +Max det_pot = 0.0005526613 + +Inner cycle number 13: +Max det_pot = 0.0004985426 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.000882316 +1 -0.000860671 +2 -0.0008765685 +3 -0.000865738 +4 -0.0007654012 +5 -0.0007265104 +6 -0.0006476393 +7 -0.0004118224 +8 -0.0002847463 +9 -9.123221e-05 +10 0.0004233873 +11 0.000732435 +12 0.001155787 +13 0.002007319 +14 0.002583455 +15 0.00335662 +16 0.004701031 +17 0.005718013 +18 0.007046627 +19 0.009192996 +20 0.01081045 +21 0.01281893 +22 0.01591546 +23 0.01770638 +24 0.01970758 +25 0.02263627 +26 0.02198369 +27 0.02062409 +28 0.0189029 +29 0.007623043 +30 -0.006599498 +31 -0.02463022 +32 -0.06894524 +33 -0.1197963 +34 -0.1809575 +35 -0.3610756 +36 -0.6717794 +37 -0.4478045 +38 -0.204119 +39 -0.1474563 +40 -0.09079354 +41 -0.03680279 +42 -0.02105948 +43 -0.005316176 +44 0.0002923191 +45 0.002750358 +46 0.005208397 +47 0.002921437 +48 0.001656666 +49 0.0003918962 +50 -0.0007125015 +51 -0.002089563 +52 -0.003466625 +53 -0.002669128 +54 -0.00431881 +55 -0.005968492 +56 -0.005080218 +57 -0.007960843 +58 -0.01084147 +59 -0.009931992 +Maximum potential change = 0.001281439 +Maximum charge distribution change = 0.002049408 + +Current early stop count is: 0 + +Starting outer iteration number: 361 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998956 +2 3.997675 +3 0 +4 3.99936 +5 3.997179 +6 0 +7 3.999779 +8 3.996271 +9 0 +10 4.000965 +11 3.994651 +12 0 +13 4.001244 +14 3.992679 +15 0 +16 4.001405 +17 3.990107 +18 0 +19 4.002291 +20 3.986114 +21 0 +22 4.004566 +23 3.979465 +24 0 +25 4.007796 +26 3.968029 +27 0 +28 4.01256 +29 3.94138 +30 0 +31 4.015961 +32 3.837452 +33 0 +34 4.008325 +35 3.072718 +36 0 +37 33.23347 +38 14.6688 +39 28.76419 +40 0 +41 14.08008 +42 28.5556 +43 0 +44 13.81997 +45 28.43516 +46 0 +47 13.78309 +48 28.41167 +49 0 +50 13.81042 +51 28.42119 +52 0 +53 13.82057 +54 28.42229 +55 0 +56 13.835 +57 28.43223 +58 0 +59 13.84091 +60 28.45012 + +Charge difference profile (A^-1): +1 -0.0001080428 +2 0.001123596 +3 0 +4 -0.0005026804 +5 0.001605528 +6 0 +7 -0.0009302524 +8 0.002527643 +9 0 +10 -0.002108255 +11 0.004134247 +12 0 +13 -0.002395583 +14 0.006119839 +15 0 +16 -0.002548057 +17 0.008678356 +18 0 +19 -0.003442782 +20 0.01268486 +21 0 +22 -0.005709229 +23 0.01932037 +24 0 +25 -0.008947507 +26 0.03076988 +27 0 +28 -0.01370309 +29 0.05740452 +30 0 +31 -0.01711254 +32 0.1613471 +33 0 +34 -0.009467606 +35 0.9260674 +36 0 +37 -4.810903 +38 -0.8524967 +39 -0.3388053 +40 0 +41 -0.2697355 +42 -0.1330253 +43 0 +44 -0.003667087 +45 -0.009776034 +46 0 +47 0.02725442 +48 0.01089517 +49 0 +50 0.005881663 +51 0.004200672 +52 0 +53 -0.01021839 +54 0.0002834394 +55 0 +56 -0.01870106 +57 -0.006839784 +58 0 +59 -0.03056371 +60 -0.02754969 + + +Inner cycle number 1: +Max det_pot = 0.006818127 + +Inner cycle number 2: +Max det_pot = 0.001517867 + +Inner cycle number 3: +Max det_pot = 0.001374708 + +Inner cycle number 4: +Max det_pot = 0.001244345 + +Inner cycle number 5: +Max det_pot = 0.001125735 + +Inner cycle number 6: +Max det_pot = 0.001017927 + +Inner cycle number 7: +Max det_pot = 0.0009200302 + +Inner cycle number 8: +Max det_pot = 0.000831209 + +Inner cycle number 9: +Max det_pot = 0.0007506848 + +Inner cycle number 10: +Max det_pot = 0.000677734 + +Inner cycle number 11: +Max det_pot = 0.0006116864 + +Inner cycle number 12: +Max det_pot = 0.0005519235 + +Inner cycle number 13: +Max det_pot = 0.0004978755 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.000880276 +1 -0.0008575349 +2 -0.0008744308 +3 -0.0008633878 +4 -0.0007612315 +5 -0.0007233357 +6 -0.0006439035 +7 -0.0004057036 +8 -0.00027954 +9 -8.500192e-05 +10 0.000432347 +11 0.0007412593 +12 0.001166548 +13 0.002021813 +14 0.002598547 +15 0.003374818 +16 0.004724179 +17 0.005741736 +18 0.007073784 +19 0.009224712 +20 0.01083995 +21 0.01284809 +22 0.01594307 +23 0.01772154 +24 0.01970788 +25 0.02261814 +26 0.02192811 +27 0.02052088 +28 0.01874981 +29 0.007394169 +30 -0.006924781 +31 -0.02504118 +32 -0.0694675 +33 -0.12046 +34 -0.181726 +35 -0.3619848 +36 -0.672931 +37 -0.4487104 +38 -0.2047939 +39 -0.1479641 +40 -0.0911343 +41 -0.03697869 +42 -0.02117604 +43 -0.005373386 +44 0.0002784312 +45 0.002747803 +46 0.005217175 +47 0.002930506 +48 0.001665207 +49 0.0003999067 +50 -0.0007106651 +51 -0.002089288 +52 -0.003467911 +53 -0.002675113 +54 -0.004326696 +55 -0.005978279 +56 -0.005093783 +57 -0.007976541 +58 -0.0108593 +59 -0.009952966 +Maximum potential change = 0.001279769 +Maximum charge distribution change = 0.0007706823 + +Current early stop count is: 0 + +Starting outer iteration number: 362 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998958 +2 3.997626 +3 0 +4 3.999361 +5 3.997114 +6 0 +7 3.99978 +8 3.996192 +9 0 +10 4.000968 +11 3.99458 +12 0 +13 4.001248 +14 3.992601 +15 0 +16 4.001412 +17 3.990008 +18 0 +19 4.002303 +20 3.986001 +21 0 +22 4.004586 +23 3.979364 +24 0 +25 4.007824 +26 3.967907 +27 0 +28 4.01259 +29 3.941223 +30 0 +31 4.015976 +32 3.837224 +33 0 +34 4.008314 +35 3.072366 +36 0 +37 33.23301 +38 14.66814 +39 28.76418 +40 0 +41 14.08037 +42 28.55581 +43 0 +44 13.82008 +45 28.43524 +46 0 +47 13.78308 +48 28.41168 +49 0 +50 13.81038 +51 28.42117 +52 0 +53 13.82054 +54 28.42228 +55 0 +56 13.83498 +57 28.43222 +58 0 +59 13.84089 +60 28.45011 + +Charge difference profile (A^-1): +1 -0.0001096448 +2 0.00117266 +3 0 +4 -0.0005041081 +5 0.001670716 +6 0 +7 -0.0009319939 +8 0.002606264 +9 0 +10 -0.002110894 +11 0.004205182 +12 0 +13 -0.002399767 +14 0.006198099 +15 0 +16 -0.002555013 +17 0.008776669 +18 0 +19 -0.003454888 +20 0.01279755 +21 0 +22 -0.005729325 +23 0.01942045 +24 0 +25 -0.008975769 +26 0.03089146 +27 0 +28 -0.0137326 +29 0.05756164 +30 0 +31 -0.01712806 +32 0.161575 +33 0 +34 -0.009456931 +35 0.9264193 +36 0 +37 -4.810444 +38 -0.8518371 +39 -0.3387943 +40 0 +41 -0.2700185 +42 -0.1332413 +43 0 +44 -0.00378266 +45 -0.009850238 +46 0 +47 0.02726284 +48 0.01088983 +49 0 +50 0.005919616 +51 0.004214321 +52 0 +53 -0.01019196 +54 0.0002942484 +55 0 +56 -0.01867946 +57 -0.00682981 +58 0 +59 -0.03054331 +60 -0.02753533 + + +Inner cycle number 1: +Max det_pot = 0.006798482 + +Inner cycle number 2: +Max det_pot = 0.001515959 + +Inner cycle number 3: +Max det_pot = 0.00137297 + +Inner cycle number 4: +Max det_pot = 0.001242763 + +Inner cycle number 5: +Max det_pot = 0.001124296 + +Inner cycle number 6: +Max det_pot = 0.00101662 + +Inner cycle number 7: +Max det_pot = 0.0009188436 + +Inner cycle number 8: +Max det_pot = 0.0008301329 + +Inner cycle number 9: +Max det_pot = 0.0007497096 + +Inner cycle number 10: +Max det_pot = 0.0006768508 + +Inner cycle number 11: +Max det_pot = 0.0006108871 + +Inner cycle number 12: +Max det_pot = 0.0005512004 + +Inner cycle number 13: +Max det_pot = 0.0004972218 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008781222 +1 -0.0008543017 +2 -0.0008722022 +3 -0.000860949 +4 -0.000756941 +5 -0.000720046 +6 -0.0006400662 +7 -0.0003994391 +8 -0.0002741945 +9 -7.867879e-05 +10 0.0004414425 +11 0.0007502299 +12 0.001177399 +13 0.002036457 +14 0.002613812 +15 0.0033931 +16 0.004747494 +17 0.005765648 +18 0.007100959 +19 0.00925654 +20 0.01086955 +21 0.01287709 +22 0.01597057 +23 0.0177365 +24 0.01970782 +25 0.02259962 +26 0.02187183 +27 0.0204173 +28 0.01859617 +29 0.007164014 +30 -0.007249753 +31 -0.02545244 +32 -0.06999151 +33 -0.1211219 +34 -0.1824942 +35 -0.3628931 +36 -0.6740812 +37 -0.4496156 +38 -0.205469 +39 -0.1484722 +40 -0.09147541 +41 -0.037155 +42 -0.02129291 +43 -0.005430821 +44 0.0002644181 +45 0.002745162 +46 0.005225907 +47 0.002939571 +48 0.001673752 +49 0.0004079334 +50 -0.0007088092 +51 -0.002088995 +52 -0.003469181 +53 -0.002681085 +54 -0.004334568 +55 -0.005988051 +56 -0.005107337 +57 -0.007992224 +58 -0.01087711 +59 -0.009973916 +Maximum potential change = 0.001278132 +Maximum charge distribution change = 0.000732851 + +Current early stop count is: 0 + +Starting outer iteration number: 363 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99896 +2 3.997595 +3 0 +4 3.999363 +5 3.997074 +6 0 +7 3.999782 +8 3.996145 +9 0 +10 4.000971 +11 3.994537 +12 0 +13 4.001252 +14 3.992554 +15 0 +16 4.001419 +17 3.98995 +18 0 +19 4.002315 +20 3.985938 +21 0 +22 4.004607 +23 3.979311 +24 0 +25 4.007852 +26 3.967845 +27 0 +28 4.012619 +29 3.941134 +30 0 +31 4.015992 +32 3.837077 +33 0 +34 4.008304 +35 3.072084 +36 0 +37 33.23254 +38 14.66747 +39 28.76417 +40 0 +41 14.08065 +42 28.55603 +43 0 +44 13.8202 +45 28.43531 +46 0 +47 13.78308 +48 28.41168 +49 0 +50 13.81034 +51 28.42116 +52 0 +53 13.82051 +54 28.42226 +55 0 +56 13.83496 +57 28.43221 +58 0 +59 13.84087 +60 28.45009 + +Charge difference profile (A^-1): +1 -0.000111318 +2 0.001204081 +3 0 +4 -0.000505601 +5 0.0017113 +6 0 +7 -0.0009338099 +8 0.002653982 +9 0 +10 -0.002113566 +11 0.004247732 +12 0 +13 -0.002403993 +14 0.006244781 +15 0 +16 -0.002562048 +17 0.008834567 +18 0 +19 -0.003467059 +20 0.01286097 +21 0 +22 -0.00574943 +23 0.01947375 +24 0 +25 -0.00900405 +26 0.03095394 +27 0 +28 -0.01376232 +29 0.05765059 +30 0 +31 -0.01714412 +32 0.161722 +33 0 +34 -0.009447205 +35 0.9267008 +36 0 +37 -4.809969 +38 -0.8511711 +39 -0.3387788 +40 0 +41 -0.2702993 +42 -0.1334558 +43 0 +44 -0.003899393 +45 -0.009924913 +46 0 +47 0.02727104 +48 0.01088508 +49 0 +50 0.005956418 +51 0.004227741 +52 0 +53 -0.01016265 +54 0.0003058271 +55 0 +56 -0.01865709 +57 -0.006820082 +58 0 +59 -0.03052179 +60 -0.02752045 + + +Inner cycle number 1: +Max det_pot = 0.006781538 + +Inner cycle number 2: +Max det_pot = 0.001514048 + +Inner cycle number 3: +Max det_pot = 0.001371227 + +Inner cycle number 4: +Max det_pot = 0.001241177 + +Inner cycle number 5: +Max det_pot = 0.001122854 + +Inner cycle number 6: +Max det_pot = 0.00101531 + +Inner cycle number 7: +Max det_pot = 0.0009176544 + +Inner cycle number 8: +Max det_pot = 0.0008290544 + +Inner cycle number 9: +Max det_pot = 0.0007487322 + +Inner cycle number 10: +Max det_pot = 0.0006759656 + +Inner cycle number 11: +Max det_pot = 0.000610086 + +Inner cycle number 12: +Max det_pot = 0.0005504758 + +Inner cycle number 13: +Max det_pot = 0.0004965666 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008758641 +1 -0.0008510233 +2 -0.0008698875 +3 -0.0008584259 +4 -0.0007526017 +5 -0.0007166486 +6 -0.000636132 +7 -0.0003931178 +8 -0.0002687204 +9 -7.226556e-05 +10 0.0004505927 +11 0.0007593352 +12 0.001188339 +13 0.002051161 +14 0.002629236 +15 0.003411463 +16 0.004770862 +17 0.005789727 +18 0.007128154 +19 0.009288339 +20 0.01089922 +21 0.01290593 +22 0.01599782 +23 0.01775126 +24 0.01970738 +25 0.02258054 +26 0.02181488 +27 0.02031333 +28 0.01844176 +29 0.006932691 +30 -0.007574531 +31 -0.02586424 +32 -0.07051699 +33 -0.1217822 +34 -0.1832622 +35 -0.3638008 +36 -0.6752299 +37 -0.4505202 +38 -0.2061442 +39 -0.1489805 +40 -0.09181687 +41 -0.03733169 +42 -0.02141009 +43 -0.005488482 +44 0.0002502794 +45 0.002742435 +46 0.005234591 +47 0.00294863 +48 0.001682303 +49 0.0004159758 +50 -0.0007069337 +51 -0.002088682 +52 -0.00347043 +53 -0.002687042 +54 -0.004342424 +55 -0.005997805 +56 -0.005120882 +57 -0.008007891 +58 -0.0108949 +59 -0.00999484 +Maximum potential change = 0.001276492 +Maximum charge distribution change = 0.0007400181 + +Current early stop count is: 0 + +Starting outer iteration number: 364 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998961 +2 3.997572 +3 0 +4 3.999364 +5 3.997045 +6 0 +7 3.999784 +8 3.996112 +9 0 +10 4.000973 +11 3.994508 +12 0 +13 4.001257 +14 3.992522 +15 0 +16 4.001426 +17 3.989911 +18 0 +19 4.002328 +20 3.985897 +21 0 +22 4.004627 +23 3.979279 +24 0 +25 4.007881 +26 3.967808 +27 0 +28 4.012649 +29 3.941075 +30 0 +31 4.016009 +32 3.836964 +33 0 +34 4.008296 +35 3.071833 +36 0 +37 33.23209 +38 14.66682 +39 28.76416 +40 0 +41 14.08093 +42 28.55624 +43 0 +44 13.82032 +45 28.43539 +46 0 +47 13.78307 +48 28.41169 +49 0 +50 13.81031 +51 28.42115 +52 0 +53 13.82048 +54 28.42225 +55 0 +56 13.83494 +57 28.4322 +58 0 +59 13.84085 +60 28.45008 + +Charge difference profile (A^-1): +1 -0.0001130815 +2 0.001226404 +3 0 +4 -0.0005071972 +5 0.001739711 +6 0 +7 -0.000935746 +8 0.002686945 +9 0 +10 -0.002116339 +11 0.004276816 +12 0 +13 -0.002408332 +14 0.006276496 +15 0 +16 -0.002569226 +17 0.008873524 +18 0 +19 -0.003479378 +20 0.01290205 +21 0 +22 -0.005769652 +23 0.01950613 +24 0 +25 -0.009032463 +26 0.03099098 +27 0 +28 -0.0137923 +29 0.05770992 +30 0 +31 -0.01716075 +32 0.1618347 +33 0 +34 -0.009438422 +35 0.926952 +36 0 +37 -4.809519 +38 -0.8505205 +39 -0.338769 +40 0 +41 -0.2705806 +42 -0.1336717 +43 0 +44 -0.004018925 +45 -0.01000089 +46 0 +47 0.02727801 +48 0.01087875 +49 0 +50 0.005990101 +51 0.004239616 +52 0 +53 -0.01013666 +54 0.0003164236 +55 0 +56 -0.01863721 +57 -0.006810981 +58 0 +59 -0.03050081 +60 -0.02750557 + + +Inner cycle number 1: +Max det_pot = 0.006766911 + +Inner cycle number 2: +Max det_pot = 0.001512157 + +Inner cycle number 3: +Max det_pot = 0.001369505 + +Inner cycle number 4: +Max det_pot = 0.001239609 + +Inner cycle number 5: +Max det_pot = 0.001121428 + +Inner cycle number 6: +Max det_pot = 0.001014014 + +Inner cycle number 7: +Max det_pot = 0.0009164788 + +Inner cycle number 8: +Max det_pot = 0.0008279883 + +Inner cycle number 9: +Max det_pot = 0.0007477661 + +Inner cycle number 10: +Max det_pot = 0.0006750907 + +Inner cycle number 11: +Max det_pot = 0.0006092941 + +Inner cycle number 12: +Max det_pot = 0.0005497594 + +Inner cycle number 13: +Max det_pot = 0.0004959189 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008735123 +1 -0.0008477277 +2 -0.0008674924 +3 -0.000855824 +4 -0.0007482516 +5 -0.0007131518 +6 -0.0006321071 +7 -0.0003867855 +8 -0.000263129 +9 -6.576666e-05 +10 0.0004597565 +11 0.0007685637 +12 0.001199364 +13 0.00206588 +14 0.002644801 +15 0.003429903 +16 0.004794224 +17 0.005813952 +18 0.007155366 +19 0.009320041 +20 0.01092895 +21 0.01293461 +22 0.01602477 +23 0.01776578 +24 0.01970656 +25 0.02256083 +26 0.02175728 +27 0.02020891 +28 0.0182865 +29 0.006700288 +30 -0.007899224 +31 -0.0262767 +32 -0.07104373 +33 -0.1224413 +34 -0.1840301 +35 -0.3647079 +36 -0.6763771 +37 -0.4514241 +38 -0.2068196 +39 -0.1494891 +40 -0.09215867 +41 -0.03750878 +42 -0.02152758 +43 -0.005546373 +44 0.0002360143 +45 0.00273962 +46 0.005243226 +47 0.002957683 +48 0.001690857 +49 0.0004240298 +50 -0.0007050396 +51 -0.002088352 +52 -0.003471665 +53 -0.002692986 +54 -0.004350266 +55 -0.006007545 +56 -0.005134417 +57 -0.008023543 +58 -0.01091267 +59 -0.01001574 +Maximum potential change = 0.001274871 +Maximum charge distribution change = 0.0007228833 + +Current early stop count is: 0 + +Starting outer iteration number: 365 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998963 +2 3.997556 +3 0 +4 3.999366 +5 3.997025 +6 0 +7 3.999786 +8 3.996088 +9 0 +10 4.000976 +11 3.994488 +12 0 +13 4.001261 +14 3.9925 +15 0 +16 4.001434 +17 3.989885 +18 0 +19 4.00234 +20 3.98587 +21 0 +22 4.004647 +23 3.97926 +24 0 +25 4.007909 +26 3.967786 +27 0 +28 4.01268 +29 3.941034 +30 0 +31 4.016026 +32 3.836872 +33 0 +34 4.008287 +35 3.071601 +36 0 +37 33.23162 +38 14.66616 +39 28.76414 +40 0 +41 14.08121 +42 28.55646 +43 0 +44 13.82044 +45 28.43547 +46 0 +47 13.78306 +48 28.4117 +49 0 +50 13.81028 +51 28.42114 +52 0 +53 13.82045 +54 28.42224 +55 0 +56 13.83492 +57 28.43219 +58 0 +59 13.84083 +60 28.45006 + +Charge difference profile (A^-1): +1 -0.0001148457 +2 0.001242582 +3 0 +4 -0.0005088051 +5 0.00176003 +6 0 +7 -0.0009377066 +8 0.002710249 +9 0 +10 -0.002119131 +11 0.004297143 +12 0 +13 -0.002412695 +14 0.00629846 +15 0 +16 -0.002576445 +17 0.008900139 +18 0 +19 -0.003491744 +20 0.01292885 +21 0 +22 -0.005789904 +23 0.01952526 +24 0 +25 -0.009060912 +26 0.03101228 +27 0 +28 -0.01382242 +29 0.05775071 +30 0 +31 -0.01717778 +32 0.1619262 +33 0 +34 -0.009430355 +35 0.9271842 +36 0 +37 -4.809049 +38 -0.8498573 +39 -0.3387521 +40 0 +41 -0.2708601 +42 -0.1338859 +43 0 +44 -0.00413742 +45 -0.01007663 +46 0 +47 0.02728487 +48 0.01087307 +49 0 +50 0.006023554 +51 0.004251404 +52 0 +53 -0.01010728 +54 0.0003280111 +55 0 +56 -0.01861672 +57 -0.006802221 +58 0 +59 -0.03047939 +60 -0.02749039 + + +Inner cycle number 1: +Max det_pot = 0.006754271 + +Inner cycle number 2: +Max det_pot = 0.00151026 + +Inner cycle number 3: +Max det_pot = 0.001367775 + +Inner cycle number 4: +Max det_pot = 0.001238034 + +Inner cycle number 5: +Max det_pot = 0.001119996 + +Inner cycle number 6: +Max det_pot = 0.001012714 + +Inner cycle number 7: +Max det_pot = 0.0009152984 + +Inner cycle number 8: +Max det_pot = 0.0008269178 + +Inner cycle number 9: +Max det_pot = 0.000746796 + +Inner cycle number 10: +Max det_pot = 0.0006742122 + +Inner cycle number 11: +Max det_pot = 0.0006084989 + +Inner cycle number 12: +Max det_pot = 0.0005490402 + +Inner cycle number 13: +Max det_pot = 0.0004952686 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008710766 +1 -0.0008444326 +2 -0.000865023 +3 -0.0008531489 +4 -0.0007439147 +5 -0.0007095642 +6 -0.0006279979 +7 -0.0003804707 +8 -0.0002574316 +9 -5.918701e-05 +10 0.0004689085 +11 0.0007779036 +12 0.001210469 +13 0.002080584 +14 0.002660496 +15 0.003448416 +16 0.004817542 +17 0.005838301 +18 0.00718259 +19 0.009351603 +20 0.01095871 +21 0.01296314 +22 0.01605137 +23 0.01778005 +24 0.01970536 +25 0.02254044 +26 0.02169902 +27 0.02010402 +28 0.01813034 +29 0.006466875 +30 -0.008223926 +31 -0.02668988 +32 -0.07157156 +33 -0.1230992 +34 -0.1847979 +35 -0.3656144 +36 -0.6775228 +37 -0.4523273 +38 -0.2074951 +39 -0.149998 +40 -0.09250082 +41 -0.03768626 +42 -0.02164538 +43 -0.005604492 +44 0.0002216227 +45 0.002736718 +46 0.005251813 +47 0.002966731 +48 0.001699413 +49 0.0004320954 +50 -0.000703127 +51 -0.002088003 +52 -0.00347288 +53 -0.002698916 +54 -0.004358093 +55 -0.006017269 +56 -0.005147942 +57 -0.00803918 +58 -0.01093042 +59 -0.01003662 +Maximum potential change = 0.001273243 +Maximum charge distribution change = 0.0007369439 + +Current early stop count is: 0 + +Starting outer iteration number: 366 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998965 +2 3.997545 +3 0 +4 3.999368 +5 3.997011 +6 0 +7 3.999788 +8 3.996073 +9 0 +10 4.000979 +11 3.994474 +12 0 +13 4.001266 +14 3.992486 +15 0 +16 4.001441 +17 3.989868 +18 0 +19 4.002353 +20 3.985854 +21 0 +22 4.004667 +23 3.979251 +24 0 +25 4.007938 +26 3.967777 +27 0 +28 4.01271 +29 3.941008 +30 0 +31 4.016044 +32 3.836798 +33 0 +34 4.00828 +35 3.071383 +36 0 +37 33.23117 +38 14.66551 +39 28.76413 +40 0 +41 14.08149 +42 28.55667 +43 0 +44 13.82056 +45 28.43554 +46 0 +47 13.78305 +48 28.4117 +49 0 +50 13.81024 +51 28.42113 +52 0 +53 13.82043 +54 28.42223 +55 0 +56 13.8349 +57 28.43218 +58 0 +59 13.84081 +60 28.45004 + +Charge difference profile (A^-1): +1 -0.0001166616 +2 0.001253759 +3 0 +4 -0.0005104929 +5 0.001773821 +6 0 +7 -0.0009397686 +8 0.002725804 +9 0 +10 -0.002122018 +11 0.004310501 +12 0 +13 -0.002417165 +14 0.006312638 +15 0 +16 -0.002583802 +17 0.008916819 +18 0 +19 -0.003504265 +20 0.01294429 +21 0 +22 -0.005810291 +23 0.01953394 +24 0 +25 -0.009089507 +26 0.03102132 +27 0 +28 -0.01385278 +29 0.05777656 +30 0 +31 -0.01719528 +32 0.1620007 +33 0 +34 -0.009423037 +35 0.9274015 +36 0 +37 -4.808595 +38 -0.8492039 +39 -0.3387385 +40 0 +41 -0.2711392 +42 -0.1341005 +43 0 +44 -0.004255541 +45 -0.01015186 +46 0 +47 0.02729306 +48 0.0108671 +49 0 +50 0.006056409 +51 0.004262873 +52 0 +53 -0.01008068 +54 0.0003387395 +55 0 +56 -0.01859837 +57 -0.006794293 +58 0 +59 -0.03045822 +60 -0.02747499 + + +Inner cycle number 1: +Max det_pot = 0.006743352 + +Inner cycle number 2: +Max det_pot = 0.001508378 + +Inner cycle number 3: +Max det_pot = 0.001366061 + +Inner cycle number 4: +Max det_pot = 0.001236474 + +Inner cycle number 5: +Max det_pot = 0.001118577 + +Inner cycle number 6: +Max det_pot = 0.001011425 + +Inner cycle number 7: +Max det_pot = 0.0009141282 + +Inner cycle number 8: +Max det_pot = 0.0008258566 + +Inner cycle number 9: +Max det_pot = 0.0007458343 + +Inner cycle number 10: +Max det_pot = 0.0006733413 + +Inner cycle number 11: +Max det_pot = 0.0006077108 + +Inner cycle number 12: +Max det_pot = 0.0005483272 + +Inner cycle number 13: +Max det_pot = 0.0004946241 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008685678 +1 -0.0008411516 +2 -0.0008624858 +3 -0.0008504071 +4 -0.0007396088 +5 -0.0007058948 +6 -0.0006238121 +7 -0.0003741946 +8 -0.0002516396 +9 -5.25328e-05 +10 0.00047803 +11 0.0007873434 +12 0.001221648 +13 0.002095253 +14 0.002676303 +15 0.003466994 +16 0.004840791 +17 0.005862755 +18 0.007209819 +19 0.009382994 +20 0.01098846 +21 0.0129915 +22 0.01607759 +23 0.01779406 +24 0.01970375 +25 0.02251933 +26 0.02164011 +27 0.01999861 +28 0.01797322 +29 0.006232507 +30 -0.008548721 +31 -0.02710382 +32 -0.07210033 +33 -0.1237562 +34 -0.1855656 +35 -0.3665203 +36 -0.6786672 +37 -0.4532298 +38 -0.2081708 +39 -0.150507 +40 -0.09284331 +41 -0.03786413 +42 -0.02176348 +43 -0.005662838 +44 0.0002071049 +45 0.002733729 +46 0.005260353 +47 0.002975772 +48 0.001707972 +49 0.000440172 +50 -0.0007011961 +51 -0.002087637 +52 -0.003474079 +53 -0.002704833 +54 -0.004365907 +55 -0.006026981 +56 -0.005161459 +57 -0.008054802 +58 -0.01094814 +59 -0.01005747 +Maximum potential change = 0.001271629 +Maximum charge distribution change = 0.0007259572 + +Current early stop count is: 0 + +Starting outer iteration number: 367 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998967 +2 3.997538 +3 0 +4 3.999369 +5 3.997003 +6 0 +7 3.99979 +8 3.996064 +9 0 +10 4.000982 +11 3.994467 +12 0 +13 4.00127 +14 3.992479 +15 0 +16 4.001448 +17 3.989861 +18 0 +19 4.002365 +20 3.985849 +21 0 +22 4.004688 +23 3.979252 +24 0 +25 4.007967 +26 3.96778 +27 0 +28 4.01274 +29 3.940996 +30 0 +31 4.016062 +32 3.836739 +33 0 +34 4.008274 +35 3.07118 +36 0 +37 33.23071 +38 14.66485 +39 28.76411 +40 0 +41 14.08177 +42 28.55688 +43 0 +44 13.82068 +45 28.43562 +46 0 +47 13.78305 +48 28.41171 +49 0 +50 13.81021 +51 28.42111 +52 0 +53 13.8204 +54 28.42222 +55 0 +56 13.83488 +57 28.43218 +58 0 +59 13.84079 +60 28.45003 + +Charge difference profile (A^-1): +1 -0.0001185412 +2 0.001260369 +3 0 +4 -0.0005122726 +5 0.001781641 +6 0 +7 -0.0009419421 +8 0.002734246 +9 0 +10 -0.002125015 +11 0.004317488 +12 0 +13 -0.002421755 +14 0.006319681 +15 0 +16 -0.002591305 +17 0.008924322 +18 0 +19 -0.003516948 +20 0.01294925 +21 0 +22 -0.005830826 +23 0.01953303 +24 0 +25 -0.009118255 +26 0.03101907 +27 0 +28 -0.01388336 +29 0.05778839 +30 0 +31 -0.0172132 +32 0.1620591 +33 0 +34 -0.009416386 +35 0.9276047 +36 0 +37 -4.808142 +38 -0.8485517 +39 -0.338724 +40 0 +41 -0.2714178 +42 -0.1343147 +43 0 +44 -0.004374273 +45 -0.01022754 +46 0 +47 0.02729932 +48 0.01086032 +49 0 +50 0.006088909 +51 0.004274131 +52 0 +53 -0.01005447 +54 0.0003484717 +55 0 +56 -0.01858154 +57 -0.006786953 +58 0 +59 -0.03043886 +60 -0.02746101 + + +Inner cycle number 1: +Max det_pot = 0.006733927 + +Inner cycle number 2: +Max det_pot = 0.001506502 + +Inner cycle number 3: +Max det_pot = 0.001364351 + +Inner cycle number 4: +Max det_pot = 0.001234917 + +Inner cycle number 5: +Max det_pot = 0.001117162 + +Inner cycle number 6: +Max det_pot = 0.001010139 + +Inner cycle number 7: +Max det_pot = 0.0009129614 + +Inner cycle number 8: +Max det_pot = 0.0008247985 + +Inner cycle number 9: +Max det_pot = 0.0007448755 + +Inner cycle number 10: +Max det_pot = 0.0006724729 + +Inner cycle number 11: +Max det_pot = 0.0006069249 + +Inner cycle number 12: +Max det_pot = 0.0005476163 + +Inner cycle number 13: +Max det_pot = 0.0004939813 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008659964 +1 -0.0008378963 +2 -0.0008598876 +3 -0.0008476055 +4 -0.0007353494 +5 -0.0007021531 +6 -0.0006195577 +7 -0.0003679758 +8 -0.0002457647 +9 -4.581102e-05 +10 0.000487105 +11 0.0007968714 +12 0.001232894 +13 0.002109868 +14 0.00269221 +15 0.003485629 +16 0.004863945 +17 0.005887295 +18 0.007237045 +19 0.009414185 +20 0.0110182 +21 0.01301969 +22 0.01610341 +23 0.01780778 +24 0.01970172 +25 0.02249747 +26 0.02158055 +27 0.01989267 +28 0.01781511 +29 0.005997225 +30 -0.008873688 +31 -0.02751858 +32 -0.07262993 +33 -0.1244123 +34 -0.1863332 +35 -0.3674256 +36 -0.67981 +37 -0.4541317 +38 -0.2088466 +39 -0.1510164 +40 -0.09318615 +41 -0.03804239 +42 -0.0218819 +43 -0.005721412 +44 0.0001924604 +45 0.002730651 +46 0.005268842 +47 0.002984806 +48 0.001716533 +49 0.000448259 +50 -0.0006992469 +51 -0.002087254 +52 -0.003475262 +53 -0.002710737 +54 -0.00437371 +55 -0.006036683 +56 -0.005174967 +57 -0.008070411 +58 -0.01096585 +59 -0.01007829 +Maximum potential change = 0.00127002 +Maximum charge distribution change = 0.0007246701 + +Current early stop count is: 0 + +Starting outer iteration number: 368 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998969 +2 3.997536 +3 0 +4 3.999371 +5 3.997002 +6 0 +7 3.999793 +8 3.996064 +9 0 +10 4.000985 +11 3.994467 +12 0 +13 4.001275 +14 3.99248 +15 0 +16 4.001456 +17 3.989863 +18 0 +19 4.002378 +20 3.985856 +21 0 +22 4.004709 +23 3.979263 +24 0 +25 4.007996 +26 3.967795 +27 0 +28 4.012771 +29 3.941 +30 0 +31 4.01608 +32 3.836699 +33 0 +34 4.008268 +35 3.070993 +36 0 +37 33.23027 +38 14.66421 +39 28.7641 +40 0 +41 14.08204 +42 28.5571 +43 0 +44 13.82079 +45 28.43569 +46 0 +47 13.78304 +48 28.41171 +49 0 +50 13.81018 +51 28.4211 +52 0 +53 13.82037 +54 28.42221 +55 0 +56 13.83486 +57 28.43217 +58 0 +59 13.84077 +60 28.45002 + +Charge difference profile (A^-1): +1 -0.0001205037 +2 0.001262189 +3 0 +4 -0.0005141691 +5 0.001783083 +6 0 +7 -0.0009442557 +8 0.002734985 +9 0 +10 -0.002128148 +11 0.004317569 +12 0 +13 -0.002426495 +14 0.006318975 +15 0 +16 -0.00259899 +17 0.008921802 +18 0 +19 -0.003529833 +20 0.01294259 +21 0 +22 -0.005851548 +23 0.01952143 +24 0 +25 -0.009147195 +26 0.03100404 +27 0 +28 -0.0139142 +29 0.05778452 +30 0 +31 -0.01723158 +32 0.1620995 +33 0 +34 -0.009410379 +35 0.927792 +36 0 +37 -4.807696 +38 -0.8479051 +39 -0.3387108 +40 0 +41 -0.2716953 +42 -0.1345281 +43 0 +44 -0.004491624 +45 -0.01030255 +46 0 +47 0.0273077 +48 0.01085511 +49 0 +50 0.006124537 +51 0.004287061 +52 0 +53 -0.01002617 +54 0.0003597543 +55 0 +56 -0.0185626 +57 -0.006778828 +58 0 +59 -0.03041805 +60 -0.02744621 + + +Inner cycle number 1: +Max det_pot = 0.006725816 + +Inner cycle number 2: +Max det_pot = 0.001504636 + +Inner cycle number 3: +Max det_pot = 0.001362651 + +Inner cycle number 4: +Max det_pot = 0.00123337 + +Inner cycle number 5: +Max det_pot = 0.001115755 + +Inner cycle number 6: +Max det_pot = 0.001008861 + +Inner cycle number 7: +Max det_pot = 0.0009118013 + +Inner cycle number 8: +Max det_pot = 0.0008237464 + +Inner cycle number 9: +Max det_pot = 0.0007439221 + +Inner cycle number 10: +Max det_pot = 0.0006716096 + +Inner cycle number 11: +Max det_pot = 0.0006061435 + +Inner cycle number 12: +Max det_pot = 0.0005469096 + +Inner cycle number 13: +Max det_pot = 0.0004933423 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008633734 +1 -0.0008346796 +2 -0.0008572355 +3 -0.0008447518 +4 -0.0007311534 +5 -0.0006983488 +6 -0.000615244 +7 -0.0003618349 +8 -0.000239819 +9 -3.902962e-05 +10 0.0004961151 +11 0.0008064758 +12 0.001244198 +13 0.002124409 +14 0.002708202 +15 0.003504311 +16 0.004886976 +17 0.005911899 +18 0.007264257 +19 0.009445144 +20 0.01104789 +21 0.0130477 +22 0.0161288 +23 0.01782119 +24 0.01969927 +25 0.02247484 +26 0.02152033 +27 0.01978615 +28 0.01765598 +29 0.005761059 +30 -0.009198898 +31 -0.0279342 +32 -0.07316026 +33 -0.1250677 +34 -0.1871008 +35 -0.3683304 +36 -0.6809514 +37 -0.4550329 +38 -0.2095225 +39 -0.1515259 +40 -0.09352932 +41 -0.03822105 +42 -0.02200063 +43 -0.005780213 +44 0.0001776894 +45 0.002727487 +46 0.005277285 +47 0.002993835 +48 0.001725098 +49 0.0004563608 +50 -0.0006972784 +51 -0.002086852 +52 -0.003476426 +53 -0.002716626 +54 -0.004381499 +55 -0.006046371 +56 -0.005188465 +57 -0.008086004 +58 -0.01098354 +59 -0.01009909 +Maximum potential change = 0.00126842 +Maximum charge distribution change = 0.0007184865 + +Current early stop count is: 0 + +Starting outer iteration number: 369 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998971 +2 3.997541 +3 0 +4 3.999373 +5 3.997009 +6 0 +7 3.999795 +8 3.996074 +9 0 +10 4.000989 +11 3.994477 +12 0 +13 4.00128 +14 3.992491 +15 0 +16 4.001464 +17 3.98988 +18 0 +19 4.002391 +20 3.98588 +21 0 +22 4.00473 +23 3.979291 +24 0 +25 4.008025 +26 3.967829 +27 0 +28 4.012802 +29 3.941027 +30 0 +31 4.016099 +32 3.836686 +33 0 +34 4.008262 +35 3.070829 +36 0 +37 33.22982 +38 14.66356 +39 28.76409 +40 0 +41 14.08232 +42 28.55731 +43 0 +44 13.82091 +45 28.43577 +46 0 +47 13.78303 +48 28.41172 +49 0 +50 13.81014 +51 28.42109 +52 0 +53 13.82035 +54 28.4222 +55 0 +56 13.83484 +57 28.43216 +58 0 +59 13.84074 +60 28.45 + +Charge difference profile (A^-1): +1 -0.000122516 +2 0.001257623 +3 0 +4 -0.0005161522 +5 0.001775742 +6 0 +7 -0.0009466818 +8 0.002724875 +9 0 +10 -0.002131391 +11 0.00430788 +12 0 +13 -0.002431357 +14 0.006307288 +15 0 +16 -0.002606834 +17 0.008905005 +18 0 +19 -0.003542901 +20 0.01291902 +21 0 +22 -0.005872437 +23 0.01949412 +24 0 +25 -0.009176301 +26 0.03096975 +27 0 +28 -0.01394529 +29 0.05775757 +30 0 +31 -0.01725036 +32 0.1621128 +33 0 +34 -0.009404945 +35 0.9279556 +36 0 +37 -4.807254 +38 -0.847262 +39 -0.338698 +40 0 +41 -0.2719724 +42 -0.1347419 +43 0 +44 -0.004611464 +45 -0.01037895 +46 0 +47 0.0273137 +48 0.01084862 +49 0 +50 0.006159417 +51 0.004299488 +52 0 +53 -0.009998562 +54 0.0003709971 +55 0 +56 -0.01854203 +57 -0.006769704 +58 0 +59 -0.03039594 +60 -0.02743054 + + +Inner cycle number 1: +Max det_pot = 0.006718895 + +Inner cycle number 2: +Max det_pot = 0.001502779 + +Inner cycle number 3: +Max det_pot = 0.001360958 + +Inner cycle number 4: +Max det_pot = 0.001231829 + +Inner cycle number 5: +Max det_pot = 0.001114354 + +Inner cycle number 6: +Max det_pot = 0.001007588 + +Inner cycle number 7: +Max det_pot = 0.0009106463 + +Inner cycle number 8: +Max det_pot = 0.000822699 + +Inner cycle number 9: +Max det_pot = 0.000742973 + +Inner cycle number 10: +Max det_pot = 0.0006707501 + +Inner cycle number 11: +Max det_pot = 0.0006053656 + +Inner cycle number 12: +Max det_pot = 0.0005462059 + +Inner cycle number 13: +Max det_pot = 0.0004927062 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008607106 +1 -0.0008315207 +2 -0.000854538 +3 -0.0008418546 +4 -0.0007270472 +5 -0.0006944932 +6 -0.0006108815 +7 -0.0003558052 +8 -0.0002338159 +9 -3.219808e-05 +10 0.0005050308 +11 0.0008161432 +12 0.00125555 +13 0.002138843 +14 0.002724262 +15 0.003523029 +16 0.00490984 +17 0.005936548 +18 0.007291443 +19 0.009475817 +20 0.0110775 +21 0.01307551 +22 0.0161537 +23 0.01783428 +24 0.01969636 +25 0.02245136 +26 0.02145945 +27 0.01967902 +28 0.01749575 +29 0.005524026 +30 -0.009524419 +31 -0.02835074 +32 -0.07369127 +33 -0.1257225 +34 -0.1878683 +35 -0.3692346 +36 -0.6820914 +37 -0.4559335 +38 -0.2101986 +39 -0.1520357 +40 -0.09387284 +41 -0.03840009 +42 -0.02211967 +43 -0.005839243 +44 0.0001627909 +45 0.002724235 +46 0.005285678 +47 0.003002857 +48 0.001733667 +49 0.0004644758 +50 -0.0006952911 +51 -0.002086432 +52 -0.003477573 +53 -0.002722502 +54 -0.004389273 +55 -0.006056044 +56 -0.005201954 +57 -0.008101582 +58 -0.01100121 +59 -0.01011987 +Maximum potential change = 0.001266827 +Maximum charge distribution change = 0.0007144741 + +Current early stop count is: 0 + +Starting outer iteration number: 370 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998973 +2 3.997558 +3 0 +4 3.999375 +5 3.997035 +6 0 +7 3.999798 +8 3.996107 +9 0 +10 4.000992 +11 3.994507 +12 0 +13 4.001285 +14 3.992526 +15 0 +16 4.001472 +17 3.989927 +18 0 +19 4.002405 +20 3.98594 +21 0 +22 4.004751 +23 3.979352 +24 0 +25 4.008054 +26 3.967906 +27 0 +28 4.012834 +29 3.941105 +30 0 +31 4.016118 +32 3.836733 +33 0 +34 4.008257 +35 3.070718 +36 0 +37 33.22938 +38 14.66292 +39 28.76407 +40 0 +41 14.0826 +42 28.55752 +43 0 +44 13.82103 +45 28.43584 +46 0 +47 13.78303 +48 28.41173 +49 0 +50 13.81011 +51 28.42108 +52 0 +53 13.82032 +54 28.42219 +55 0 +56 13.83482 +57 28.43215 +58 0 +59 13.84072 +60 28.44999 + +Charge difference profile (A^-1): +1 -0.00012456 +2 0.001240163 +3 0 +4 -0.0005182214 +5 0.00175022 +6 0 +7 -0.0009492345 +8 0.002691911 +9 0 +10 -0.002134747 +11 0.00427765 +12 0 +13 -0.002436356 +14 0.006272426 +15 0 +16 -0.002614879 +17 0.008857744 +18 0 +19 -0.003556204 +20 0.0128589 +21 0 +22 -0.00589354 +23 0.0194328 +24 0 +25 -0.009205633 +26 0.03089301 +27 0 +28 -0.01397673 +29 0.05767948 +30 0 +31 -0.01726967 +32 0.1620659 +33 0 +34 -0.009400135 +35 0.928067 +36 0 +37 -4.806812 +38 -0.846618 +39 -0.3386836 +40 0 +41 -0.2722484 +42 -0.1349548 +43 0 +44 -0.004730683 +45 -0.01045542 +46 0 +47 0.02731985 +48 0.01084251 +49 0 +50 0.006193382 +51 0.00431137 +52 0 +53 -0.009971013 +54 0.0003820931 +55 0 +56 -0.01852154 +57 -0.006761015 +58 0 +59 -0.03037536 +60 -0.02741559 + + +Inner cycle number 1: +Max det_pot = 0.006713164 + +Inner cycle number 2: +Max det_pot = 0.001500927 + +Inner cycle number 3: +Max det_pot = 0.001359271 + +Inner cycle number 4: +Max det_pot = 0.001230293 + +Inner cycle number 5: +Max det_pot = 0.001112957 + +Inner cycle number 6: +Max det_pot = 0.00100632 + +Inner cycle number 7: +Max det_pot = 0.0009094953 + +Inner cycle number 8: +Max det_pot = 0.0008216552 + +Inner cycle number 9: +Max det_pot = 0.0007420271 + +Inner cycle number 10: +Max det_pot = 0.0006698935 + +Inner cycle number 11: +Max det_pot = 0.0006045904 + +Inner cycle number 12: +Max det_pot = 0.0005455047 + +Inner cycle number 13: +Max det_pot = 0.0004920722 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008580246 +1 -0.0008284651 +2 -0.0008518068 +3 -0.0008389267 +4 -0.000723095 +5 -0.0006906024 +6 -0.0006064858 +7 -0.0003499677 +8 -0.000227775 +9 -2.533079e-05 +10 0.0005137792 +11 0.0008258552 +12 0.001266936 +13 0.002153086 +14 0.002740368 +15 0.003541764 +16 0.004932429 +17 0.005961212 +18 0.007318578 +19 0.009506073 +20 0.01110702 +21 0.01310311 +22 0.016178 +23 0.01784701 +24 0.01969298 +25 0.0224269 +26 0.02139787 +27 0.01957124 +28 0.01733423 +29 0.005286124 +30 -0.009850328 +31 -0.02876844 +32 -0.07422291 +33 -0.1263768 +34 -0.1886361 +35 -0.3701384 +36 -0.68323 +37 -0.4568334 +38 -0.2108749 +39 -0.1525458 +40 -0.0942167 +41 -0.03857952 +42 -0.02223901 +43 -0.005898501 +44 0.0001477648 +45 0.002720893 +46 0.005294022 +47 0.003011873 +48 0.001742238 +49 0.000472603 +50 -0.0006932852 +51 -0.002085994 +52 -0.003478703 +53 -0.002728365 +54 -0.004397033 +55 -0.006065701 +56 -0.005215433 +57 -0.008117146 +58 -0.01101886 +59 -0.01014062 +Maximum potential change = 0.001265239 +Maximum charge distribution change = 0.0007155311 + +Current early stop count is: 0 + +Starting outer iteration number: 371 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998975 +2 3.997615 +3 0 +4 3.999378 +5 3.997116 +6 0 +7 3.999801 +8 3.996211 +9 0 +10 4.000996 +11 3.994601 +12 0 +13 4.00129 +14 3.992633 +15 0 +16 4.001481 +17 3.99007 +18 0 +19 4.002419 +20 3.986115 +21 0 +22 4.004772 +23 3.979521 +24 0 +25 4.008084 +26 3.968118 +27 0 +28 4.012866 +29 3.941348 +30 0 +31 4.016139 +32 3.836974 +33 0 +34 4.008254 +35 3.070773 +36 0 +37 33.22897 +38 14.6623 +39 28.76407 +40 0 +41 14.08287 +42 28.55774 +43 0 +44 13.82115 +45 28.43592 +46 0 +47 13.78302 +48 28.41173 +49 0 +50 13.81007 +51 28.42107 +52 0 +53 13.82029 +54 28.42218 +55 0 +56 13.8348 +57 28.43214 +58 0 +59 13.8407 +60 28.44997 + +Charge difference profile (A^-1): +1 -0.0001267976 +2 0.001183353 +3 0 +4 -0.0005206157 +5 0.001668475 +6 0 +7 -0.000952217 +8 0.00258759 +9 0 +10 -0.002138475 +11 0.004183408 +12 0 +13 -0.002441788 +14 0.006165175 +15 0 +16 -0.00262355 +17 0.008714659 +18 0 +19 -0.003570223 +20 0.01268315 +21 0 +22 -0.005915296 +23 0.0192638 +24 0 +25 -0.009235693 +26 0.03068082 +27 0 +28 -0.01400926 +29 0.05743718 +30 0 +31 -0.01729032 +32 0.1618243 +33 0 +34 -0.009396592 +35 0.9280118 +36 0 +37 -4.806398 +38 -0.8459948 +39 -0.3386774 +40 0 +41 -0.2725241 +42 -0.1351678 +43 0 +44 -0.004852164 +45 -0.01053303 +46 0 +47 0.02732665 +48 0.01083721 +49 0 +50 0.00622841 +51 0.004323271 +52 0 +53 -0.009942431 +54 0.0003947682 +55 0 +56 -0.01849927 +57 -0.006751999 +58 0 +59 -0.03035351 +60 -0.02739904 + + +Inner cycle number 1: +Max det_pot = 0.006709072 + +Inner cycle number 2: +Max det_pot = 0.001499103 + +Inner cycle number 3: +Max det_pot = 0.001357608 + +Inner cycle number 4: +Max det_pot = 0.00122878 + +Inner cycle number 5: +Max det_pot = 0.001111582 + +Inner cycle number 6: +Max det_pot = 0.00100507 + +Inner cycle number 7: +Max det_pot = 0.0009083612 + +Inner cycle number 8: +Max det_pot = 0.0008206268 + +Inner cycle number 9: +Max det_pot = 0.0007410952 + +Inner cycle number 10: +Max det_pot = 0.0006690496 + +Inner cycle number 11: +Max det_pot = 0.0006038267 + +Inner cycle number 12: +Max det_pot = 0.0005448139 + +Inner cycle number 13: +Max det_pot = 0.0004914476 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008553512 +1 -0.0008256661 +2 -0.0008490671 +3 -0.0008359968 +4 -0.0007195146 +5 -0.0006867114 +6 -0.0006020939 +7 -0.0003445999 +8 -0.0002217385 +9 -1.846159e-05 +10 0.0005221117 +11 0.0008355719 +12 0.001278318 +13 0.002166856 +14 0.002756474 +15 0.003560467 +16 0.004954367 +17 0.005985829 +18 0.007345606 +19 0.009535458 +20 0.01113635 +21 0.01313044 +22 0.01620128 +23 0.01785932 +24 0.01968906 +25 0.02240091 +26 0.02133552 +27 0.01946271 +28 0.01717079 +29 0.005047293 +30 -0.01017676 +31 -0.02918806 +32 -0.07475521 +33 -0.1270308 +34 -0.189405 +35 -0.3710425 +36 -0.6843671 +37 -0.4577327 +38 -0.2115512 +39 -0.1530561 +40 -0.09456089 +41 -0.03875934 +42 -0.02235867 +43 -0.00595799 +44 0.0001326101 +45 0.002717463 +46 0.005302316 +47 0.003020882 +48 0.001750813 +49 0.0004807439 +50 -0.0006912608 +51 -0.002085537 +52 -0.003479814 +53 -0.002734212 +54 -0.004404777 +55 -0.006075341 +56 -0.005228903 +57 -0.008132693 +58 -0.01103648 +59 -0.01016135 +Maximum potential change = 0.001263675 +Maximum charge distribution change = 0.0006924691 + +Current early stop count is: 0 + +Starting outer iteration number: 372 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998978 +2 3.997791 +3 0 +4 3.999381 +5 3.997369 +6 0 +7 3.999805 +8 3.996533 +9 0 +10 4.001001 +11 3.994891 +12 0 +13 4.001297 +14 3.992962 +15 0 +16 4.001491 +17 3.990506 +18 0 +19 4.002435 +20 3.986645 +21 0 +22 4.004796 +23 3.98002 +24 0 +25 4.008116 +26 3.968746 +27 0 +28 4.012902 +29 3.942095 +30 0 +31 4.016163 +32 3.837815 +33 0 +34 4.008254 +35 3.07134 +36 0 +37 33.22862 +38 14.66173 +39 28.76408 +40 0 +41 14.08315 +42 28.55795 +43 0 +44 13.8213 +45 28.43601 +46 0 +47 13.78302 +48 28.41174 +49 0 +50 13.81006 +51 28.42106 +52 0 +53 13.82026 +54 28.42216 +55 0 +56 13.83478 +57 28.43213 +58 0 +59 13.84068 +60 28.44995 + +Charge difference profile (A^-1): +1 -0.0001298689 +2 0.001007332 +3 0 +4 -0.000524187 +5 0.001415686 +6 0 +7 -0.0009566653 +8 0.002265567 +9 0 +10 -0.002143483 +11 0.003894005 +12 0 +13 -0.002448675 +14 0.005837046 +15 0 +16 -0.002634219 +17 0.008278548 +18 0 +19 -0.003586486 +20 0.01215325 +21 0 +22 -0.005939129 +23 0.01876502 +24 0 +25 -0.009268085 +26 0.03005281 +27 0 +28 -0.01404522 +29 0.05669006 +30 0 +31 -0.01731494 +32 0.1609838 +33 0 +34 -0.009396418 +35 0.927445 +36 0 +37 -4.806053 +38 -0.8454285 +39 -0.3386947 +40 0 +41 -0.2728012 +42 -0.1353846 +43 0 +44 -0.004997011 +45 -0.01062116 +46 0 +47 0.02732512 +48 0.01082686 +49 0 +50 0.006243291 +51 0.004326405 +52 0 +53 -0.009915539 +54 0.0004065414 +55 0 +56 -0.01848309 +57 -0.006746091 +58 0 +59 -0.03032966 +60 -0.02737985 + + +Inner cycle number 1: +Max det_pot = 0.006708289 + +Inner cycle number 2: +Max det_pot = 0.001497339 + +Inner cycle number 3: +Max det_pot = 0.001356001 + +Inner cycle number 4: +Max det_pot = 0.001227317 + +Inner cycle number 5: +Max det_pot = 0.001110251 + +Inner cycle number 6: +Max det_pot = 0.001003862 + +Inner cycle number 7: +Max det_pot = 0.0009072647 + +Inner cycle number 8: +Max det_pot = 0.0008196325 + +Inner cycle number 9: +Max det_pot = 0.0007401943 + +Inner cycle number 10: +Max det_pot = 0.0006682338 + +Inner cycle number 11: +Max det_pot = 0.0006030883 + +Inner cycle number 12: +Max det_pot = 0.0005441461 + +Inner cycle number 13: +Max det_pot = 0.0004908439 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008527884 +1 -0.0008235978 +2 -0.0008463863 +3 -0.000833145 +4 -0.0007169822 +5 -0.0006829142 +6 -0.0005978076 +7 -0.0003405629 +8 -0.0002158215 +9 -1.168504e-05 +10 0.0005292561 +11 0.0008451871 +12 0.001289592 +13 0.002179281 +14 0.002772457 +15 0.003579002 +16 0.004974493 +17 0.006010236 +18 0.007372363 +19 0.00956257 +20 0.01116531 +21 0.01315735 +22 0.01622222 +23 0.01787102 +24 0.01968439 +25 0.02237175 +26 0.0212722 +27 0.0193532 +28 0.01700343 +29 0.004807308 +30 -0.01050402 +31 -0.02961201 +32 -0.07528838 +33 -0.1276848 +34 -0.1901775 +35 -0.3719483 +36 -0.6855029 +37 -0.4586314 +38 -0.2122278 +39 -0.1535666 +40 -0.09490543 +41 -0.03893956 +42 -0.02247865 +43 -0.006017742 +44 0.0001173197 +45 0.002713935 +46 0.005310551 +47 0.003029882 +48 0.001759377 +49 0.0004888711 +50 -0.0006892238 +51 -0.002085066 +52 -0.003480908 +53 -0.002740045 +54 -0.004412509 +55 -0.006084972 +56 -0.005242364 +57 -0.008148225 +58 -0.01105409 +59 -0.01018205 +Maximum potential change = 0.001262162 +Maximum charge distribution change = 0.0009338925 + +Current early stop count is: 0 + +Starting outer iteration number: 373 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998981 +2 3.997743 +3 0 +4 3.999385 +5 3.997299 +6 0 +7 3.999809 +8 3.996442 +9 0 +10 4.001006 +11 3.99481 +12 0 +13 4.001304 +14 3.99287 +15 0 +16 4.001501 +17 3.990386 +18 0 +19 4.00245 +20 3.9865 +21 0 +22 4.004819 +23 3.979889 +24 0 +25 4.008148 +26 3.968577 +27 0 +28 4.012935 +29 3.941878 +30 0 +31 4.016184 +32 3.83751 +33 0 +34 4.008251 +35 3.070928 +36 0 +37 33.22815 +38 14.66107 +39 28.76406 +40 0 +41 14.08342 +42 28.55817 +43 0 +44 13.82143 +45 28.43609 +46 0 +47 13.78302 +48 28.41176 +49 0 +50 13.81006 +51 28.42106 +52 0 +53 13.82024 +54 28.42216 +55 0 +56 13.8348 +57 28.43214 +58 0 +59 13.84066 +60 28.44994 + +Charge difference profile (A^-1): +1 -0.0001330188 +2 0.001055243 +3 0 +4 -0.000527562 +5 0.001486134 +6 0 +7 -0.00096059 +8 0.00235648 +9 0 +10 -0.002148439 +11 0.003975108 +12 0 +13 -0.002455273 +14 0.005928311 +15 0 +16 -0.002643795 +17 0.008399135 +18 0 +19 -0.003601459 +20 0.01229849 +21 0 +22 -0.005962115 +23 0.0188959 +24 0 +25 -0.009299251 +26 0.03022146 +27 0 +28 -0.01407818 +29 0.05690682 +30 0 +31 -0.01733607 +32 0.1612887 +33 0 +34 -0.009394292 +35 0.9278566 +36 0 +37 -4.805584 +38 -0.8447731 +39 -0.3386705 +40 0 +41 -0.2730749 +42 -0.1356004 +43 0 +44 -0.005132606 +45 -0.01070241 +46 0 +47 0.02732701 +48 0.0108117 +49 0 +50 0.006243657 +51 0.004326714 +52 0 +53 -0.009895422 +54 0.0004078951 +55 0 +56 -0.01849443 +57 -0.006749129 +58 0 +59 -0.03031507 +60 -0.02737048 + + +Inner cycle number 1: +Max det_pot = 0.006705825 + +Inner cycle number 2: +Max det_pot = 0.001495491 + +Inner cycle number 3: +Max det_pot = 0.001354317 + +Inner cycle number 4: +Max det_pot = 0.001225784 + +Inner cycle number 5: +Max det_pot = 0.001108858 + +Inner cycle number 6: +Max det_pot = 0.001002596 + +Inner cycle number 7: +Max det_pot = 0.0009061159 + +Inner cycle number 8: +Max det_pot = 0.0008185907 + +Inner cycle number 9: +Max det_pot = 0.0007392502 + +Inner cycle number 10: +Max det_pot = 0.0006673789 + +Inner cycle number 11: +Max det_pot = 0.0006023147 + +Inner cycle number 12: +Max det_pot = 0.0005434463 + +Inner cycle number 13: +Max det_pot = 0.0004902112 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008502441 +1 -0.000821215 +2 -0.0008437047 +3 -0.0008303005 +4 -0.000713991 +5 -0.0006791239 +6 -0.0005935343 +7 -0.0003359324 +8 -0.0002099137 +9 -4.919079e-06 +10 0.0005369385 +11 0.0008548005 +12 0.001300853 +13 0.002192313 +14 0.002788429 +15 0.003597499 +16 0.004995403 +17 0.006034585 +18 0.007399006 +19 0.009590552 +20 0.01119409 +21 0.01318398 +22 0.01624376 +23 0.01788228 +24 0.01967918 +25 0.02234314 +26 0.02120811 +27 0.01924292 +28 0.01683666 +29 0.004566401 +30 -0.01083185 +31 -0.03003483 +32 -0.0758222 +33 -0.1283385 +34 -0.1909478 +35 -0.3728522 +36 -0.6866373 +37 -0.4595294 +38 -0.2129044 +39 -0.1540774 +40 -0.0952503 +41 -0.03912016 +42 -0.02259895 +43 -0.00607774 +44 0.0001018987 +45 0.002710315 +46 0.005318731 +47 0.00303887 +48 0.001767919 +49 0.0004969678 +50 -0.0006871755 +51 -0.002084586 +52 -0.003481996 +53 -0.002745871 +54 -0.004420251 +55 -0.00609463 +56 -0.005255824 +57 -0.00816375 +58 -0.01107168 +59 -0.01020273 +Maximum potential change = 0.001260578 +Maximum charge distribution change = 0.0007281769 + +Current early stop count is: 0 + +Starting outer iteration number: 374 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998983 +2 3.997623 +3 0 +4 3.999387 +5 3.997124 +6 0 +7 3.999811 +8 3.996218 +9 0 +10 4.001009 +11 3.99461 +12 0 +13 4.001309 +14 3.992644 +15 0 +16 4.001509 +17 3.990086 +18 0 +19 4.002463 +20 3.986138 +21 0 +22 4.00484 +23 3.979556 +24 0 +25 4.008177 +26 3.968154 +27 0 +28 4.012965 +29 3.94135 +30 0 +31 4.016202 +32 3.836836 +33 0 +34 4.008247 +35 3.070203 +36 0 +37 33.22764 +38 14.66038 +39 28.76402 +40 0 +41 14.08369 +42 28.55838 +43 0 +44 13.82154 +45 28.43616 +46 0 +47 13.78301 +48 28.41176 +49 0 +50 13.81002 +51 28.42105 +52 0 +53 13.82022 +54 28.42215 +55 0 +56 13.83478 +57 28.43213 +58 0 +59 13.84064 +60 28.44993 + +Charge difference profile (A^-1): +1 -0.0001350665 +2 0.001175305 +3 0 +4 -0.000529632 +5 0.001660556 +6 0 +7 -0.000963024 +8 0.002580148 +9 0 +10 -0.002152023 +11 0.004174967 +12 0 +13 -0.00246039 +14 0.006154187 +15 0 +16 -0.002651547 +17 0.00869905 +18 0 +19 -0.003614448 +20 0.0126606 +21 0 +22 -0.005983195 +23 0.01922847 +24 0 +25 -0.009328289 +26 0.03064487 +27 0 +28 -0.01410829 +29 0.05743461 +30 0 +31 -0.01735409 +32 0.161963 +33 0 +34 -0.009389652 +35 0.9285819 +36 0 +37 -4.805074 +38 -0.8440773 +39 -0.3386282 +40 0 +41 -0.2733456 +42 -0.1358097 +43 0 +44 -0.005236441 +45 -0.01077125 +46 0 +47 0.02733808 +48 0.01080632 +49 0 +50 0.006285637 +51 0.004343474 +52 0 +53 -0.009868416 +54 0.0004162603 +55 0 +56 -0.01847914 +57 -0.006741173 +58 0 +59 -0.03029733 +60 -0.02735992 + + +Inner cycle number 1: +Max det_pot = 0.006701719 + +Inner cycle number 2: +Max det_pot = 0.001493614 + +Inner cycle number 3: +Max det_pot = 0.001352606 + +Inner cycle number 4: +Max det_pot = 0.001224227 + +Inner cycle number 5: +Max det_pot = 0.001107442 + +Inner cycle number 6: +Max det_pot = 0.00100131 + +Inner cycle number 7: +Max det_pot = 0.0009049486 + +Inner cycle number 8: +Max det_pot = 0.0008175322 + +Inner cycle number 9: +Max det_pot = 0.000738291 + +Inner cycle number 10: +Max det_pot = 0.0006665103 + +Inner cycle number 11: +Max det_pot = 0.0006015285 + +Inner cycle number 12: +Max det_pot = 0.0005427352 + +Inner cycle number 13: +Max det_pot = 0.0004895683 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008476514 +1 -0.0008183268 +2 -0.000840981 +3 -0.0008274093 +4 -0.0007102683 +5 -0.000675281 +6 -0.0005892052 +7 -0.0003303615 +8 -0.000203941 +9 1.900239e-06 +10 0.0005454691 +11 0.0008644791 +12 0.00131217 +13 0.002206304 +14 0.002804469 +15 0.00361605 +16 0.005017563 +17 0.006058979 +18 0.007425647 +19 0.00961997 +20 0.0112228 +21 0.01321043 +22 0.01626643 +23 0.01789323 +24 0.01967354 +25 0.02231573 +26 0.02114342 +27 0.01913204 +28 0.01667129 +29 0.004324768 +30 -0.01116007 +31 -0.03045555 +32 -0.07635642 +33 -0.1289919 +34 -0.1917148 +35 -0.3737535 +36 -0.6877702 +37 -0.4604267 +38 -0.2135812 +39 -0.1545883 +40 -0.0955955 +41 -0.03930115 +42 -0.02271955 +43 -0.006137943 +44 8.635477e-05 +45 0.002706612 +46 0.005326869 +47 0.003047851 +48 0.001776472 +49 0.0005050925 +50 -0.0006851048 +51 -0.002084085 +52 -0.003483065 +53 -0.002751685 +54 -0.00442798 +55 -0.006104276 +56 -0.005269274 +57 -0.008179262 +58 -0.01108925 +59 -0.01022339 +Maximum potential change = 0.001258968 +Maximum charge distribution change = 0.0008059791 + +Current early stop count is: 0 + +Starting outer iteration number: 375 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998985 +2 3.997585 +3 0 +4 3.999389 +5 3.997067 +6 0 +7 3.999814 +8 3.996144 +9 0 +10 4.001013 +11 3.994544 +12 0 +13 4.001314 +14 3.99257 +15 0 +16 4.001517 +17 3.989986 +18 0 +19 4.002476 +20 3.986018 +21 0 +22 4.004861 +23 3.97945 +24 0 +25 4.008206 +26 3.968015 +27 0 +28 4.012996 +29 3.941167 +30 0 +31 4.016221 +32 3.83657 +33 0 +34 4.008242 +35 3.069828 +36 0 +37 33.22718 +38 14.65971 +39 28.76399 +40 0 +41 14.08396 +42 28.55859 +43 0 +44 13.82165 +45 28.43623 +46 0 +47 13.783 +48 28.41177 +49 0 +50 13.80997 +51 28.42103 +52 0 +53 13.82019 +54 28.42214 +55 0 +56 13.83476 +57 28.43212 +58 0 +59 13.84062 +60 28.44992 + +Charge difference profile (A^-1): +1 -0.0001371122 +2 0.001213801 +3 0 +4 -0.0005317282 +5 0.00171795 +6 0 +7 -0.0009655475 +8 0.002654917 +9 0 +10 -0.002155505 +11 0.004241148 +12 0 +13 -0.002465472 +14 0.006228878 +15 0 +16 -0.002659498 +17 0.008798787 +18 0 +19 -0.003627635 +20 0.01278058 +21 0 +22 -0.006004259 +23 0.01933531 +24 0 +25 -0.009357346 +26 0.03078362 +27 0 +28 -0.01413893 +29 0.05761823 +30 0 +31 -0.01737281 +32 0.1622289 +33 0 +34 -0.009385316 +35 0.9289573 +36 0 +37 -4.804607 +38 -0.8434127 +39 -0.3385987 +40 0 +41 -0.273617 +42 -0.1360198 +43 0 +44 -0.005347582 +45 -0.01084411 +46 0 +47 0.02734662 +48 0.01080102 +49 0 +50 0.006326699 +51 0.004358673 +52 0 +53 -0.009840473 +54 0.0004271714 +55 0 +56 -0.01845755 +57 -0.006731241 +58 0 +59 -0.03027556 +60 -0.02734585 + + +Inner cycle number 1: +Max det_pot = 0.006697968 + +Inner cycle number 2: +Max det_pot = 0.001491768 + +Inner cycle number 3: +Max det_pot = 0.001350924 + +Inner cycle number 4: +Max det_pot = 0.001222696 + +Inner cycle number 5: +Max det_pot = 0.00110605 + +Inner cycle number 6: +Max det_pot = 0.001000046 + +Inner cycle number 7: +Max det_pot = 0.0009038012 + +Inner cycle number 8: +Max det_pot = 0.0008164917 + +Inner cycle number 9: +Max det_pot = 0.0007373482 + +Inner cycle number 10: +Max det_pot = 0.0006656566 + +Inner cycle number 11: +Max det_pot = 0.0006007559 + +Inner cycle number 12: +Max det_pot = 0.0005420363 + +Inner cycle number 13: +Max det_pot = 0.0004889365 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008450257 +1 -0.0008153408 +2 -0.0008382248 +3 -0.0008244826 +4 -0.0007063999 +5 -0.0006713985 +6 -0.000584834 +7 -0.0003245966 +8 -0.0001979196 +9 8.761834e-06 +10 0.0005541779 +11 0.000874208 +12 0.001323532 +13 0.002220496 +14 0.002820559 +15 0.003634637 +16 0.005039968 +17 0.006083394 +18 0.007452264 +19 0.009649605 +20 0.01125142 +21 0.01323669 +22 0.01628908 +23 0.01790383 +24 0.01966745 +25 0.0222881 +26 0.02107809 +27 0.01902051 +28 0.01650559 +29 0.004082416 +30 -0.01148875 +31 -0.03087626 +32 -0.07689098 +33 -0.1296449 +34 -0.1924808 +35 -0.3746536 +36 -0.6889017 +37 -0.4613234 +38 -0.2142581 +39 -0.1550996 +40 -0.09594103 +41 -0.03948252 +42 -0.02284044 +43 -0.006198365 +44 7.068426e-05 +45 0.002702822 +46 0.00533496 +47 0.003056826 +48 0.001785032 +49 0.0005132383 +50 -0.0006830139 +51 -0.002083565 +52 -0.003484117 +53 -0.002757484 +54 -0.004435694 +55 -0.006113904 +56 -0.005282713 +57 -0.008194757 +58 -0.0111068 +59 -0.01024402 +Maximum potential change = 0.001257385 +Maximum charge distribution change = 0.0007384526 + +Current early stop count is: 0 + +Starting outer iteration number: 376 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998988 +2 3.99758 +3 0 +4 3.999391 +5 3.997057 +6 0 +7 3.999817 +8 3.996129 +9 0 +10 4.001016 +11 3.994531 +12 0 +13 4.001319 +14 3.992556 +15 0 +16 4.001525 +17 3.989967 +18 0 +19 4.002489 +20 3.985995 +21 0 +22 4.004883 +23 3.979433 +24 0 +25 4.008235 +26 3.96799 +27 0 +28 4.013027 +29 3.94112 +30 0 +31 4.01624 +32 3.836466 +33 0 +34 4.008238 +35 3.069592 +36 0 +37 33.22672 +38 14.65906 +39 28.76396 +40 0 +41 14.08424 +42 28.5588 +43 0 +44 13.82176 +45 28.43631 +46 0 +47 13.78299 +48 28.41178 +49 0 +50 13.80994 +51 28.42102 +52 0 +53 13.82016 +54 28.42213 +55 0 +56 13.83474 +57 28.43211 +58 0 +59 13.8406 +60 28.4499 + +Charge difference profile (A^-1): +1 -0.0001392274 +2 0.001218933 +3 0 +4 -0.0005339168 +5 0.001727867 +6 0 +7 -0.0009681939 +8 0.002669608 +9 0 +10 -0.002159034 +11 0.004253415 +12 0 +13 -0.002470632 +14 0.006242635 +15 0 +16 -0.00266763 +17 0.008818002 +18 0 +19 -0.003641008 +20 0.01280361 +21 0 +22 -0.006025411 +23 0.01935189 +24 0 +25 -0.009386489 +26 0.03080908 +27 0 +28 -0.01416985 +29 0.0576645 +30 0 +31 -0.0173919 +32 0.1623323 +33 0 +34 -0.009381248 +35 0.9291931 +36 0 +37 -4.804153 +38 -0.84276 +39 -0.3385734 +40 0 +41 -0.2738876 +42 -0.13623 +43 0 +44 -0.005462922 +45 -0.01091899 +46 0 +47 0.02735307 +48 0.01079464 +49 0 +50 0.006363039 +51 0.004371838 +52 0 +53 -0.009812942 +54 0.0004377718 +55 0 +56 -0.01843783 +57 -0.006722515 +58 0 +59 -0.03025523 +60 -0.02733169 + + +Inner cycle number 1: +Max det_pot = 0.006694648 + +Inner cycle number 2: +Max det_pot = 0.001489936 + +Inner cycle number 3: +Max det_pot = 0.001349255 + +Inner cycle number 4: +Max det_pot = 0.001221177 + +Inner cycle number 5: +Max det_pot = 0.001104669 + +Inner cycle number 6: +Max det_pot = 0.0009987908 + +Inner cycle number 7: +Max det_pot = 0.0009026625 + +Inner cycle number 8: +Max det_pot = 0.0008154592 + +Inner cycle number 9: +Max det_pot = 0.0007364126 + +Inner cycle number 10: +Max det_pot = 0.0006648094 + +Inner cycle number 11: +Max det_pot = 0.0005999892 + +Inner cycle number 12: +Max det_pot = 0.0005413428 + +Inner cycle number 13: +Max det_pot = 0.0004883095 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008423773 +1 -0.0008123684 +2 -0.0008354427 +3 -0.0008215278 +4 -0.0007025449 +5 -0.0006674852 +6 -0.0005804297 +7 -0.0003188393 +8 -0.0001918601 +9 1.565821e-05 +10 0.0005628841 +11 0.0008839774 +12 0.00133493 +13 0.002234684 +14 0.002836687 +15 0.003653249 +16 0.005062348 +17 0.006107814 +18 0.007478846 +19 0.00967913 +20 0.01127992 +21 0.01326275 +22 0.01631142 +23 0.01791408 +24 0.0196609 +25 0.02225986 +26 0.02101212 +27 0.01890832 +28 0.0163391 +29 0.003839345 +30 -0.01181792 +31 -0.03129751 +32 -0.07742585 +33 -0.1302976 +34 -0.1932464 +35 -0.3755529 +36 -0.6900317 +37 -0.4622194 +38 -0.2149351 +39 -0.155611 +40 -0.0962869 +41 -0.03966428 +42 -0.02296165 +43 -0.00625901 +44 5.488598e-05 +45 0.002698944 +46 0.005343002 +47 0.003065794 +48 0.001793596 +49 0.0005213987 +50 -0.000680904 +51 -0.002083028 +52 -0.003485151 +53 -0.002763271 +54 -0.004443394 +55 -0.006123518 +56 -0.005296143 +57 -0.008210238 +58 -0.01112433 +59 -0.01026463 +Maximum potential change = 0.001255815 +Maximum charge distribution change = 0.0007252067 + +Current early stop count is: 0 + +Starting outer iteration number: 377 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99899 +2 3.997588 +3 0 +4 3.999393 +5 3.997066 +6 0 +7 3.999819 +8 3.996138 +9 0 +10 4.00102 +11 3.99454 +12 0 +13 4.001324 +14 3.992566 +15 0 +16 4.001533 +17 3.989978 +18 0 +19 4.002503 +20 3.986009 +21 0 +22 4.004904 +23 3.97945 +24 0 +25 4.008264 +26 3.968006 +27 0 +28 4.013058 +29 3.941125 +30 0 +31 4.01626 +32 3.836423 +33 0 +34 4.008235 +35 3.069408 +36 0 +37 33.22628 +38 14.65842 +39 28.76394 +40 0 +41 14.08451 +42 28.55901 +43 0 +44 13.82188 +45 28.43638 +46 0 +47 13.78299 +48 28.41178 +49 0 +50 13.8099 +51 28.421 +52 0 +53 13.82013 +54 28.42212 +55 0 +56 13.83472 +57 28.4321 +58 0 +59 13.84058 +60 28.44989 + +Charge difference profile (A^-1): +1 -0.0001414578 +2 0.001210708 +3 0 +4 -0.0005362524 +5 0.001719185 +6 0 +7 -0.0009710098 +8 0.002661114 +9 0 +10 -0.002162707 +11 0.004244878 +12 0 +13 -0.002475955 +14 0.006232936 +15 0 +16 -0.002675978 +17 0.008806441 +18 0 +19 -0.003654612 +20 0.01279001 +21 0 +22 -0.006046752 +23 0.01933447 +24 0 +25 -0.009415806 +26 0.03079243 +27 0 +28 -0.01420099 +29 0.05765946 +30 0 +31 -0.01741129 +32 0.1623753 +33 0 +34 -0.009377508 +35 0.9293768 +36 0 +37 -4.803711 +38 -0.8421163 +39 -0.3385508 +40 0 +41 -0.2741578 +42 -0.1364402 +43 0 +44 -0.005579742 +45 -0.01099444 +46 0 +47 0.02735991 +48 0.01078821 +49 0 +50 0.006398307 +51 0.004384496 +52 0 +53 -0.009785941 +54 0.0004481024 +55 0 +56 -0.0184196 +57 -0.006714498 +58 0 +59 -0.03023534 +60 -0.02731766 + + +Inner cycle number 1: +Max det_pot = 0.006691745 + +Inner cycle number 2: +Max det_pot = 0.001488117 + +Inner cycle number 3: +Max det_pot = 0.001347598 + +Inner cycle number 4: +Max det_pot = 0.001219669 + +Inner cycle number 5: +Max det_pot = 0.001103297 + +Inner cycle number 6: +Max det_pot = 0.0009975453 + +Inner cycle number 7: +Max det_pot = 0.0009015322 + +Inner cycle number 8: +Max det_pot = 0.0008144342 + +Inner cycle number 9: +Max det_pot = 0.0007354839 + +Inner cycle number 10: +Max det_pot = 0.0006639683 + +Inner cycle number 11: +Max det_pot = 0.000599228 + +Inner cycle number 12: +Max det_pot = 0.0005406544 + +Inner cycle number 13: +Max det_pot = 0.0004876871 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008397162 +1 -0.0008094498 +2 -0.0008326414 +3 -0.0008185524 +4 -0.0006987589 +5 -0.0006635494 +6 -0.000576001 +7 -0.0003131594 +8 -0.0001857726 +9 2.258144e-05 +10 0.0005715252 +11 0.0008937777 +12 0.001346355 +13 0.002248798 +14 0.002852842 +15 0.003671875 +16 0.005084608 +17 0.006132225 +18 0.007505381 +19 0.009708433 +20 0.0113083 +21 0.0132886 +22 0.01633334 +23 0.01792396 +24 0.01965387 +25 0.02223089 +26 0.0209455 +27 0.01879545 +28 0.01617167 +29 0.003595551 +30 -0.01214759 +31 -0.03171948 +32 -0.07796104 +33 -0.13095 +34 -0.1940117 +35 -0.3764516 +36 -0.6911604 +37 -0.4631147 +38 -0.2156122 +39 -0.1561227 +40 -0.09663309 +41 -0.03984643 +42 -0.02308315 +43 -0.00631988 +44 3.895953e-05 +45 0.002694977 +46 0.005350995 +47 0.003074755 +48 0.001802164 +49 0.0005295729 +50 -0.0006787753 +51 -0.002082472 +52 -0.003486169 +53 -0.002769043 +54 -0.004451082 +55 -0.00613312 +56 -0.005309564 +57 -0.008225705 +58 -0.01114185 +59 -0.01028521 +Maximum potential change = 0.001254255 +Maximum charge distribution change = 0.0007152082 + +Current early stop count is: 0 + +Starting outer iteration number: 378 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998992 +2 3.997604 +3 0 +4 3.999396 +5 3.997084 +6 0 +7 3.999822 +8 3.996158 +9 0 +10 4.001024 +11 3.994559 +12 0 +13 4.00133 +14 3.992588 +15 0 +16 4.001542 +17 3.990006 +18 0 +19 4.002517 +20 3.986041 +21 0 +22 4.004925 +23 3.979485 +24 0 +25 4.008294 +26 3.968043 +27 0 +28 4.013089 +29 3.941155 +30 0 +31 4.016279 +32 3.836409 +33 0 +34 4.008231 +35 3.06925 +36 0 +37 33.22585 +38 14.65778 +39 28.76392 +40 0 +41 14.08477 +42 28.55922 +43 0 +44 13.822 +45 28.43646 +46 0 +47 13.78298 +48 28.41179 +49 0 +50 13.80987 +51 28.42099 +52 0 +53 13.82011 +54 28.42211 +55 0 +56 13.8347 +57 28.4321 +58 0 +59 13.84056 +60 28.44987 + +Charge difference profile (A^-1): +1 -0.0001438076 +2 0.001195121 +3 0 +4 -0.0005387419 +5 0.001700603 +6 0 +7 -0.0009739998 +8 0.002640588 +9 0 +10 -0.002166546 +11 0.00422553 +12 0 +13 -0.002481461 +14 0.006211108 +15 0 +16 -0.002684546 +17 0.008779195 +18 0 +19 -0.003668454 +20 0.01275811 +21 0 +22 -0.006068306 +23 0.01930012 +24 0 +25 -0.00944532 +26 0.03075531 +27 0 +28 -0.01423236 +29 0.05762941 +30 0 +31 -0.01743096 +32 0.1623892 +33 0 +34 -0.0093741 +35 0.929535 +36 0 +37 -4.803276 +38 -0.8414781 +39 -0.3385294 +40 0 +41 -0.2744272 +42 -0.1366502 +43 0 +44 -0.005697765 +45 -0.01107045 +46 0 +47 0.02736633 +48 0.01078163 +49 0 +50 0.006433488 +51 0.004397196 +52 0 +53 -0.009758523 +54 0.0004585843 +55 0 +56 -0.01840128 +57 -0.006706434 +58 0 +59 -0.03021483 +60 -0.02730348 + + +Inner cycle number 1: +Max det_pot = 0.00668924 + +Inner cycle number 2: +Max det_pot = 0.001486308 + +Inner cycle number 3: +Max det_pot = 0.001345949 + +Inner cycle number 4: +Max det_pot = 0.001218168 + +Inner cycle number 5: +Max det_pot = 0.001101933 + +Inner cycle number 6: +Max det_pot = 0.0009963062 + +Inner cycle number 7: +Max det_pot = 0.0009004077 + +Inner cycle number 8: +Max det_pot = 0.0008134146 + +Inner cycle number 9: +Max det_pot = 0.00073456 + +Inner cycle number 10: +Max det_pot = 0.0006631318 + +Inner cycle number 11: +Max det_pot = 0.000598471 + +Inner cycle number 12: +Max det_pot = 0.0005399696 + +Inner cycle number 13: +Max det_pot = 0.0004870681 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008370528 +1 -0.0008066061 +2 -0.0008298281 +3 -0.0008155646 +4 -0.0006950701 +5 -0.0006596002 +6 -0.0005715573 +7 -0.0003075912 +8 -0.0001796674 +9 2.952303e-05 +10 0.0005800703 +11 0.0009035994 +12 0.001357798 +13 0.002262802 +14 0.002869014 +15 0.003690504 +16 0.005106703 +17 0.006156613 +18 0.007531855 +19 0.009737462 +20 0.01133653 +21 0.01331423 +22 0.01635479 +23 0.01793344 +24 0.01964636 +25 0.02220113 +26 0.02087821 +27 0.01868187 +28 0.01600322 +29 0.003351024 +30 -0.01247781 +31 -0.03214225 +32 -0.07849653 +33 -0.1316022 +34 -0.1947768 +35 -0.3773496 +36 -0.6922877 +37 -0.4640093 +38 -0.2162895 +39 -0.1566345 +40 -0.09697962 +41 -0.04002896 +42 -0.02320497 +43 -0.006380976 +44 2.290444e-05 +45 0.002690922 +46 0.005358939 +47 0.003083708 +48 0.001810734 +49 0.000537761 +50 -0.0006766278 +51 -0.002081899 +52 -0.00348717 +53 -0.002774803 +54 -0.004458756 +55 -0.00614271 +56 -0.005322975 +57 -0.008241158 +58 -0.01115934 +59 -0.01030577 +Maximum potential change = 0.001252704 +Maximum charge distribution change = 0.0007091437 + +Current early stop count is: 0 + +Starting outer iteration number: 379 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998995 +2 3.997625 +3 0 +4 3.999398 +5 3.99711 +6 0 +7 3.999825 +8 3.996187 +9 0 +10 4.001028 +11 3.994586 +12 0 +13 4.001335 +14 3.992618 +15 0 +16 4.00155 +17 3.990044 +18 0 +19 4.002531 +20 3.986085 +21 0 +22 4.004947 +23 3.97953 +24 0 +25 4.008323 +26 3.968094 +27 0 +28 4.013121 +29 3.941202 +30 0 +31 4.016299 +32 3.836414 +33 0 +34 4.008228 +35 3.069108 +36 0 +37 33.22541 +38 14.65714 +39 28.7639 +40 0 +41 14.08504 +42 28.55943 +43 0 +44 13.82212 +45 28.43654 +46 0 +47 13.78298 +48 28.4118 +49 0 +50 13.80983 +51 28.42098 +52 0 +53 13.82008 +54 28.4221 +55 0 +56 13.83468 +57 28.43209 +58 0 +59 13.84054 +60 28.44986 + +Charge difference profile (A^-1): +1 -0.0001462356 +2 0.001174073 +3 0 +4 -0.0005413458 +5 0.001674919 +6 0 +7 -0.0009771241 +8 0.002611648 +9 0 +10 -0.00217052 +11 0.00419858 +12 0 +13 -0.002487114 +14 0.006180816 +15 0 +16 -0.002693291 +17 0.008741229 +18 0 +19 -0.003682494 +20 0.01271393 +21 0 +22 -0.006090041 +23 0.01925443 +24 0 +25 -0.009474993 +26 0.0307048 +27 0 +28 -0.01426389 +29 0.05758318 +30 0 +31 -0.01745084 +32 0.1623846 +33 0 +34 -0.009370981 +35 0.9296765 +36 0 +37 -4.802843 +38 -0.840842 +39 -0.3385078 +40 0 +41 -0.274696 +42 -0.1368601 +43 0 +44 -0.005817068 +45 -0.01114719 +46 0 +47 0.02737173 +48 0.01077469 +49 0 +50 0.006468079 +51 0.004409828 +52 0 +53 -0.009730912 +54 0.0004691277 +55 0 +56 -0.01838242 +57 -0.006697977 +58 0 +59 -0.0301938 +60 -0.02728922 + + +Inner cycle number 1: +Max det_pot = 0.006687112 + +Inner cycle number 2: +Max det_pot = 0.001484505 + +Inner cycle number 3: +Max det_pot = 0.001344307 + +Inner cycle number 4: +Max det_pot = 0.001216673 + +Inner cycle number 5: +Max det_pot = 0.001100574 + +Inner cycle number 6: +Max det_pot = 0.0009950718 + +Inner cycle number 7: +Max det_pot = 0.0008992875 + +Inner cycle number 8: +Max det_pot = 0.0008123989 + +Inner cycle number 9: +Max det_pot = 0.0007336396 + +Inner cycle number 10: +Max det_pot = 0.0006622983 + +Inner cycle number 11: +Max det_pot = 0.0005977167 + +Inner cycle number 12: +Max det_pot = 0.0005392874 + +Inner cycle number 13: +Max det_pot = 0.0004864513 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.000834397 +1 -0.000803852 +2 -0.00082701 +3 -0.0008125721 +4 -0.0006914969 +5 -0.0006556467 +6 -0.0005671079 +7 -0.0003021567 +8 -0.0001735552 +9 3.647426e-05 +10 0.0005884997 +11 0.0009134322 +12 0.00136925 +13 0.002276675 +14 0.00288519 +15 0.003709125 +16 0.005128605 +17 0.006180964 +18 0.007558255 +19 0.009766182 +20 0.0113646 +21 0.01333961 +22 0.01637574 +23 0.01794253 +24 0.01963834 +25 0.02217055 +26 0.02081024 +27 0.01856758 +28 0.01583373 +29 0.003105753 +30 -0.0128086 +31 -0.03256586 +32 -0.07903233 +33 -0.1322543 +34 -0.1955419 +35 -0.3782471 +36 -0.6934136 +37 -0.4649034 +38 -0.2169668 +39 -0.1571467 +40 -0.09732647 +41 -0.04021187 +42 -0.02332709 +43 -0.006442299 +44 6.720106e-06 +45 0.002686776 +46 0.005366832 +47 0.003092653 +48 0.001819308 +49 0.0005459621 +50 -0.0006744616 +51 -0.002081308 +52 -0.003488154 +53 -0.002780549 +54 -0.004466417 +55 -0.006152286 +56 -0.005336377 +57 -0.008256595 +58 -0.01117681 +59 -0.01032631 +Maximum potential change = 0.001251159 +Maximum charge distribution change = 0.0007068031 + +Current early stop count is: 0 + +Starting outer iteration number: 380 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.998997 +2 3.99765 +3 0 +4 3.999401 +5 3.997142 +6 0 +7 3.999829 +8 3.996223 +9 0 +10 4.001032 +11 3.994619 +12 0 +13 4.001341 +14 3.992655 +15 0 +16 4.001559 +17 3.99009 +18 0 +19 4.002545 +20 3.986139 +21 0 +22 4.004969 +23 3.979585 +24 0 +25 4.008353 +26 3.968155 +27 0 +28 4.013153 +29 3.94126 +30 0 +31 4.016319 +32 3.836432 +33 0 +34 4.008225 +35 3.06898 +36 0 +37 33.22498 +38 14.65651 +39 28.76387 +40 0 +41 14.08531 +42 28.55964 +43 0 +44 13.82224 +45 28.43661 +46 0 +47 13.78297 +48 28.4118 +49 0 +50 13.8098 +51 28.42097 +52 0 +53 13.82005 +54 28.42209 +55 0 +56 13.83466 +57 28.43208 +58 0 +59 13.84052 +60 28.44985 + +Charge difference profile (A^-1): +1 -0.0001487376 +2 0.001148417 +3 0 +4 -0.0005440639 +5 0.001643361 +6 0 +7 -0.0009803835 +8 0.002575875 +9 0 +10 -0.00217463 +11 0.004165384 +12 0 +13 -0.002492916 +14 0.00614363 +15 0 +16 -0.002702218 +17 0.008694758 +18 0 +19 -0.003696735 +20 0.01266008 +21 0 +22 -0.006111963 +23 0.01919975 +24 0 +25 -0.009504829 +26 0.03064383 +27 0 +28 -0.01429558 +29 0.05752486 +30 0 +31 -0.01747092 +32 0.1623664 +33 0 +34 -0.009368146 +35 0.9298053 +36 0 +37 -4.80241 +38 -0.8402055 +39 -0.3384849 +40 0 +41 -0.2749637 +42 -0.1370696 +43 0 +44 -0.005937156 +45 -0.01122453 +46 0 +47 0.0273765 +48 0.01076747 +49 0 +50 0.006501576 +51 0.00442205 +52 0 +53 -0.009703173 +54 0.0004797283 +55 0 +56 -0.01836306 +57 -0.006689268 +58 0 +59 -0.03017303 +60 -0.027275 + + +Inner cycle number 1: +Max det_pot = 0.006685342 + +Inner cycle number 2: +Max det_pot = 0.001482707 + +Inner cycle number 3: +Max det_pot = 0.001342669 + +Inner cycle number 4: +Max det_pot = 0.001215182 + +Inner cycle number 5: +Max det_pot = 0.001099219 + +Inner cycle number 6: +Max det_pot = 0.0009938408 + +Inner cycle number 7: +Max det_pot = 0.0008981704 + +Inner cycle number 8: +Max det_pot = 0.000811386 + +Inner cycle number 9: +Max det_pot = 0.0007327218 + +Inner cycle number 10: +Max det_pot = 0.0006614673 + +Inner cycle number 11: +Max det_pot = 0.0005969647 + +Inner cycle number 12: +Max det_pot = 0.0005386072 + +Inner cycle number 13: +Max det_pot = 0.0004858364 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008317591 +1 -0.0008011991 +2 -0.0008241947 +3 -0.0008095832 +4 -0.0006880531 +5 -0.0006516982 +6 -0.0005626624 +7 -0.0002968718 +8 -0.0001674467 +9 4.342614e-05 +10 0.0005967984 +11 0.0009232662 +12 0.001380702 +13 0.002290399 +14 0.00290136 +15 0.003727725 +16 0.005150293 +17 0.006205261 +18 0.007584567 +19 0.009794572 +20 0.01139249 +21 0.01336475 +22 0.01639618 +23 0.0179512 +24 0.01962981 +25 0.02213911 +26 0.02074157 +27 0.01845255 +28 0.01566316 +29 0.002859726 +30 -0.01313999 +31 -0.03299034 +32 -0.07956844 +33 -0.1329061 +34 -0.1963069 +35 -0.379144 +36 -0.6945381 +37 -0.4657967 +38 -0.2176443 +39 -0.157659 +40 -0.09767365 +41 -0.04039517 +42 -0.02344951 +43 -0.006503851 +44 -9.593967e-06 +45 0.00268254 +46 0.005374674 +47 0.003101591 +48 0.001827883 +49 0.0005541747 +50 -0.0006722769 +51 -0.002080698 +52 -0.003489119 +53 -0.002786281 +54 -0.004474065 +55 -0.006161848 +56 -0.005349769 +57 -0.008272017 +58 -0.01119427 +59 -0.01034683 +Maximum potential change = 0.001249618 +Maximum charge distribution change = 0.0007071665 + +Current early stop count is: 0 + +Starting outer iteration number: 381 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999 +2 3.99768 +3 0 +4 3.999404 +5 3.997178 +6 0 +7 3.999832 +8 3.996265 +9 0 +10 4.001036 +11 3.994658 +12 0 +13 4.001347 +14 3.992698 +15 0 +16 4.001568 +17 3.990144 +18 0 +19 4.00256 +20 3.986201 +21 0 +22 4.004991 +23 3.979648 +24 0 +25 4.008383 +26 3.968225 +27 0 +28 4.013185 +29 3.941329 +30 0 +31 4.01634 +32 3.836462 +33 0 +34 4.008223 +35 3.068862 +36 0 +37 33.22455 +38 14.65587 +39 28.76385 +40 0 +41 14.08558 +42 28.55985 +43 0 +44 13.82236 +45 28.43669 +46 0 +47 13.78297 +48 28.41181 +49 0 +50 13.80977 +51 28.42096 +52 0 +53 13.82002 +54 28.42208 +55 0 +56 13.83465 +57 28.43207 +58 0 +59 13.8405 +60 28.44983 + +Charge difference profile (A^-1): +1 -0.0001513439 +2 0.001118603 +3 0 +4 -0.000546928 +5 0.001606546 +6 0 +7 -0.0009838092 +8 0.002534035 +9 0 +10 -0.002178909 +11 0.004126639 +12 0 +13 -0.0024989 +14 0.006100329 +15 0 +16 -0.002711356 +17 0.008640784 +18 0 +19 -0.003711208 +20 0.01259774 +21 0 +22 -0.006134103 +23 0.01913719 +24 0 +25 -0.009534858 +26 0.0305738 +27 0 +28 -0.01432746 +29 0.05745609 +30 0 +31 -0.01749124 +32 0.1623363 +33 0 +34 -0.009365618 +35 0.929923 +36 0 +37 -4.801977 +38 -0.8395688 +39 -0.3384608 +40 0 +41 -0.2752308 +42 -0.1372789 +43 0 +44 -0.006057577 +45 -0.01130204 +46 0 +47 0.02738141 +48 0.01076007 +49 0 +50 0.006534116 +51 0.004433618 +52 0 +53 -0.009675889 +54 0.0004902525 +55 0 +56 -0.01834418 +57 -0.006680795 +58 0 +59 -0.03015234 +60 -0.02726072 + + +Inner cycle number 1: +Max det_pot = 0.006683913 + +Inner cycle number 2: +Max det_pot = 0.001480915 + +Inner cycle number 3: +Max det_pot = 0.001341036 + +Inner cycle number 4: +Max det_pot = 0.001213696 + +Inner cycle number 5: +Max det_pot = 0.001097868 + +Inner cycle number 6: +Max det_pot = 0.0009926136 + +Inner cycle number 7: +Max det_pot = 0.0008970568 + +Inner cycle number 8: +Max det_pot = 0.0008103762 + +Inner cycle number 9: +Max det_pot = 0.0007318069 + +Inner cycle number 10: +Max det_pot = 0.0006606388 + +Inner cycle number 11: +Max det_pot = 0.0005962149 + +Inner cycle number 12: +Max det_pot = 0.0005379291 + +Inner cycle number 13: +Max det_pot = 0.0004852233 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008291492 +1 -0.0007986573 +2 -0.00082139 +3 -0.0008066063 +4 -0.0006847502 +5 -0.0006477643 +6 -0.0005582308 +7 -0.0002917495 +8 -0.0001613525 +9 5.036931e-05 +10 0.0006049545 +11 0.0009330911 +12 0.001392142 +13 0.002303962 +14 0.00291751 +15 0.003746293 +16 0.005171751 +17 0.006229491 +18 0.007610778 +19 0.009822611 +20 0.01142019 +21 0.01338962 +22 0.01641607 +23 0.01795943 +24 0.01962074 +25 0.02210682 +26 0.02067219 +27 0.01833676 +28 0.01549151 +29 0.00261293 +30 -0.01347199 +31 -0.03341568 +32 -0.08010488 +33 -0.1335579 +34 -0.1970719 +35 -0.3800404 +36 -0.6956612 +37 -0.4666895 +38 -0.2183219 +39 -0.1581715 +40 -0.09802115 +41 -0.04057886 +42 -0.02357224 +43 -0.006565631 +44 -2.6038e-05 +45 0.002678214 +46 0.005382465 +47 0.00311052 +48 0.001836459 +49 0.0005623978 +50 -0.0006700741 +51 -0.002080071 +52 -0.003490069 +53 -0.002792 +54 -0.004481699 +55 -0.006171397 +56 -0.005363151 +57 -0.008287425 +58 -0.0112117 +59 -0.01036732 +Maximum potential change = 0.001248082 +Maximum charge distribution change = 0.0007075096 + +Current early stop count is: 0 + +Starting outer iteration number: 382 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999002 +2 3.997713 +3 0 +4 3.999407 +5 3.99722 +6 0 +7 3.999836 +8 3.996312 +9 0 +10 4.001041 +11 3.994702 +12 0 +13 4.001353 +14 3.992747 +15 0 +16 4.001578 +17 3.990205 +18 0 +19 4.002574 +20 3.986271 +21 0 +22 4.005014 +23 3.979717 +24 0 +25 4.008413 +26 3.968303 +27 0 +28 4.013217 +29 3.941407 +30 0 +31 4.01636 +32 3.836503 +33 0 +34 4.008221 +35 3.068754 +36 0 +37 33.22412 +38 14.65524 +39 28.76383 +40 0 +41 14.08584 +42 28.56006 +43 0 +44 13.82248 +45 28.43677 +46 0 +47 13.78296 +48 28.41182 +49 0 +50 13.80974 +51 28.42094 +52 0 +53 13.82 +54 28.42207 +55 0 +56 13.83463 +57 28.43206 +58 0 +59 13.84048 +60 28.44982 + +Charge difference profile (A^-1): +1 -0.0001540717 +2 0.001085219 +3 0 +4 -0.0005499549 +5 0.001565216 +6 0 +7 -0.0009874169 +8 0.002486972 +9 0 +10 -0.002183375 +11 0.004083177 +12 0 +13 -0.002505083 +14 0.006051794 +15 0 +16 -0.00272072 +17 0.008580265 +18 0 +19 -0.003725928 +20 0.01252808 +21 0 +22 -0.00615648 +23 0.0190679 +24 0 +25 -0.009565098 +26 0.03049608 +27 0 +28 -0.01435955 +29 0.05737798 +30 0 +31 -0.01751179 +32 0.1622958 +33 0 +34 -0.009363405 +35 0.930031 +36 0 +37 -4.80155 +38 -0.8389348 +39 -0.3384368 +40 0 +41 -0.2754974 +42 -0.1374881 +43 0 +44 -0.006177992 +45 -0.01137951 +46 0 +47 0.02738629 +48 0.01075248 +49 0 +50 0.006566122 +51 0.004444871 +52 0 +53 -0.009649235 +54 0.0005005731 +55 0 +56 -0.01832606 +57 -0.006672671 +58 0 +59 -0.03013128 +60 -0.02724633 + + +Inner cycle number 1: +Max det_pot = 0.006682805 + +Inner cycle number 2: +Max det_pot = 0.001479132 + +Inner cycle number 3: +Max det_pot = 0.001339411 + +Inner cycle number 4: +Max det_pot = 0.001212218 + +Inner cycle number 5: +Max det_pot = 0.001096523 + +Inner cycle number 6: +Max det_pot = 0.0009913926 + +Inner cycle number 7: +Max det_pot = 0.0008959488 + +Inner cycle number 8: +Max det_pot = 0.0008093716 + +Inner cycle number 9: +Max det_pot = 0.0007308966 + +Inner cycle number 10: +Max det_pot = 0.0006598145 + +Inner cycle number 11: +Max det_pot = 0.000595469 + +Inner cycle number 12: +Max det_pot = 0.0005372544 + +Inner cycle number 13: +Max det_pot = 0.0004846134 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008265772 +1 -0.0007962338 +2 -0.0008186036 +3 -0.0008036497 +4 -0.0006815964 +5 -0.0006438543 +6 -0.0005538227 +7 -0.0002867995 +8 -0.000155283 +9 5.729437e-05 +10 0.0006129592 +11 0.000942897 +12 0.001403562 +13 0.002317354 +14 0.00293363 +15 0.003764816 +16 0.005192966 +17 0.006253639 +18 0.007636873 +19 0.009850287 +20 0.01144767 +21 0.01341421 +22 0.01643542 +23 0.01796721 +24 0.01961113 +25 0.02207364 +26 0.02060208 +27 0.0182202 +28 0.01531875 +29 0.00236535 +30 -0.01380464 +31 -0.03384192 +32 -0.08064166 +33 -0.1342096 +34 -0.1978368 +35 -0.3809363 +36 -0.696783 +37 -0.4675816 +38 -0.2189996 +39 -0.1586843 +40 -0.09836898 +41 -0.04076292 +42 -0.02369528 +43 -0.00662764 +44 -4.26121e-05 +45 0.002673797 +46 0.005390205 +47 0.00311944 +48 0.001845035 +49 0.0005706308 +50 -0.0006678535 +51 -0.002079428 +52 -0.003491002 +53 -0.002797706 +54 -0.00448932 +55 -0.006180934 +56 -0.005376524 +57 -0.008302818 +58 -0.01122911 +59 -0.01038778 +Maximum potential change = 0.001246554 +Maximum charge distribution change = 0.0007044602 + +Current early stop count is: 0 + +Starting outer iteration number: 383 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999005 +2 3.997749 +3 0 +4 3.99941 +5 3.997264 +6 0 +7 3.99984 +8 3.996362 +9 0 +10 4.001045 +11 3.994748 +12 0 +13 4.00136 +14 3.992799 +15 0 +16 4.001587 +17 3.990269 +18 0 +19 4.002589 +20 3.986345 +21 0 +22 4.005036 +23 3.979791 +24 0 +25 4.008444 +26 3.968385 +27 0 +28 4.013249 +29 3.941491 +30 0 +31 4.016381 +32 3.836551 +33 0 +34 4.008219 +35 3.068652 +36 0 +37 33.22369 +38 14.6546 +39 28.7638 +40 0 +41 14.08611 +42 28.56027 +43 0 +44 13.8226 +45 28.43685 +46 0 +47 13.78296 +48 28.41183 +49 0 +50 13.8097 +51 28.42093 +52 0 +53 13.81997 +54 28.42206 +55 0 +56 13.83461 +57 28.43205 +58 0 +59 13.84046 +60 28.4498 + +Charge difference profile (A^-1): +1 -0.000156905 +2 0.001049631 +3 0 +4 -0.0005531266 +5 0.001521061 +6 0 +7 -0.000991187 +8 0.002436601 +9 0 +10 -0.002188011 +11 0.004036772 +12 0 +13 -0.002511447 +14 0.005999956 +15 0 +16 -0.002730289 +17 0.008515501 +18 0 +19 -0.003740871 +20 0.01245368 +21 0 +22 -0.00617907 +23 0.01899432 +24 0 +25 -0.009595524 +26 0.03041343 +27 0 +28 -0.01439181 +29 0.05729357 +30 0 +31 -0.01753254 +32 0.1622481 +33 0 +34 -0.009361476 +35 0.9301325 +36 0 +37 -4.801118 +38 -0.8382998 +39 -0.3384111 +40 0 +41 -0.2757626 +42 -0.1376965 +43 0 +44 -0.006298238 +45 -0.01145696 +46 0 +47 0.02739065 +48 0.01074479 +49 0 +50 0.00659791 +51 0.004456232 +52 0 +53 -0.009622068 +54 0.0005108304 +55 0 +56 -0.0183084 +57 -0.006664852 +58 0 +59 -0.03011067 +60 -0.02723203 + + +Inner cycle number 1: +Max det_pot = 0.00668199 + +Inner cycle number 2: +Max det_pot = 0.001477352 + +Inner cycle number 3: +Max det_pot = 0.001337789 + +Inner cycle number 4: +Max det_pot = 0.001210741 + +Inner cycle number 5: +Max det_pot = 0.001095181 + +Inner cycle number 6: +Max det_pot = 0.0009901737 + +Inner cycle number 7: +Max det_pot = 0.0008948427 + +Inner cycle number 8: +Max det_pot = 0.0008083686 + +Inner cycle number 9: +Max det_pot = 0.0007299879 + +Inner cycle number 10: +Max det_pot = 0.0006589917 + +Inner cycle number 11: +Max det_pot = 0.0005947244 + +Inner cycle number 12: +Max det_pot = 0.0005365809 + +Inner cycle number 13: +Max det_pot = 0.0004840046 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008240518 +1 -0.0007939309 +2 -0.0008158425 +3 -0.0008007213 +4 -0.0006785933 +5 -0.0006399768 +6 -0.0005494472 +7 -0.0002820235 +8 -0.0001492479 +9 6.419266e-05 +10 0.0006208109 +11 0.0009526746 +12 0.001414952 +13 0.002330573 +14 0.002949708 +15 0.003783283 +16 0.005213935 +17 0.006277691 +18 0.007662838 +19 0.009877595 +20 0.01147493 +21 0.01343852 +22 0.01645421 +23 0.01797454 +24 0.01960095 +25 0.02203959 +26 0.02053124 +27 0.01810285 +28 0.01514489 +29 0.002116975 +30 -0.01413796 +31 -0.03426904 +32 -0.08117878 +33 -0.1348612 +34 -0.1986018 +35 -0.3818317 +36 -0.6979033 +37 -0.468473 +38 -0.2196775 +39 -0.1591973 +40 -0.09871714 +41 -0.04094737 +42 -0.02381862 +43 -0.006689877 +44 -5.931642e-05 +45 0.002669289 +46 0.005397894 +47 0.003128352 +48 0.001853613 +49 0.0005788733 +50 -0.0006656149 +51 -0.002078766 +52 -0.003491918 +53 -0.002803398 +54 -0.004496929 +55 -0.006190459 +56 -0.005389888 +57 -0.008318196 +58 -0.0112465 +59 -0.01040822 +Maximum potential change = 0.001245028 +Maximum charge distribution change = 0.0007055271 + +Current early stop count is: 0 + +Starting outer iteration number: 384 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999008 +2 3.997784 +3 0 +4 3.999414 +5 3.997308 +6 0 +7 3.999843 +8 3.996412 +9 0 +10 4.00105 +11 3.994794 +12 0 +13 4.001366 +14 3.99285 +15 0 +16 4.001597 +17 3.990334 +18 0 +19 4.002604 +20 3.98642 +21 0 +22 4.005059 +23 3.979864 +24 0 +25 4.008474 +26 3.968468 +27 0 +28 4.013281 +29 3.941576 +30 0 +31 4.016402 +32 3.836599 +33 0 +34 4.008217 +35 3.068552 +36 0 +37 33.22326 +38 14.65397 +39 28.76377 +40 0 +41 14.08637 +42 28.56047 +43 0 +44 13.82272 +45 28.43692 +46 0 +47 13.78295 +48 28.41183 +49 0 +50 13.80967 +51 28.42092 +52 0 +53 13.81994 +54 28.42205 +55 0 +56 13.83459 +57 28.43205 +58 0 +59 13.84044 +60 28.44979 + +Charge difference profile (A^-1): +1 -0.0001598389 +2 0.001014275 +3 0 +4 -0.0005564357 +5 0.001477074 +6 0 +7 -0.0009951094 +8 0.002386297 +9 0 +10 -0.002192809 +11 0.003990506 +12 0 +13 -0.002517981 +14 0.005948195 +15 0 +16 -0.002740049 +17 0.008450588 +18 0 +19 -0.003756022 +20 0.01237903 +21 0 +22 -0.006201859 +23 0.01892061 +24 0 +25 -0.00962612 +26 0.03033054 +27 0 +28 -0.01442421 +29 0.0572084 +30 0 +31 -0.01755347 +32 0.1621993 +33 0 +34 -0.009359803 +35 0.9302329 +36 0 +37 -4.800693 +38 -0.8376682 +39 -0.338386 +40 0 +41 -0.2760274 +42 -0.1379047 +43 0 +44 -0.006418349 +45 -0.01153439 +46 0 +47 0.02739519 +48 0.01073712 +49 0 +50 0.006630237 +51 0.00446783 +52 0 +53 -0.009595268 +54 0.0005209533 +55 0 +56 -0.01829122 +57 -0.006657155 +58 0 +59 -0.03009052 +60 -0.02721799 + + +Inner cycle number 1: +Max det_pot = 0.006681425 + +Inner cycle number 2: +Max det_pot = 0.00147558 + +Inner cycle number 3: +Max det_pot = 0.001336174 + +Inner cycle number 4: +Max det_pot = 0.001209272 + +Inner cycle number 5: +Max det_pot = 0.001093846 + +Inner cycle number 6: +Max det_pot = 0.0009889609 + +Inner cycle number 7: +Max det_pot = 0.0008937422 + +Inner cycle number 8: +Max det_pot = 0.0008073707 + +Inner cycle number 9: +Max det_pot = 0.0007290837 + +Inner cycle number 10: +Max det_pot = 0.000658173 + +Inner cycle number 11: +Max det_pot = 0.0005939835 + +Inner cycle number 12: +Max det_pot = 0.0005359108 + +Inner cycle number 13: +Max det_pot = 0.0004833988 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008215797 +1 -0.000791741 +2 -0.0008131128 +3 -0.0007978273 +4 -0.0006757309 +5 -0.0006361388 +6 -0.0005451119 +7 -0.0002774103 +8 -0.0001432548 +9 7.105686e-05 +10 0.0006285198 +11 0.0009624165 +12 0.001426305 +13 0.002343629 +14 0.002965737 +15 0.003801685 +16 0.005234672 +17 0.006301637 +18 0.007688664 +19 0.009904549 +20 0.01150194 +21 0.01346252 +22 0.01647246 +23 0.01798139 +24 0.0195902 +25 0.02200467 +26 0.02045964 +27 0.0179847 +28 0.01496995 +29 0.001867793 +30 -0.01447195 +31 -0.03469702 +32 -0.08171626 +33 -0.1355128 +34 -0.1993667 +35 -0.3827266 +36 -0.6990223 +37 -0.4693638 +38 -0.2203554 +39 -0.1597105 +40 -0.09906561 +41 -0.0411322 +42 -0.02394227 +43 -0.006752342 +44 -7.615107e-05 +45 0.00266469 +46 0.005405531 +47 0.003137256 +48 0.001862191 +49 0.0005871262 +50 -0.0006633584 +51 -0.002078088 +52 -0.003492818 +53 -0.002809078 +54 -0.004504526 +55 -0.006199974 +56 -0.005403242 +57 -0.00833356 +58 -0.01126388 +59 -0.01042864 +Maximum potential change = 0.001243509 +Maximum charge distribution change = 0.0007017176 + +Current early stop count is: 0 + +Starting outer iteration number: 385 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999011 +2 3.997816 +3 0 +4 3.999417 +5 3.997347 +6 0 +7 3.999848 +8 3.996458 +9 0 +10 4.001055 +11 3.994836 +12 0 +13 4.001373 +14 3.992897 +15 0 +16 4.001607 +17 3.990394 +18 0 +19 4.00262 +20 3.986488 +21 0 +22 4.005082 +23 3.979932 +24 0 +25 4.008505 +26 3.968545 +27 0 +28 4.013314 +29 3.941654 +30 0 +31 4.016423 +32 3.836641 +33 0 +34 4.008215 +35 3.068445 +36 0 +37 33.22284 +38 14.65334 +39 28.76375 +40 0 +41 14.08664 +42 28.56068 +43 0 +44 13.82284 +45 28.437 +46 0 +47 13.78295 +48 28.41184 +49 0 +50 13.80964 +51 28.42091 +52 0 +53 13.81992 +54 28.42204 +55 0 +56 13.83457 +57 28.43204 +58 0 +59 13.84042 +60 28.44977 + +Charge difference profile (A^-1): +1 -0.0001628691 +2 0.0009826057 +3 0 +4 -0.0005598678 +5 0.001437485 +6 0 +7 -0.0009991637 +8 0.002340825 +9 0 +10 -0.00219775 +11 0.003948704 +12 0 +13 -0.002524665 +14 0.005901267 +15 0 +16 -0.002749968 +17 0.008391335 +18 0 +19 -0.003771342 +20 0.0123105 +21 0 +22 -0.006224813 +23 0.01885263 +24 0 +25 -0.009656843 +26 0.03025393 +27 0 +28 -0.0144567 +29 0.0571304 +30 0 +31 -0.01757449 +32 0.1621581 +33 0 +34 -0.009358326 +35 0.9303402 +36 0 +37 -4.800269 +38 -0.8370381 +39 -0.3383604 +40 0 +41 -0.2762911 +42 -0.1381124 +43 0 +44 -0.006538457 +45 -0.01161193 +46 0 +47 0.02739973 +48 0.0107296 +49 0 +50 0.006663304 +51 0.00447987 +52 0 +53 -0.009568058 +54 0.0005312089 +55 0 +56 -0.0182733 +57 -0.00664914 +58 0 +59 -0.03007022 +60 -0.02720403 + + +Inner cycle number 1: +Max det_pot = 0.006681047 + +Inner cycle number 2: +Max det_pot = 0.001473814 + +Inner cycle number 3: +Max det_pot = 0.001334566 + +Inner cycle number 4: +Max det_pot = 0.001207808 + +Inner cycle number 5: +Max det_pot = 0.001092515 + +Inner cycle number 6: +Max det_pot = 0.0009877522 + +Inner cycle number 7: +Max det_pot = 0.0008926454 + +Inner cycle number 8: +Max det_pot = 0.0008063762 + +Inner cycle number 9: +Max det_pot = 0.0007281826 + +Inner cycle number 10: +Max det_pot = 0.0006573571 + +Inner cycle number 11: +Max det_pot = 0.0005932452 + +Inner cycle number 12: +Max det_pot = 0.000535243 + +Inner cycle number 13: +Max det_pot = 0.0004827951 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008191642 +1 -0.0007896439 +2 -0.0008104182 +3 -0.0007949718 +4 -0.0006729837 +5 -0.0006323447 +6 -0.0005408217 +7 -0.0002729315 +8 -0.0001373085 +9 7.7882e-05 +10 0.000636112 +11 0.000972118 +12 0.001437614 +13 0.002356551 +14 0.002981709 +15 0.003820015 +16 0.005255208 +17 0.006325469 +18 0.007714342 +19 0.009931186 +20 0.01152871 +21 0.01348621 +22 0.01649021 +23 0.01798776 +24 0.01957888 +25 0.02196894 +26 0.02038729 +27 0.01786574 +28 0.01479398 +29 0.001617798 +30 -0.01480664 +31 -0.0351258 +32 -0.0822541 +33 -0.1361644 +34 -0.2001316 +35 -0.3836209 +36 -0.70014 +37 -0.4702539 +38 -0.2210334 +39 -0.1602239 +40 -0.09941441 +41 -0.04131741 +42 -0.02406622 +43 -0.006815034 +44 -9.311628e-05 +45 0.00266 +46 0.005413116 +47 0.00314615 +48 0.00187077 +49 0.0005953904 +50 -0.0006610835 +51 -0.002077392 +52 -0.003493701 +53 -0.002814743 +54 -0.00451211 +55 -0.006209476 +56 -0.005416587 +57 -0.008348909 +58 -0.01128123 +59 -0.01044904 +Maximum potential change = 0.001241996 +Maximum charge distribution change = 0.000700135 + +Current early stop count is: 0 + +Starting outer iteration number: 386 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999014 +2 3.99784 +3 0 +4 3.99942 +5 3.997378 +6 0 +7 3.999852 +8 3.996493 +9 0 +10 4.00106 +11 3.994869 +12 0 +13 4.00138 +14 3.992934 +15 0 +16 4.001617 +17 3.990441 +18 0 +19 4.002635 +20 3.986543 +21 0 +22 4.005105 +23 3.979988 +24 0 +25 4.008536 +26 3.968608 +27 0 +28 4.013346 +29 3.941716 +30 0 +31 4.016444 +32 3.836664 +33 0 +34 4.008214 +35 3.068322 +36 0 +37 33.22241 +38 14.65271 +39 28.76372 +40 0 +41 14.0869 +42 28.56089 +43 0 +44 13.82296 +45 28.43708 +46 0 +47 13.78294 +48 28.41185 +49 0 +50 13.8096 +51 28.4209 +52 0 +53 13.81989 +54 28.42203 +55 0 +56 13.83456 +57 28.43203 +58 0 +59 13.8404 +60 28.44976 + +Charge difference profile (A^-1): +1 -0.0001659623 +2 0.0009585107 +3 0 +4 -0.0005633735 +5 0.001407041 +6 0 +7 -0.001003292 +8 0.002305524 +9 0 +10 -0.002202782 +11 0.003916181 +12 0 +13 -0.002531438 +14 0.005864479 +15 0 +16 -0.00275997 +17 0.008344286 +18 0 +19 -0.003786748 +20 0.01225517 +21 0 +22 -0.006247854 +23 0.01879685 +24 0 +25 -0.009687605 +26 0.03019079 +27 0 +28 -0.01448917 +29 0.05706866 +30 0 +31 -0.0175955 +32 0.1621346 +33 0 +34 -0.009356933 +35 0.930463 +36 0 +37 -4.799842 +38 -0.8364069 +39 -0.3383331 +40 0 +41 -0.2765542 +42 -0.1383199 +43 0 +44 -0.006659222 +45 -0.01168994 +46 0 +47 0.02740366 +48 0.01072196 +49 0 +50 0.006696566 +51 0.004491957 +52 0 +53 -0.009540585 +54 0.0005418138 +55 0 +56 -0.01825433 +57 -0.006640495 +58 0 +59 -0.0300496 +60 -0.02719 + + +Inner cycle number 1: +Max det_pot = 0.006680772 + +Inner cycle number 2: +Max det_pot = 0.001472052 + +Inner cycle number 3: +Max det_pot = 0.00133296 + +Inner cycle number 4: +Max det_pot = 0.001206347 + +Inner cycle number 5: +Max det_pot = 0.001091187 + +Inner cycle number 6: +Max det_pot = 0.0009865457 + +Inner cycle number 7: +Max det_pot = 0.0008915506 + +Inner cycle number 8: +Max det_pot = 0.0008053836 + +Inner cycle number 9: +Max det_pot = 0.0007272833 + +Inner cycle number 10: +Max det_pot = 0.0006565428 + +Inner cycle number 11: +Max det_pot = 0.0005925083 + +Inner cycle number 12: +Max det_pot = 0.0005345765 + +Inner cycle number 13: +Max det_pot = 0.0004821926 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008168044 +1 -0.0007876061 +2 -0.0008077593 +3 -0.0007921559 +4 -0.0006703098 +5 -0.0006285952 +6 -0.0005365778 +7 -0.0002685398 +8 -0.0001314098 +9 8.466652e-05 +10 0.00064363 +11 0.0009817779 +12 0.00144888 +13 0.002369386 +14 0.002997624 +15 0.003838271 +16 0.005275602 +17 0.006349185 +18 0.007739869 +19 0.009957567 +20 0.01155523 +21 0.01350959 +22 0.01650751 +23 0.01799364 +24 0.01956696 +25 0.02193245 +26 0.02031418 +27 0.01774596 +28 0.01461707 +29 0.00136699 +30 -0.01514203 +31 -0.03555529 +32 -0.0827923 +33 -0.1368159 +34 -0.2008963 +35 -0.3845146 +36 -0.7012563 +37 -0.4711435 +38 -0.2217116 +39 -0.1607375 +40 -0.09976352 +41 -0.04150301 +42 -0.02419048 +43 -0.006877955 +44 -0.0001102125 +45 0.002655219 +46 0.00542065 +47 0.003155036 +48 0.001879351 +49 0.000603666 +50 -0.0006587903 +51 -0.002076679 +52 -0.003494567 +53 -0.002820395 +54 -0.00451968 +55 -0.006218965 +56 -0.005429922 +57 -0.008364244 +58 -0.01129857 +59 -0.01046941 +Maximum potential change = 0.001240486 +Maximum charge distribution change = 0.0007014156 + +Current early stop count is: 0 + +Starting outer iteration number: 387 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999017 +2 3.997854 +3 0 +4 3.999424 +5 3.997396 +6 0 +7 3.999856 +8 3.996514 +9 0 +10 4.001065 +11 3.994889 +12 0 +13 4.001387 +14 3.992957 +15 0 +16 4.001627 +17 3.990471 +18 0 +19 4.00265 +20 3.986581 +21 0 +22 4.005128 +23 3.980027 +24 0 +25 4.008567 +26 3.968653 +27 0 +28 4.013379 +29 3.941756 +30 0 +31 4.016465 +32 3.836664 +33 0 +34 4.008213 +35 3.068178 +36 0 +37 33.22198 +38 14.65207 +39 28.76369 +40 0 +41 14.08716 +42 28.5611 +43 0 +44 13.82308 +45 28.43716 +46 0 +47 13.78294 +48 28.41186 +49 0 +50 13.80957 +51 28.42089 +52 0 +53 13.81986 +54 28.42202 +55 0 +56 13.83454 +57 28.43202 +58 0 +59 13.84038 +60 28.44975 + +Charge difference profile (A^-1): +1 -0.0001690504 +2 0.0009448338 +3 0 +4 -0.0005668683 +5 0.001389132 +6 0 +7 -0.001007402 +8 0.002284137 +9 0 +10 -0.002207814 +11 0.003896351 +12 0 +13 -0.002538205 +14 0.005841555 +15 0 +16 -0.002769949 +17 0.008313913 +18 0 +19 -0.003802125 +20 0.01221786 +21 0 +22 -0.006270869 +23 0.01875769 +24 0 +25 -0.009718287 +26 0.0301459 +27 0 +28 -0.0145215 +29 0.05702901 +30 0 +31 -0.01761635 +32 0.162135 +33 0 +34 -0.009355486 +35 0.9306069 +36 0 +37 -4.799411 +38 -0.8357722 +39 -0.3383034 +40 0 +41 -0.2768162 +42 -0.1385269 +43 0 +44 -0.006779947 +45 -0.01176812 +46 0 +47 0.0274073 +48 0.01071418 +49 0 +50 0.006728917 +51 0.004503648 +52 0 +53 -0.009513146 +54 0.0005525617 +55 0 +56 -0.01823477 +57 -0.006631595 +58 0 +59 -0.03002849 +60 -0.02717562 + + +Inner cycle number 1: +Max det_pot = 0.006680515 + +Inner cycle number 2: +Max det_pot = 0.001470291 + +Inner cycle number 3: +Max det_pot = 0.001331356 + +Inner cycle number 4: +Max det_pot = 0.001204887 + +Inner cycle number 5: +Max det_pot = 0.001089859 + +Inner cycle number 6: +Max det_pot = 0.0009853404 + +Inner cycle number 7: +Max det_pot = 0.0008904569 + +Inner cycle number 8: +Max det_pot = 0.000804392 + +Inner cycle number 9: +Max det_pot = 0.0007263848 + +Inner cycle number 10: +Max det_pot = 0.0006557292 + +Inner cycle number 11: +Max det_pot = 0.0005917721 + +Inner cycle number 12: +Max det_pot = 0.0005339107 + +Inner cycle number 13: +Max det_pot = 0.0004815906 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008144944 +1 -0.0007855854 +2 -0.0008051338 +3 -0.000789377 +4 -0.0006676579 +5 -0.0006248873 +6 -0.0005323776 +7 -0.0002641781 +8 -0.0001255551 +9 9.141259e-05 +10 0.0006511259 +11 0.0009913991 +12 0.001460104 +13 0.00238219 +14 0.003013485 +15 0.003856457 +16 0.005295921 +17 0.006372787 +18 0.007765249 +19 0.009983767 +20 0.01158151 +21 0.01353266 +22 0.01652443 +23 0.01799905 +24 0.01955447 +25 0.02189528 +26 0.0202403 +27 0.01762538 +28 0.0144393 +29 0.001115376 +30 -0.01547811 +31 -0.03598538 +32 -0.08333084 +33 -0.1374675 +34 -0.2016607 +35 -0.3854076 +36 -0.7023712 +37 -0.4720323 +38 -0.2223898 +39 -0.1612514 +40 -0.100113 +41 -0.04168898 +42 -0.02431504 +43 -0.006941104 +44 -0.00012744 +45 0.002650346 +46 0.005428131 +47 0.003163914 +48 0.001887933 +49 0.0006119517 +50 -0.0006564791 +51 -0.002075948 +52 -0.003495416 +53 -0.002826034 +54 -0.004527237 +55 -0.00622844 +56 -0.005443247 +57 -0.008379563 +58 -0.01131588 +59 -0.01048975 +Maximum potential change = 0.001238977 +Maximum charge distribution change = 0.000705182 + +Current early stop count is: 0 + +Starting outer iteration number: 388 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99902 +2 3.997857 +3 0 +4 3.999427 +5 3.997401 +6 0 +7 3.99986 +8 3.996523 +9 0 +10 4.00107 +11 3.994896 +12 0 +13 4.001393 +14 3.992967 +15 0 +16 4.001637 +17 3.990486 +18 0 +19 4.002666 +20 3.986601 +21 0 +22 4.005151 +23 3.980051 +24 0 +25 4.008597 +26 3.968681 +27 0 +28 4.013411 +29 3.941776 +30 0 +31 4.016485 +32 3.836642 +33 0 +34 4.008211 +35 3.068015 +36 0 +37 33.22155 +38 14.65144 +39 28.76366 +40 0 +41 14.08742 +42 28.5613 +43 0 +44 13.8232 +45 28.43723 +46 0 +47 13.78294 +48 28.41186 +49 0 +50 13.80954 +51 28.42087 +52 0 +53 13.81983 +54 28.42201 +55 0 +56 13.83452 +57 28.43201 +58 0 +59 13.84036 +60 28.44973 + +Charge difference profile (A^-1): +1 -0.0001720687 +2 0.0009415437 +3 0 +4 -0.0005702793 +5 0.001383473 +6 0 +7 -0.001011418 +8 0.002276107 +9 0 +10 -0.002212767 +11 0.003888832 +12 0 +13 -0.002544888 +14 0.005831956 +15 0 +16 -0.00277983 +17 0.008299155 +18 0 +19 -0.003817395 +20 0.0121972 +21 0 +22 -0.006293776 +23 0.01873403 +24 0 +25 -0.00974881 +26 0.03011768 +27 0 +28 -0.01455359 +29 0.05700885 +30 0 +31 -0.01763696 +32 0.1621561 +33 0 +34 -0.0093539 +35 0.9307697 +36 0 +37 -4.798977 +38 -0.8351358 +39 -0.3382717 +40 0 +41 -0.2770775 +42 -0.1387335 +43 0 +44 -0.006900257 +45 -0.01184621 +46 0 +47 0.02741088 +48 0.01070622 +49 0 +50 0.00676081 +51 0.004514909 +52 0 +53 -0.00948611 +54 0.0005632293 +55 0 +56 -0.01821597 +57 -0.006623056 +58 0 +59 -0.03000801 +60 -0.02716124 + + +Inner cycle number 1: +Max det_pot = 0.006680214 + +Inner cycle number 2: +Max det_pot = 0.001468533 + +Inner cycle number 3: +Max det_pot = 0.001329754 + +Inner cycle number 4: +Max det_pot = 0.00120343 + +Inner cycle number 5: +Max det_pot = 0.001088534 + +Inner cycle number 6: +Max det_pot = 0.000984137 + +Inner cycle number 7: +Max det_pot = 0.0008893649 + +Inner cycle number 8: +Max det_pot = 0.0008034019 + +Inner cycle number 9: +Max det_pot = 0.0007254877 + +Inner cycle number 10: +Max det_pot = 0.000654917 + +Inner cycle number 11: +Max det_pot = 0.000591037 + +Inner cycle number 12: +Max det_pot = 0.0005332459 + +Inner cycle number 13: +Max det_pot = 0.0004809897 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008122249 +1 -0.0007835438 +2 -0.000802537 +3 -0.0007866298 +4 -0.0006649826 +5 -0.0006212152 +6 -0.0005282156 +7 -0.0002597963 +8 -0.0001197384 +9 9.812507e-05 +10 0.0006586454 +11 0.001000987 +12 0.001471291 +13 0.002395013 +14 0.003029296 +15 0.003874578 +16 0.005316224 +17 0.006396282 +18 0.007790486 +19 0.01000985 +20 0.01160754 +21 0.01355543 +22 0.01654102 +23 0.01800397 +24 0.01954141 +25 0.02185749 +26 0.02016569 +27 0.017504 +28 0.01426076 +29 0.0008629668 +30 -0.01581487 +31 -0.03641599 +32 -0.08386973 +33 -0.138119 +34 -0.2024246 +35 -0.3862999 +36 -0.7034848 +37 -0.4729206 +38 -0.2230681 +39 -0.1617654 +40 -0.1004627 +41 -0.04187533 +42 -0.02443991 +43 -0.007004481 +44 -0.0001447987 +45 0.00264538 +46 0.00543556 +47 0.003172781 +48 0.001896514 +49 0.0006202471 +50 -0.0006541502 +51 -0.0020752 +52 -0.003496249 +53 -0.002831659 +54 -0.00453478 +55 -0.006237902 +56 -0.005456563 +57 -0.008394868 +58 -0.01133317 +59 -0.01051008 +Maximum potential change = 0.00123747 +Maximum charge distribution change = 0.000707145 + +Current early stop count is: 0 + +Starting outer iteration number: 389 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999023 +2 3.997854 +3 0 +4 3.999431 +5 3.997401 +6 0 +7 3.999864 +8 3.996524 +9 0 +10 4.001075 +11 3.994897 +12 0 +13 4.0014 +14 3.99297 +15 0 +16 4.001647 +17 3.990494 +18 0 +19 4.002681 +20 3.986616 +21 0 +22 4.005174 +23 3.980069 +24 0 +25 4.008628 +26 3.968704 +27 0 +28 4.013443 +29 3.941791 +30 0 +31 4.016506 +32 3.836617 +33 0 +34 4.008209 +35 3.067848 +36 0 +37 33.22112 +38 14.6508 +39 28.76363 +40 0 +41 14.08769 +42 28.56151 +43 0 +44 13.82332 +45 28.43731 +46 0 +47 13.78293 +48 28.41187 +49 0 +50 13.80951 +51 28.42086 +52 0 +53 13.81981 +54 28.422 +55 0 +56 13.8345 +57 28.432 +58 0 +59 13.84033 +60 28.44972 + +Charge difference profile (A^-1): +1 -0.0001749975 +2 0.0009442808 +3 0 +4 -0.0005735889 +5 0.001384216 +6 0 +7 -0.001015329 +8 0.002274385 +9 0 +10 -0.00221762 +11 0.003887375 +12 0 +13 -0.002551473 +14 0.00582862 +15 0 +16 -0.002789612 +17 0.008290774 +18 0 +19 -0.003832565 +20 0.01218261 +21 0 +22 -0.006316572 +23 0.01871618 +24 0 +25 -0.009779181 +26 0.03009463 +27 0 +28 -0.01458549 +29 0.05699359 +30 0 +31 -0.01765737 +32 0.1621812 +33 0 +34 -0.009352198 +35 0.9309369 +36 0 +37 -4.798547 +38 -0.8345012 +39 -0.3382398 +40 0 +41 -0.2773377 +42 -0.1389396 +43 0 +44 -0.007019823 +45 -0.01192397 +46 0 +47 0.02741513 +48 0.01069857 +49 0 +50 0.006793228 +51 0.004526398 +52 0 +53 -0.009458919 +54 0.0005739691 +55 0 +56 -0.01819719 +57 -0.006614743 +58 0 +59 -0.02998738 +60 -0.02714665 + + +Inner cycle number 1: +Max det_pot = 0.006679877 + +Inner cycle number 2: +Max det_pot = 0.001466781 + +Inner cycle number 3: +Max det_pot = 0.001328158 + +Inner cycle number 4: +Max det_pot = 0.001201977 + +Inner cycle number 5: +Max det_pot = 0.001087214 + +Inner cycle number 6: +Max det_pot = 0.0009829377 + +Inner cycle number 7: +Max det_pot = 0.0008882767 + +Inner cycle number 8: +Max det_pot = 0.0008024152 + +Inner cycle number 9: +Max det_pot = 0.0007245938 + +Inner cycle number 10: +Max det_pot = 0.0006541076 + +Inner cycle number 11: +Max det_pot = 0.0005903046 + +Inner cycle number 12: +Max det_pot = 0.0005325835 + +Inner cycle number 13: +Max det_pot = 0.0004803908 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.000809987 +1 -0.0007814637 +2 -0.0007999639 +3 -0.0007839093 +4 -0.0006622656 +5 -0.0006175734 +6 -0.0005240865 +7 -0.0002553774 +8 -0.0001139538 +9 0.0001048088 +10 0.0006662051 +11 0.001010547 +12 0.001482447 +13 0.002407871 +14 0.003045063 +15 0.003892639 +16 0.005336526 +17 0.006419675 +18 0.007815586 +19 0.01003582 +20 0.01163334 +21 0.01357789 +22 0.01655731 +23 0.01800843 +24 0.01952777 +25 0.0218191 +26 0.02009033 +27 0.01738182 +28 0.01408145 +29 0.0006097718 +30 -0.01615232 +31 -0.0368471 +32 -0.08440893 +33 -0.1387705 +34 -0.2031882 +35 -0.3871914 +36 -0.704597 +37 -0.4738081 +38 -0.2237466 +39 -0.1622797 +40 -0.1008128 +41 -0.04206206 +42 -0.02456507 +43 -0.007068084 +44 -0.0001622887 +45 0.002640324 +46 0.005442937 +47 0.00318164 +48 0.001905097 +49 0.0006285529 +50 -0.0006518034 +51 -0.002074434 +52 -0.003497065 +53 -0.00283727 +54 -0.00454231 +55 -0.006247351 +56 -0.005469869 +57 -0.008410158 +58 -0.01135045 +59 -0.01053038 +Maximum potential change = 0.001235969 +Maximum charge distribution change = 0.0007051139 + +Current early stop count is: 0 + +Starting outer iteration number: 390 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999026 +2 3.997856 +3 0 +4 3.999434 +5 3.997407 +6 0 +7 3.999868 +8 3.996536 +9 0 +10 4.00108 +11 3.994908 +12 0 +13 4.001406 +14 3.992983 +15 0 +16 4.001657 +17 3.990517 +18 0 +19 4.002696 +20 3.986649 +21 0 +22 4.005196 +23 3.980103 +24 0 +25 4.008658 +26 3.968748 +27 0 +28 4.013475 +29 3.941834 +30 0 +31 4.016526 +32 3.836626 +33 0 +34 4.008208 +35 3.067709 +36 0 +37 33.22069 +38 14.65017 +39 28.7636 +40 0 +41 14.08795 +42 28.56172 +43 0 +44 13.82344 +45 28.43739 +46 0 +47 13.78293 +48 28.41188 +49 0 +50 13.80948 +51 28.42085 +52 0 +53 13.81978 +54 28.42199 +55 0 +56 13.83448 +57 28.432 +58 0 +59 13.84031 +60 28.4497 + +Charge difference profile (A^-1): +1 -0.0001778754 +2 0.0009427108 +3 0 +4 -0.0005768549 +5 0.001377668 +6 0 +7 -0.001019209 +8 0.002262617 +9 0 +10 -0.002222433 +11 0.00387735 +12 0 +13 -0.002558031 +14 0.005815128 +15 0 +16 -0.002799405 +17 0.008267654 +18 0 +19 -0.003847761 +20 0.01214989 +21 0 +22 -0.006339367 +23 0.01868193 +24 0 +25 -0.009809532 +26 0.03005037 +27 0 +28 -0.0146174 +29 0.05695075 +30 0 +31 -0.01767781 +32 0.1621731 +33 0 +34 -0.00935056 +35 0.9310764 +36 0 +37 -4.798124 +38 -0.8338727 +39 -0.3382095 +40 0 +41 -0.2775976 +42 -0.1391456 +43 0 +44 -0.007140722 +45 -0.01200241 +46 0 +47 0.02741846 +48 0.01069043 +49 0 +50 0.006825172 +51 0.004537561 +52 0 +53 -0.009432388 +54 0.0005844853 +55 0 +56 -0.01817893 +57 -0.00660664 +58 0 +59 -0.02996723 +60 -0.02713215 + + +Inner cycle number 1: +Max det_pot = 0.006679625 + +Inner cycle number 2: +Max det_pot = 0.001465038 + +Inner cycle number 3: +Max det_pot = 0.00132657 + +Inner cycle number 4: +Max det_pot = 0.001200532 + +Inner cycle number 5: +Max det_pot = 0.001085901 + +Inner cycle number 6: +Max det_pot = 0.0009817452 + +Inner cycle number 7: +Max det_pot = 0.0008871946 + +Inner cycle number 8: +Max det_pot = 0.0008014341 + +Inner cycle number 9: +Max det_pot = 0.0007237049 + +Inner cycle number 10: +Max det_pot = 0.0006533027 + +Inner cycle number 11: +Max det_pot = 0.0005895763 + +Inner cycle number 12: +Max det_pot = 0.0005319247 + +Inner cycle number 13: +Max det_pot = 0.0004797953 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008077771 +1 -0.0007793701 +2 -0.0007974131 +3 -0.0007812144 +4 -0.0006595454 +5 -0.0006139611 +6 -0.0005199903 +7 -0.0002509712 +8 -0.0001082014 +9 0.000111464 +10 0.0006737615 +11 0.001020079 +12 0.001493572 +13 0.002420714 +14 0.003060785 +15 0.003910639 +16 0.005356756 +17 0.006442963 +18 0.007840544 +19 0.01006161 +20 0.0116589 +21 0.01360006 +22 0.01657321 +23 0.01801242 +24 0.01951357 +25 0.02178001 +26 0.02001422 +27 0.01725884 +28 0.01390126 +29 0.0003557887 +30 -0.01649046 +31 -0.03727886 +32 -0.08494846 +33 -0.139422 +34 -0.2039515 +35 -0.3880823 +36 -0.7057079 +37 -0.4746951 +38 -0.2244251 +39 -0.1627941 +40 -0.1011631 +41 -0.04224917 +42 -0.02469054 +43 -0.007131916 +44 -0.0001799106 +45 0.002635175 +46 0.005450261 +47 0.00319049 +48 0.001913679 +49 0.0006368684 +50 -0.000649439 +51 -0.002073652 +52 -0.003497865 +53 -0.002842868 +54 -0.004549828 +55 -0.006256787 +56 -0.005483165 +57 -0.008425433 +58 -0.0113677 +59 -0.01055065 +Maximum potential change = 0.001234476 +Maximum charge distribution change = 0.0006983337 + +Current early stop count is: 0 + +Starting outer iteration number: 391 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999029 +2 3.99788 +3 0 +4 3.999437 +5 3.997445 +6 0 +7 3.999872 +8 3.996586 +9 0 +10 4.001085 +11 3.994952 +12 0 +13 4.001413 +14 3.993036 +15 0 +16 4.001667 +17 3.990592 +18 0 +19 4.002712 +20 3.986742 +21 0 +22 4.00522 +23 3.980193 +24 0 +25 4.008689 +26 3.96886 +27 0 +28 4.013507 +29 3.941962 +30 0 +31 4.016547 +32 3.836732 +33 0 +34 4.008207 +35 3.067654 +36 0 +37 33.22028 +38 14.64956 +39 28.76357 +40 0 +41 14.0882 +42 28.56192 +43 0 +44 13.82357 +45 28.43747 +46 0 +47 13.78293 +48 28.41189 +49 0 +50 13.80945 +51 28.42084 +52 0 +53 13.81975 +54 28.42197 +55 0 +56 13.83446 +57 28.43199 +58 0 +59 13.84029 +60 28.44969 + +Charge difference profile (A^-1): +1 -0.0001808451 +2 0.0009190005 +3 0 +4 -0.000580266 +5 0.001340073 +6 0 +7 -0.001023285 +8 0.002212318 +9 0 +10 -0.002227406 +11 0.003833282 +12 0 +13 -0.00256479 +14 0.005762862 +15 0 +16 -0.002809507 +17 0.008192907 +18 0 +19 -0.003863314 +20 0.01205662 +21 0 +22 -0.006362468 +23 0.01859229 +24 0 +25 -0.009840209 +26 0.02993853 +27 0 +28 -0.01464977 +29 0.05682331 +30 0 +31 -0.01769882 +32 0.1620665 +33 0 +34 -0.009349433 +35 0.9311311 +36 0 +37 -4.797713 +38 -0.833254 +39 -0.3381826 +40 0 +41 -0.2778567 +42 -0.1393515 +43 0 +44 -0.007264298 +45 -0.01208216 +46 0 +47 0.02742115 +48 0.0106823 +49 0 +50 0.006855826 +51 0.004548368 +52 0 +53 -0.00940468 +54 0.0005955599 +55 0 +56 -0.01816038 +57 -0.006598573 +58 0 +59 -0.02994641 +60 -0.02711717 + + +Inner cycle number 1: +Max det_pot = 0.006679761 + +Inner cycle number 2: +Max det_pot = 0.00146331 + +Inner cycle number 3: +Max det_pot = 0.001324996 + +Inner cycle number 4: +Max det_pot = 0.0011991 + +Inner cycle number 5: +Max det_pot = 0.001084598 + +Inner cycle number 6: +Max det_pot = 0.0009805624 + +Inner cycle number 7: +Max det_pot = 0.0008861213 + +Inner cycle number 8: +Max det_pot = 0.000800461 + +Inner cycle number 9: +Max det_pot = 0.0007228233 + +Inner cycle number 10: +Max det_pot = 0.0006525045 + +Inner cycle number 11: +Max det_pot = 0.000588854 + +Inner cycle number 12: +Max det_pot = 0.0005312715 + +Inner cycle number 13: +Max det_pot = 0.0004792048 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008056057 +1 -0.0007773581 +2 -0.0007948922 +3 -0.0007785547 +4 -0.0006569525 +5 -0.0006103895 +6 -0.0005159396 +7 -0.0002467382 +8 -0.0001024955 +9 0.0001180791 +10 0.0006811722 +11 0.00102957 +12 0.001504652 +13 0.00243338 +14 0.003076446 +15 0.003928559 +16 0.005376702 +17 0.006466124 +18 0.00786534 +19 0.01008695 +20 0.01168419 +21 0.01362189 +22 0.0165885 +23 0.0180159 +24 0.01949876 +25 0.02173995 +26 0.01993735 +27 0.01713504 +28 0.01371985 +29 0.0001009871 +30 -0.01682932 +31 -0.03771166 +32 -0.08548835 +33 -0.1400736 +34 -0.204715 +35 -0.3889728 +36 -0.7068174 +37 -0.4755814 +38 -0.2251037 +39 -0.1633088 +40 -0.1015138 +41 -0.04243666 +42 -0.02481632 +43 -0.007195979 +44 -0.0001976652 +45 0.002629933 +46 0.005457531 +47 0.00319933 +48 0.001922261 +49 0.0006451918 +50 -0.0006470571 +51 -0.002072852 +52 -0.003498648 +53 -0.002848452 +54 -0.004557332 +55 -0.006266211 +56 -0.005496451 +57 -0.008440694 +58 -0.01138494 +59 -0.0105709 +Maximum potential change = 0.001232995 +Maximum charge distribution change = 0.0006873409 + +Current early stop count is: 0 + +Starting outer iteration number: 392 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999033 +2 3.997934 +3 0 +4 3.999441 +5 3.997525 +6 0 +7 3.999876 +8 3.996688 +9 0 +10 4.00109 +11 3.995041 +12 0 +13 4.00142 +14 3.99314 +15 0 +16 4.001677 +17 3.990735 +18 0 +19 4.002728 +20 3.986915 +21 0 +22 4.005243 +23 3.980355 +24 0 +25 4.00872 +26 3.96906 +27 0 +28 4.01354 +29 3.942198 +30 0 +31 4.016569 +32 3.836965 +33 0 +34 4.008206 +35 3.067708 +36 0 +37 33.21989 +38 14.64895 +39 28.76355 +40 0 +41 14.08846 +42 28.56213 +43 0 +44 13.8237 +45 28.43755 +46 0 +47 13.78293 +48 28.4119 +49 0 +50 13.80942 +51 28.42083 +52 0 +53 13.81973 +54 28.42196 +55 0 +56 13.83445 +57 28.43198 +58 0 +59 13.84027 +60 28.44967 + +Charge difference profile (A^-1): +1 -0.0001841692 +2 0.0008645918 +3 0 +4 -0.0005841277 +5 0.001260349 +6 0 +7 -0.00102789 +8 0.002110465 +9 0 +10 -0.002232866 +11 0.003743432 +12 0 +13 -0.002572091 +14 0.005658746 +15 0 +16 -0.002820305 +17 0.008050018 +18 0 +19 -0.00387964 +20 0.01188405 +21 0 +22 -0.006386287 +23 0.01842999 +24 0 +25 -0.00987165 +26 0.02973884 +27 0 +28 -0.01468313 +29 0.05658675 +30 0 +31 -0.01772095 +32 0.1618335 +33 0 +34 -0.009349331 +35 0.9310767 +36 0 +37 -4.797321 +38 -0.8326501 +39 -0.338161 +40 0 +41 -0.2781158 +42 -0.1395587 +43 0 +44 -0.007395446 +45 -0.01216522 +46 0 +47 0.0274209 +48 0.01067175 +49 0 +50 0.006878828 +51 0.004556164 +52 0 +53 -0.009378591 +54 0.000605422 +55 0 +56 -0.01814536 +57 -0.006591747 +58 0 +59 -0.029926 +60 -0.02710219 + + +Inner cycle number 1: +Max det_pot = 0.006680589 + +Inner cycle number 2: +Max det_pot = 0.001461601 + +Inner cycle number 3: +Max det_pot = 0.001323439 + +Inner cycle number 4: +Max det_pot = 0.001197683 + +Inner cycle number 5: +Max det_pot = 0.00108331 + +Inner cycle number 6: +Max det_pot = 0.0009793928 + +Inner cycle number 7: +Max det_pot = 0.0008850601 + +Inner cycle number 8: +Max det_pot = 0.0007994989 + +Inner cycle number 9: +Max det_pot = 0.0007219516 + +Inner cycle number 10: +Max det_pot = 0.0006517152 + +Inner cycle number 11: +Max det_pot = 0.0005881398 + +Inner cycle number 12: +Max det_pot = 0.0005306255 + +Inner cycle number 13: +Max det_pot = 0.0004786209 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008034961 +1 -0.0007755457 +2 -0.0007924174 +3 -0.0007759499 +4 -0.0006546464 +5 -0.0006068813 +6 -0.0005119596 +7 -0.0002428718 +8 -9.686305e-05 +9 0.0001246309 +10 0.0006882646 +11 0.001038996 +12 0.001515661 +13 0.002445675 +14 0.003092017 +15 0.003946365 +16 0.005396107 +17 0.006489119 +18 0.00788993 +19 0.01011156 +20 0.01170917 +21 0.01364336 +22 0.0166029 +23 0.01801885 +24 0.01948331 +25 0.02169859 +26 0.01985965 +27 0.01701034 +28 0.0135368 +29 -0.0001546902 +30 -0.01716898 +31 -0.03814599 +32 -0.08602865 +33 -0.1407252 +34 -0.2054793 +35 -0.3898633 +36 -0.7079256 +37 -0.4764671 +38 -0.2257824 +39 -0.1638236 +40 -0.1018648 +41 -0.04262452 +42 -0.0249424 +43 -0.007260283 +44 -0.000215555 +45 0.002624595 +46 0.005464745 +47 0.003208159 +48 0.001930836 +49 0.0006535131 +50 -0.00064466 +51 -0.002072038 +52 -0.003499415 +53 -0.002854023 +54 -0.004564825 +55 -0.006275627 +56 -0.005509729 +57 -0.00845594 +58 -0.01140215 +59 -0.01059113 +Maximum potential change = 0.001231531 +Maximum charge distribution change = 0.0006710556 + +Current early stop count is: 0 + +Starting outer iteration number: 393 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999036 +2 3.997935 +3 0 +4 3.999445 +5 3.997531 +6 0 +7 3.999881 +8 3.9967 +9 0 +10 4.001096 +11 3.995052 +12 0 +13 4.001428 +14 3.993154 +15 0 +16 4.001688 +17 3.99076 +18 0 +19 4.002744 +20 3.98695 +21 0 +22 4.005267 +23 3.980391 +24 0 +25 4.008751 +26 3.969108 +27 0 +28 4.013573 +29 3.942246 +30 0 +31 4.016591 +32 3.836981 +33 0 +34 4.008206 +35 3.067575 +36 0 +37 33.21947 +38 14.64833 +39 28.76352 +40 0 +41 14.08872 +42 28.56234 +43 0 +44 13.82383 +45 28.43764 +46 0 +47 13.78293 +48 28.41191 +49 0 +50 13.80941 +51 28.42083 +52 0 +53 13.8197 +54 28.42196 +55 0 +56 13.83444 +57 28.43198 +58 0 +59 13.84026 +60 28.44966 + +Charge difference profile (A^-1): +1 -0.0001876107 +2 0.0008640706 +3 0 +4 -0.0005880217 +5 0.001254194 +6 0 +7 -0.001032449 +8 0.002098313 +9 0 +10 -0.002238395 +11 0.003733339 +12 0 +13 -0.002579399 +14 0.005644816 +15 0 +16 -0.002830922 +17 0.008025232 +18 0 +19 -0.003895728 +20 0.01184866 +21 0 +22 -0.006409973 +23 0.01839352 +24 0 +25 -0.009902813 +26 0.02969098 +27 0 +28 -0.01471582 +29 0.05653852 +30 0 +31 -0.01774226 +32 0.1618181 +33 0 +34 -0.00934879 +35 0.9312095 +36 0 +37 -4.796897 +38 -0.832025 +39 -0.3381288 +40 0 +41 -0.2783732 +42 -0.1397654 +43 0 +44 -0.007526713 +45 -0.01224803 +46 0 +47 0.02742031 +48 0.0106594 +49 0 +50 0.006895229 +51 0.004561741 +52 0 +53 -0.009354013 +54 0.0006125079 +55 0 +56 -0.01813756 +57 -0.006587408 +58 0 +59 -0.02990844 +60 -0.02709002 + + +Inner cycle number 1: +Max det_pot = 0.006681112 + +Inner cycle number 2: +Max det_pot = 0.001459874 + +Inner cycle number 3: +Max det_pot = 0.001321866 + +Inner cycle number 4: +Max det_pot = 0.001196251 + +Inner cycle number 5: +Max det_pot = 0.001082009 + +Inner cycle number 6: +Max det_pot = 0.0009782111 + +Inner cycle number 7: +Max det_pot = 0.0008839879 + +Inner cycle number 8: +Max det_pot = 0.0007985268 + +Inner cycle number 9: +Max det_pot = 0.0007210708 + +Inner cycle number 10: +Max det_pot = 0.0006509178 + +Inner cycle number 11: +Max det_pot = 0.0005874182 + +Inner cycle number 12: +Max det_pot = 0.0005299729 + +Inner cycle number 13: +Max det_pot = 0.0004780309 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0008014257 +1 -0.0007736814 +2 -0.0007899741 +3 -0.0007733844 +4 -0.0006522822 +5 -0.0006034173 +6 -0.0005080312 +7 -0.0002389503 +8 -9.128159e-05 +9 0.0001311358 +10 0.0006954129 +11 0.001048376 +12 0.001526619 +13 0.002458021 +14 0.003107521 +15 0.003964081 +16 0.00541553 +17 0.006511977 +18 0.007914343 +19 0.01013608 +20 0.01173387 +21 0.01366449 +22 0.016617 +23 0.01802129 +24 0.01946725 +25 0.02165666 +26 0.01978116 +27 0.0168848 +28 0.01335304 +29 -0.0004112087 +30 -0.01750939 +31 -0.03858077 +32 -0.08656934 +33 -0.1413769 +34 -0.206243 +35 -0.390753 +36 -0.7090325 +37 -0.4773522 +38 -0.2264612 +39 -0.1643387 +40 -0.1022162 +41 -0.04281277 +42 -0.0250688 +43 -0.007324828 +44 -0.0002335797 +45 0.00261916 +46 0.0054719 +47 0.003216975 +48 0.0019394 +49 0.0006618245 +50 -0.0006422488 +51 -0.002071209 +52 -0.00350017 +53 -0.002859582 +54 -0.004572314 +55 -0.006285045 +56 -0.005523 +57 -0.008471175 +58 -0.01141935 +59 -0.01061134 +Maximum potential change = 0.001230052 +Maximum charge distribution change = 0.0006945551 + +Current early stop count is: 0 + +Starting outer iteration number: 394 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999039 +2 3.997822 +3 0 +4 3.999448 +5 3.997382 +6 0 +7 3.999884 +8 3.996524 +9 0 +10 4.0011 +11 3.994894 +12 0 +13 4.001434 +14 3.992979 +15 0 +16 4.001697 +17 3.990537 +18 0 +19 4.002758 +20 3.986698 +21 0 +22 4.005289 +23 3.980164 +24 0 +25 4.00878 +26 3.968838 +27 0 +28 4.013603 +29 3.9419 +30 0 +31 4.016609 +32 3.83654 +33 0 +34 4.008203 +35 3.06705 +36 0 +37 33.21899 +38 14.64766 +39 28.76347 +40 0 +41 14.08898 +42 28.56254 +43 0 +44 13.82394 +45 28.43771 +46 0 +47 13.78292 +48 28.41192 +49 0 +50 13.80938 +51 28.42082 +52 0 +53 13.81968 +54 28.42195 +55 0 +56 13.83443 +57 28.43197 +58 0 +59 13.84024 +60 28.44965 + +Charge difference profile (A^-1): +1 -0.0001902219 +2 0.0009767545 +3 0 +4 -0.0005907965 +5 0.001402429 +6 0 +7 -0.001035659 +8 0.002274317 +9 0 +10 -0.002242775 +11 0.003890505 +12 0 +13 -0.0025854 +14 0.005820022 +15 0 +16 -0.002839768 +17 0.008248164 +18 0 +19 -0.003909845 +20 0.01210082 +21 0 +22 -0.006431877 +23 0.01862068 +24 0 +25 -0.00993189 +26 0.02996094 +27 0 +28 -0.01474554 +29 0.05688488 +30 0 +31 -0.01776019 +32 0.1622583 +33 0 +34 -0.009345575 +35 0.931735 +36 0 +37 -4.796419 +38 -0.8313593 +39 -0.3380776 +40 0 +41 -0.2786282 +42 -0.1399694 +43 0 +44 -0.007643397 +45 -0.0123242 +46 0 +47 0.02742537 +48 0.01064998 +49 0 +50 0.00692315 +51 0.004572225 +52 0 +53 -0.009328338 +54 0.0006202655 +55 0 +56 -0.01812676 +57 -0.006581523 +58 0 +59 -0.02989079 +60 -0.0270788 + + +Inner cycle number 1: +Max det_pot = 0.00667995 + +Inner cycle number 2: +Max det_pot = 0.00145811 + +Inner cycle number 3: +Max det_pot = 0.001320259 + +Inner cycle number 4: +Max det_pot = 0.001194789 + +Inner cycle number 5: +Max det_pot = 0.00108068 + +Inner cycle number 6: +Max det_pot = 0.0009770041 + +Inner cycle number 7: +Max det_pot = 0.0008828927 + +Inner cycle number 8: +Max det_pot = 0.0007975338 + +Inner cycle number 9: +Max det_pot = 0.0007201712 + +Inner cycle number 10: +Max det_pot = 0.0006501033 + +Inner cycle number 11: +Max det_pot = 0.0005866811 + +Inner cycle number 12: +Max det_pot = 0.0005293063 + +Inner cycle number 13: +Max det_pot = 0.0004774283 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007993143 +1 -0.000771312 +2 -0.0007875106 +3 -0.000770797 +4 -0.0006492433 +5 -0.0005999285 +6 -0.0005040801 +7 -0.0002342214 +8 -8.566974e-05 +9 0.0001376611 +10 0.0007032857 +11 0.001057784 +12 0.001537599 +13 0.002471175 +14 0.003123042 +15 0.003981804 +16 0.00543596 +17 0.006534806 +18 0.007938691 +19 0.01016167 +20 0.01175842 +21 0.01368538 +22 0.01663188 +23 0.01802333 +24 0.0194507 +25 0.02161542 +26 0.01970202 +27 0.01675857 +28 0.01317013 +29 -0.0006684134 +30 -0.01785036 +31 -0.03901415 +32 -0.08711026 +33 -0.1420285 +34 -0.2070044 +35 -0.3916406 +36 -0.7101381 +37 -0.4782366 +38 -0.2271401 +39 -0.164854 +40 -0.1025678 +41 -0.04300138 +42 -0.02519549 +43 -0.007389594 +44 -0.000251735 +45 0.002613635 +46 0.005479006 +47 0.003225781 +48 0.001947962 +49 0.0006701424 +50 -0.0006398201 +51 -0.002070365 +52 -0.003500909 +53 -0.00286513 +54 -0.004579794 +55 -0.006294459 +56 -0.005536262 +57 -0.008486398 +58 -0.01143653 +59 -0.01063152 +Maximum potential change = 0.001228541 +Maximum charge distribution change = 0.0007396081 + +Current early stop count is: 0 + +Starting outer iteration number: 395 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999041 +2 3.997707 +3 0 +4 3.99945 +5 3.997231 +6 0 +7 3.999886 +8 3.996344 +9 0 +10 4.001103 +11 3.994734 +12 0 +13 4.001439 +14 3.992799 +15 0 +16 4.001705 +17 3.990308 +18 0 +19 4.002771 +20 3.986439 +21 0 +22 4.00531 +23 3.979931 +24 0 +25 4.008808 +26 3.968561 +27 0 +28 4.013631 +29 3.941544 +30 0 +31 4.016625 +32 3.836089 +33 0 +34 4.008198 +35 3.066516 +36 0 +37 33.21851 +38 14.64699 +39 28.76341 +40 0 +41 14.08923 +42 28.56274 +43 0 +44 13.82406 +45 28.43779 +46 0 +47 13.78292 +48 28.41193 +49 0 +50 13.80934 +51 28.4208 +52 0 +53 13.81965 +54 28.42194 +55 0 +56 13.83441 +57 28.43196 +58 0 +59 13.84022 +60 28.44964 + +Charge difference profile (A^-1): +1 -0.0001922304 +2 0.001091826 +3 0 +4 -0.0005928335 +5 0.001554042 +6 0 +7 -0.001038057 +8 0.00245453 +9 0 +10 -0.002246323 +11 0.004051221 +12 0 +13 -0.002590544 +14 0.005999377 +15 0 +16 -0.002847681 +17 0.008476932 +18 0 +19 -0.003922947 +20 0.01235963 +21 0 +22 -0.006452721 +23 0.0188537 +24 0 +25 -0.009959814 +26 0.03023793 +27 0 +28 -0.01477393 +29 0.05724099 +30 0 +31 -0.0177767 +32 0.1627097 +33 0 +34 -0.009341034 +35 0.9322691 +36 0 +37 -4.795938 +38 -0.8306897 +39 -0.3380237 +40 0 +41 -0.2788824 +42 -0.1401718 +43 0 +44 -0.007754404 +45 -0.01239828 +46 0 +47 0.02743119 +48 0.01064219 +49 0 +50 0.006959768 +51 0.004585877 +52 0 +53 -0.009301742 +54 0.000629626 +55 0 +56 -0.01810967 +57 -0.006573193 +58 0 +59 -0.02987139 +60 -0.02706627 + + +Inner cycle number 1: +Max det_pot = 0.006677765 + +Inner cycle number 2: +Max det_pot = 0.001456344 + +Inner cycle number 3: +Max det_pot = 0.00131865 + +Inner cycle number 4: +Max det_pot = 0.001193325 + +Inner cycle number 5: +Max det_pot = 0.001079349 + +Inner cycle number 6: +Max det_pot = 0.0009757957 + +Inner cycle number 7: +Max det_pot = 0.0008817963 + +Inner cycle number 8: +Max det_pot = 0.0007965398 + +Inner cycle number 9: +Max det_pot = 0.0007192706 + +Inner cycle number 10: +Max det_pot = 0.0006492878 + +Inner cycle number 11: +Max det_pot = 0.0005859432 + +Inner cycle number 12: +Max det_pot = 0.000528639 + +Inner cycle number 13: +Max det_pot = 0.0004768251 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007971235 +1 -0.0007685063 +2 -0.0007850006 +3 -0.0007681569 +4 -0.0006456245 +5 -0.0005963806 +6 -0.0005000692 +7 -0.0002287994 +8 -7.998794e-05 +9 0.0001442419 +10 0.0007117803 +11 0.001067256 +12 0.00154864 +13 0.002485022 +14 0.003138621 +15 0.003999581 +16 0.005457249 +17 0.006557658 +18 0.007963026 +19 0.01018814 +20 0.01178287 +21 0.01370609 +22 0.01664735 +23 0.01802503 +24 0.01943371 +25 0.02157469 +26 0.0196223 +27 0.01663171 +28 0.01298787 +29 -0.0009262115 +30 -0.0181918 +31 -0.03944638 +32 -0.0876513 +33 -0.1426799 +34 -0.2077635 +35 -0.3925263 +36 -0.7112423 +37 -0.4791203 +38 -0.2278191 +39 -0.1653694 +40 -0.1029197 +41 -0.04319038 +42 -0.02532248 +43 -0.007454573 +44 -0.0002700201 +45 0.002608021 +46 0.005486062 +47 0.003234578 +48 0.001956527 +49 0.0006784771 +50 -0.0006373724 +51 -0.002069502 +52 -0.003501632 +53 -0.002870664 +54 -0.004587262 +55 -0.006303861 +56 -0.005549514 +57 -0.008501606 +58 -0.0114537 +59 -0.01065168 +Maximum potential change = 0.001227028 +Maximum charge distribution change = 0.0007441064 + +Current early stop count is: 0 + +Starting outer iteration number: 396 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999042 +2 3.997629 +3 0 +4 3.999452 +5 3.997131 +6 0 +7 3.999889 +8 3.996227 +9 0 +10 4.001107 +11 3.994629 +12 0 +13 4.001444 +14 3.992683 +15 0 +16 4.001713 +17 3.990162 +18 0 +19 4.002784 +20 3.986277 +21 0 +22 4.00533 +23 3.979788 +24 0 +25 4.008836 +26 3.968393 +27 0 +28 4.013659 +29 3.94132 +30 0 +31 4.016642 +32 3.835792 +33 0 +34 4.008193 +35 3.066116 +36 0 +37 33.21805 +38 14.64633 +39 28.76336 +40 0 +41 14.08948 +42 28.56294 +43 0 +44 13.82417 +45 28.43786 +46 0 +47 13.78291 +48 28.41193 +49 0 +50 13.8093 +51 28.42079 +52 0 +53 13.81962 +54 28.42193 +55 0 +56 13.83439 +57 28.43195 +58 0 +59 13.8402 +60 28.44962 + +Charge difference profile (A^-1): +1 -0.0001941138 +2 0.001169271 +3 0 +4 -0.0005947075 +5 0.001654253 +6 0 +7 -0.001040303 +8 0.002571824 +9 0 +10 -0.002249623 +11 0.004155496 +12 0 +13 -0.002595475 +14 0.006115229 +15 0 +16 -0.002855476 +17 0.008623232 +18 0 +19 -0.003935921 +20 0.01252172 +21 0 +22 -0.006473319 +23 0.01899723 +24 0 +25 -0.009987492 +26 0.0304059 +27 0 +28 -0.01480223 +29 0.05746438 +30 0 +31 -0.01779314 +32 0.1630068 +33 0 +34 -0.009336297 +35 0.9326693 +36 0 +37 -4.795477 +38 -0.8300331 +39 -0.3379749 +40 0 +41 -0.2791359 +42 -0.1403737 +43 0 +44 -0.007865707 +45 -0.01247277 +46 0 +47 0.02743709 +48 0.01063528 +49 0 +50 0.006998704 +51 0.004600434 +52 0 +53 -0.009274217 +54 0.0006398863 +55 0 +56 -0.01809018 +57 -0.006564111 +58 0 +59 -0.02985199 +60 -0.02705347 + + +Inner cycle number 1: +Max det_pot = 0.006675247 + +Inner cycle number 2: +Max det_pot = 0.001454594 + +Inner cycle number 3: +Max det_pot = 0.001317056 + +Inner cycle number 4: +Max det_pot = 0.001191875 + +Inner cycle number 5: +Max det_pot = 0.001078031 + +Inner cycle number 6: +Max det_pot = 0.000974598 + +Inner cycle number 7: +Max det_pot = 0.0008807096 + +Inner cycle number 8: +Max det_pot = 0.0007955545 + +Inner cycle number 9: +Max det_pot = 0.000718378 + +Inner cycle number 10: +Max det_pot = 0.0006484796 + +Inner cycle number 11: +Max det_pot = 0.0005852119 + +Inner cycle number 12: +Max det_pot = 0.0005279776 + +Inner cycle number 13: +Max det_pot = 0.0004762272 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.000794845 +1 -0.0007654497 +2 -0.0007824359 +3 -0.0007654558 +4 -0.0006416804 +5 -0.0005927641 +6 -0.0004959889 +7 -0.0002229951 +8 -7.422645e-05 +9 0.0001508883 +10 0.0007206182 +11 0.001076803 +12 0.001559751 +13 0.002499247 +14 0.003154269 +15 0.004017422 +16 0.005478991 +17 0.006580547 +18 0.007987361 +19 0.01021503 +20 0.01180724 +21 0.01372663 +22 0.01666299 +23 0.0180264 +24 0.01941631 +25 0.02153394 +26 0.01954201 +27 0.01650426 +28 0.01280559 +29 -0.00118457 +30 -0.01853371 +31 -0.03987826 +32 -0.08819241 +33 -0.143331 +34 -0.2085213 +35 -0.3934107 +36 -0.7123451 +37 -0.4800033 +38 -0.2284981 +39 -0.165885 +40 -0.103272 +41 -0.04337975 +42 -0.02544976 +43 -0.007519769 +44 -0.0002884355 +45 0.002602317 +46 0.005493069 +47 0.003243365 +48 0.001965098 +49 0.0006868305 +50 -0.000634905 +51 -0.002068622 +52 -0.003502339 +53 -0.002876186 +54 -0.004594717 +55 -0.006313248 +56 -0.005562757 +57 -0.0085168 +58 -0.01147084 +59 -0.01067182 +Maximum potential change = 0.001225528 +Maximum charge distribution change = 0.0007294999 + +Current early stop count is: 0 + +Starting outer iteration number: 397 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999044 +2 3.997603 +3 0 +4 3.999454 +5 3.997107 +6 0 +7 3.999891 +8 3.996212 +9 0 +10 4.00111 +11 3.994622 +12 0 +13 4.001449 +14 3.992674 +15 0 +16 4.001721 +17 3.990151 +18 0 +19 4.002798 +20 3.986291 +21 0 +22 4.005351 +23 3.979817 +24 0 +25 4.008864 +26 3.968457 +27 0 +28 4.013689 +29 3.941352 +30 0 +31 4.016659 +32 3.835809 +33 0 +34 4.008189 +35 3.065987 +36 0 +37 33.21761 +38 14.64569 +39 28.76332 +40 0 +41 14.08974 +42 28.56315 +43 0 +44 13.82428 +45 28.43794 +46 0 +47 13.7829 +48 28.41194 +49 0 +50 13.80926 +51 28.42077 +52 0 +53 13.81959 +54 28.42192 +55 0 +56 13.83437 +57 28.43194 +58 0 +59 13.84018 +60 28.44961 + +Charge difference profile (A^-1): +1 -0.0001960282 +2 0.001195244 +3 0 +4 -0.0005966642 +5 0.001677673 +6 0 +7 -0.001042753 +8 0.002586615 +9 0 +10 -0.002252949 +11 0.004162741 +12 0 +13 -0.002600505 +14 0.006124341 +15 0 +16 -0.002863665 +17 0.008634227 +18 0 +19 -0.003949325 +20 0.01250749 +21 0 +22 -0.006494208 +23 0.01896766 +24 0 +25 -0.01001548 +26 0.0303415 +27 0 +28 -0.01483158 +29 0.05743306 +30 0 +31 -0.01781077 +32 0.1629901 +33 0 +34 -0.009332264 +35 0.9327977 +36 0 +37 -4.795039 +38 -0.8293929 +39 -0.3379323 +40 0 +41 -0.2793894 +42 -0.1405752 +43 0 +44 -0.007976694 +45 -0.01254744 +46 0 +47 0.02744269 +48 0.01062914 +49 0 +50 0.007043209 +51 0.004617544 +52 0 +53 -0.009245444 +54 0.0006511139 +55 0 +56 -0.01806592 +57 -0.006552603 +58 0 +59 -0.02983199 +60 -0.02704068 + + +Inner cycle number 1: +Max det_pot = 0.006673367 + +Inner cycle number 2: +Max det_pot = 0.001452865 + +Inner cycle number 3: +Max det_pot = 0.001315481 + +Inner cycle number 4: +Max det_pot = 0.001190442 + +Inner cycle number 5: +Max det_pot = 0.001076728 + +Inner cycle number 6: +Max det_pot = 0.0009734156 + +Inner cycle number 7: +Max det_pot = 0.0008796367 + +Inner cycle number 8: +Max det_pot = 0.0007945818 + +Inner cycle number 9: +Max det_pot = 0.0007174967 + +Inner cycle number 10: +Max det_pot = 0.0006476818 + +Inner cycle number 11: +Max det_pot = 0.00058449 + +Inner cycle number 12: +Max det_pot = 0.0005273247 + +Inner cycle number 13: +Max det_pot = 0.000475637 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007924945 +1 -0.0007623567 +2 -0.0007798249 +3 -0.0007627059 +4 -0.0006377322 +5 -0.0005890942 +6 -0.0004918579 +7 -0.0002172368 +8 -6.840827e-05 +9 0.0001575825 +10 0.0007293937 +11 0.001086401 +12 0.001570912 +13 0.002513406 +14 0.003169961 +15 0.004035301 +16 0.005500619 +17 0.00660344 +18 0.00801166 +19 0.0102416 +20 0.01183148 +21 0.01374695 +22 0.01667807 +23 0.0180274 +24 0.01939843 +25 0.02149218 +26 0.0194611 +27 0.01637614 +28 0.01262222 +29 -0.001443541 +30 -0.01887616 +31 -0.04031109 +32 -0.08873363 +33 -0.1439819 +34 -0.2092792 +35 -0.3942947 +36 -0.7134466 +37 -0.4808857 +38 -0.2291772 +39 -0.1664009 +40 -0.1036245 +41 -0.04356949 +42 -0.02557733 +43 -0.00758518 +44 -0.0003069813 +45 0.002596522 +46 0.005500026 +47 0.003252144 +48 0.001973677 +49 0.0006952097 +50 -0.0006324164 +51 -0.002067721 +52 -0.003503026 +53 -0.002881693 +54 -0.004602154 +55 -0.006322616 +56 -0.005575987 +57 -0.008531979 +58 -0.01148797 +59 -0.01069193 +Maximum potential change = 0.001224048 +Maximum charge distribution change = 0.0007113085 + +Current early stop count is: 0 + +Starting outer iteration number: 398 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999047 +2 3.997558 +3 0 +4 3.999456 +5 3.997047 +6 0 +7 3.999894 +8 3.996139 +9 0 +10 4.001114 +11 3.994555 +12 0 +13 4.001454 +14 3.992602 +15 0 +16 4.001729 +17 3.990062 +18 0 +19 4.002811 +20 3.986188 +21 0 +22 4.005372 +23 3.979723 +24 0 +25 4.008892 +26 3.968339 +27 0 +28 4.013717 +29 3.941203 +30 0 +31 4.016676 +32 3.83559 +33 0 +34 4.008185 +35 3.065655 +36 0 +37 33.21716 +38 14.64505 +39 28.76328 +40 0 +41 14.08999 +42 28.56335 +43 0 +44 13.82441 +45 28.43802 +46 0 +47 13.7829 +48 28.41195 +49 0 +50 13.80924 +51 28.42077 +52 0 +53 13.81957 +54 28.42191 +55 0 +56 13.83435 +57 28.43194 +58 0 +59 13.84016 +60 28.44959 + +Charge difference profile (A^-1): +1 -0.0001982423 +2 0.001241058 +3 0 +4 -0.0005988497 +5 0.00173807 +6 0 +7 -0.001045323 +8 0.002659421 +9 0 +10 -0.002256545 +11 0.004229567 +12 0 +13 -0.002605776 +14 0.006196935 +15 0 +16 -0.002871858 +17 0.008722828 +18 0 +19 -0.003962731 +20 0.01261062 +21 0 +22 -0.006515162 +23 0.01906151 +24 0 +25 -0.01004353 +26 0.03045962 +27 0 +28 -0.01486016 +29 0.05758176 +30 0 +31 -0.01782754 +32 0.1632089 +33 0 +34 -0.009327982 +35 0.9331295 +36 0 +37 -4.794592 +38 -0.8287532 +39 -0.3378885 +40 0 +41 -0.2796416 +42 -0.1407791 +43 0 +44 -0.008105958 +45 -0.01263099 +46 0 +47 0.02744267 +48 0.01061895 +49 0 +50 0.007062482 +51 0.004621914 +52 0 +53 -0.009218679 +54 0.0006628115 +55 0 +56 -0.01805066 +57 -0.006547458 +58 0 +59 -0.02981134 +60 -0.02702406 + + +Inner cycle number 1: +Max det_pot = 0.006670916 + +Inner cycle number 2: +Max det_pot = 0.001451133 + +Inner cycle number 3: +Max det_pot = 0.001313903 + +Inner cycle number 4: +Max det_pot = 0.001189006 + +Inner cycle number 5: +Max det_pot = 0.001075423 + +Inner cycle number 6: +Max det_pot = 0.00097223 + +Inner cycle number 7: +Max det_pot = 0.0008785611 + +Inner cycle number 8: +Max det_pot = 0.0007936066 + +Inner cycle number 9: +Max det_pot = 0.0007166133 + +Inner cycle number 10: +Max det_pot = 0.0006468819 + +Inner cycle number 11: +Max det_pot = 0.0005837662 + +Inner cycle number 12: +Max det_pot = 0.0005266701 + +Inner cycle number 13: +Max det_pot = 0.0004750453 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007900612 +1 -0.0007591197 +2 -0.0007771573 +3 -0.0007598957 +4 -0.0006335874 +5 -0.0005853549 +6 -0.0004876582 +7 -0.0002112287 +8 -6.251169e-05 +9 0.0001643419 +10 0.000738408 +11 0.001096072 +12 0.001582142 +13 0.002527819 +14 0.003185722 +15 0.004053241 +16 0.005522527 +17 0.006626366 +18 0.008035955 +19 0.01026843 +20 0.01185563 +21 0.01376711 +22 0.01669321 +23 0.01802807 +24 0.01938013 +25 0.02145034 +26 0.01937963 +27 0.01624743 +28 0.01243867 +29 -0.00170307 +30 -0.01921906 +31 -0.0407437 +32 -0.08927491 +33 -0.1446326 +34 -0.2100359 +35 -0.3951775 +36 -0.7145467 +37 -0.4817675 +38 -0.2298564 +39 -0.1669169 +40 -0.1039773 +41 -0.0437596 +42 -0.02570522 +43 -0.007650831 +44 -0.0003256638 +45 0.002590631 +46 0.005506925 +47 0.003260911 +48 0.001982245 +49 0.0007035798 +50 -0.0006299153 +51 -0.002066807 +52 -0.003503698 +53 -0.002887186 +54 -0.004609581 +55 -0.006331975 +56 -0.00558921 +57 -0.008547144 +58 -0.01150508 +59 -0.01071202 +Maximum potential change = 0.001222563 +Maximum charge distribution change = 0.0007108311 + +Current early stop count is: 0 + +Starting outer iteration number: 399 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999048 +2 3.997507 +3 0 +4 3.999458 +5 3.996977 +6 0 +7 3.999896 +8 3.99605 +9 0 +10 4.001117 +11 3.994471 +12 0 +13 4.001459 +14 3.992511 +15 0 +16 4.001737 +17 3.989951 +18 0 +19 4.002824 +20 3.986049 +21 0 +22 4.005393 +23 3.979592 +24 0 +25 4.008919 +26 3.968164 +27 0 +28 4.013745 +29 3.940998 +30 0 +31 4.016692 +32 3.835296 +33 0 +34 4.00818 +35 3.06526 +36 0 +37 33.21671 +38 14.64441 +39 28.76323 +40 0 +41 14.09024 +42 28.56355 +43 0 +44 13.82452 +45 28.4381 +46 0 +47 13.7829 +48 28.41196 +49 0 +50 13.8092 +51 28.42075 +52 0 +53 13.81954 +54 28.4219 +55 0 +56 13.83433 +57 28.43193 +58 0 +59 13.84014 +60 28.44958 + +Charge difference profile (A^-1): +1 -0.0002000965 +2 0.001291243 +3 0 +4 -0.0006006284 +5 0.001808031 +6 0 +7 -0.001047433 +8 0.002748573 +9 0 +10 -0.002259715 +11 0.004313405 +12 0 +13 -0.002610611 +14 0.006287627 +15 0 +16 -0.00287953 +17 0.008833915 +18 0 +19 -0.00397559 +20 0.01274916 +21 0 +22 -0.006535546 +23 0.01919293 +24 0 +25 -0.01007094 +26 0.03063477 +27 0 +28 -0.01488777 +29 0.05778716 +30 0 +31 -0.0178433 +32 0.1635029 +33 0 +34 -0.009322935 +35 0.9335249 +36 0 +37 -4.794144 +38 -0.8281053 +39 -0.3378406 +40 0 +41 -0.279893 +42 -0.1409805 +43 0 +44 -0.008220078 +45 -0.01270669 +46 0 +47 0.02744775 +48 0.01061107 +49 0 +50 0.007098789 +51 0.004635724 +52 0 +53 -0.009191056 +54 0.0006727536 +55 0 +56 -0.01803235 +57 -0.006538642 +58 0 +59 -0.0297912 +60 -0.02701089 + + +Inner cycle number 1: +Max det_pot = 0.006667915 + +Inner cycle number 2: +Max det_pot = 0.001449401 + +Inner cycle number 3: +Max det_pot = 0.001312325 + +Inner cycle number 4: +Max det_pot = 0.00118757 + +Inner cycle number 5: +Max det_pot = 0.001074118 + +Inner cycle number 6: +Max det_pot = 0.0009710451 + +Inner cycle number 7: +Max det_pot = 0.000877486 + +Inner cycle number 8: +Max det_pot = 0.0007926319 + +Inner cycle number 9: +Max det_pot = 0.0007157302 + +Inner cycle number 10: +Max det_pot = 0.0006460824 + +Inner cycle number 11: +Max det_pot = 0.0005830428 + +Inner cycle number 12: +Max det_pot = 0.0005260158 + +Inner cycle number 13: +Max det_pot = 0.0004744538 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007875363 +1 -0.0007557333 +2 -0.0007744258 +3 -0.0007570145 +4 -0.0006292301 +5 -0.0005815357 +6 -0.0004833749 +7 -0.000204938 +8 -5.652258e-05 +9 0.0001711822 +10 0.0007476965 +11 0.001105831 +12 0.001593457 +13 0.002542524 +14 0.003201568 +15 0.004071263 +16 0.005544764 +17 0.006649346 +18 0.008060273 +19 0.01029561 +20 0.01187971 +21 0.01378711 +22 0.01670848 +23 0.01802845 +24 0.01936145 +25 0.02140854 +26 0.01929764 +27 0.01611815 +28 0.01225509 +29 -0.001963111 +30 -0.01956237 +31 -0.04117588 +32 -0.08981621 +33 -0.145283 +34 -0.2107913 +35 -0.3960589 +36 -0.7156456 +37 -0.4826485 +38 -0.2305357 +39 -0.1674331 +40 -0.1043305 +41 -0.04395009 +42 -0.02583339 +43 -0.007716699 +44 -0.0003444771 +45 0.002584649 +46 0.005513775 +47 0.003269668 +48 0.001990818 +49 0.0007119673 +50 -0.0006273946 +51 -0.002065874 +52 -0.003504353 +53 -0.002892665 +54 -0.004616994 +55 -0.006341322 +56 -0.005602422 +57 -0.008562294 +58 -0.01152217 +59 -0.01073209 +Maximum potential change = 0.00122108 +Maximum charge distribution change = 0.0007198403 + +Current early stop count is: 0 + +Starting outer iteration number: 400 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99905 +2 3.997479 +3 0 +4 3.99946 +5 3.99694 +6 0 +7 3.999898 +8 3.996006 +9 0 +10 4.00112 +11 3.994432 +12 0 +13 4.001464 +14 3.992468 +15 0 +16 4.001745 +17 3.9899 +18 0 +19 4.002837 +20 3.985992 +21 0 +22 4.005413 +23 3.979542 +24 0 +25 4.008947 +26 3.968101 +27 0 +28 4.013773 +29 3.940911 +30 0 +31 4.016708 +32 3.835151 +33 0 +34 4.008175 +35 3.064994 +36 0 +37 33.21628 +38 14.64377 +39 28.76318 +40 0 +41 14.09049 +42 28.56375 +43 0 +44 13.82464 +45 28.43817 +46 0 +47 13.7829 +48 28.41197 +49 0 +50 13.80917 +51 28.42074 +52 0 +53 13.81951 +54 28.42189 +55 0 +56 13.83431 +57 28.43192 +58 0 +59 13.84012 +60 28.44957 + +Charge difference profile (A^-1): +1 -0.0002020604 +2 0.001320052 +3 0 +4 -0.0006025336 +5 0.001844961 +6 0 +7 -0.001049722 +8 0.002792183 +9 0 +10 -0.002262963 +11 0.00435317 +12 0 +13 -0.002615554 +14 0.006330307 +15 0 +16 -0.002887451 +17 0.008884934 +18 0 +19 -0.003988692 +20 0.01280645 +21 0 +22 -0.006556074 +23 0.01924296 +24 0 +25 -0.01009846 +26 0.03069764 +27 0 +28 -0.01491583 +29 0.05787368 +30 0 +31 -0.01785954 +32 0.1636479 +33 0 +34 -0.009318157 +35 0.9337908 +36 0 +37 -4.793706 +38 -0.8274654 +39 -0.3377952 +40 0 +41 -0.2801437 +42 -0.1411819 +43 0 +44 -0.008336504 +45 -0.01278376 +46 0 +47 0.02745195 +48 0.01060314 +49 0 +50 0.007134194 +51 0.004648749 +52 0 +53 -0.009163359 +54 0.0006832719 +55 0 +56 -0.01801296 +57 -0.006529644 +58 0 +59 -0.02977157 +60 -0.02699754 + + +Inner cycle number 1: +Max det_pot = 0.006665048 + +Inner cycle number 2: +Max det_pot = 0.001447679 + +Inner cycle number 3: +Max det_pot = 0.001310757 + +Inner cycle number 4: +Max det_pot = 0.001186144 + +Inner cycle number 5: +Max det_pot = 0.001072821 + +Inner cycle number 6: +Max det_pot = 0.0009698677 + +Inner cycle number 7: +Max det_pot = 0.0008764177 + +Inner cycle number 8: +Max det_pot = 0.0007916635 + +Inner cycle number 9: +Max det_pot = 0.0007148528 + +Inner cycle number 10: +Max det_pot = 0.000645288 + +Inner cycle number 11: +Max det_pot = 0.000582324 + +Inner cycle number 12: +Max det_pot = 0.0005253658 + +Inner cycle number 13: +Max det_pot = 0.0004738662 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007849292 +1 -0.0007522949 +2 -0.0007716344 +3 -0.0007540681 +4 -0.0006248135 +5 -0.0005776428 +6 -0.0004790159 +7 -0.0001985778 +8 -5.045003e-05 +9 0.0001780968 +10 0.0007570526 +11 0.00111567 +12 0.001604849 +13 0.002557296 +14 0.00321749 +15 0.004089354 +16 0.005567048 +17 0.006672367 +18 0.0080846 +19 0.01032274 +20 0.01190372 +21 0.01380695 +22 0.01672351 +23 0.0180285 +24 0.01934236 +25 0.02136625 +26 0.01921511 +27 0.01598829 +28 0.0120709 +29 -0.002223676 +30 -0.01990611 +31 -0.04160836 +32 -0.09035751 +33 -0.1459331 +34 -0.2115461 +35 -0.3969395 +36 -0.7167431 +37 -0.483529 +38 -0.231215 +39 -0.1679495 +40 -0.1046839 +41 -0.04414095 +42 -0.02596187 +43 -0.007782789 +44 -0.0003634228 +45 0.002578575 +46 0.005520573 +47 0.003278415 +48 0.001999392 +49 0.0007203687 +50 -0.0006248554 +51 -0.002064923 +52 -0.00350499 +53 -0.002898132 +54 -0.004624394 +55 -0.006350656 +56 -0.005615624 +57 -0.00857743 +58 -0.01153924 +59 -0.01075214 +Maximum potential change = 0.001219606 +Maximum charge distribution change = 0.0007110342 + +Current early stop count is: 0 + +Starting outer iteration number: 401 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999052 +2 3.997457 +3 0 +4 3.999462 +5 3.996913 +6 0 +7 3.9999 +8 3.995976 +9 0 +10 4.001123 +11 3.994404 +12 0 +13 4.001469 +14 3.992439 +15 0 +16 4.001753 +17 3.989866 +18 0 +19 4.00285 +20 3.985957 +21 0 +22 4.005434 +23 3.979513 +24 0 +25 4.008974 +26 3.968067 +27 0 +28 4.013801 +29 3.940856 +30 0 +31 4.016724 +32 3.835044 +33 0 +34 4.008171 +35 3.064762 +36 0 +37 33.21584 +38 14.64313 +39 28.76314 +40 0 +41 14.09074 +42 28.56395 +43 0 +44 13.82476 +45 28.43825 +46 0 +47 13.78289 +48 28.41198 +49 0 +50 13.80913 +51 28.42073 +52 0 +53 13.81948 +54 28.42188 +55 0 +56 13.83429 +57 28.43191 +58 0 +59 13.8401 +60 28.44955 + +Charge difference profile (A^-1): +1 -0.0002040704 +2 0.001341824 +3 0 +4 -0.0006044904 +5 0.001871732 +6 0 +7 -0.001052079 +8 0.002822547 +9 0 +10 -0.002266256 +11 0.004380444 +12 0 +13 -0.002620554 +14 0.006359258 +15 0 +16 -0.002895473 +17 0.008918662 +18 0 +19 -0.004001897 +20 0.01284161 +21 0 +22 -0.006576663 +23 0.01927142 +24 0 +25 -0.01012599 +26 0.03073205 +27 0 +28 -0.01494396 +29 0.05792882 +30 0 +31 -0.01787587 +32 0.1637545 +33 0 +34 -0.009313474 +35 0.934023 +36 0 +37 -4.79327 +38 -0.8268272 +39 -0.3377495 +40 0 +41 -0.2803939 +42 -0.1413831 +43 0 +44 -0.008454432 +45 -0.01286162 +46 0 +47 0.02745491 +48 0.0105947 +49 0 +50 0.00716849 +51 0.004661192 +52 0 +53 -0.009135748 +54 0.0006938896 +55 0 +56 -0.01799338 +57 -0.006520609 +58 0 +59 -0.02975091 +60 -0.02698366 + + +Inner cycle number 1: +Max det_pot = 0.006662272 + +Inner cycle number 2: +Max det_pot = 0.001445963 + +Inner cycle number 3: +Max det_pot = 0.001309194 + +Inner cycle number 4: +Max det_pot = 0.001184721 + +Inner cycle number 5: +Max det_pot = 0.001071529 + +Inner cycle number 6: +Max det_pot = 0.0009686938 + +Inner cycle number 7: +Max det_pot = 0.0008753526 + +Inner cycle number 8: +Max det_pot = 0.0007906979 + +Inner cycle number 9: +Max det_pot = 0.0007139781 + +Inner cycle number 10: +Max det_pot = 0.0006444961 + +Inner cycle number 11: +Max det_pot = 0.0005816074 + +Inner cycle number 12: +Max det_pot = 0.0005247177 + +Inner cycle number 13: +Max det_pot = 0.0004732804 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007822458 +1 -0.0007488242 +2 -0.0007687852 +3 -0.0007510597 +4 -0.0006203661 +5 -0.00057368 +6 -0.0004745847 +7 -0.0001921842 +8 -4.4299e-05 +9 0.0001850828 +10 0.0007664426 +11 0.001125584 +12 0.001616314 +13 0.002572097 +14 0.003233483 +15 0.00410751 +16 0.00558933 +17 0.006695422 +18 0.008108929 +19 0.01034978 +20 0.01192763 +21 0.01382663 +22 0.01673824 +23 0.01802823 +24 0.01932286 +25 0.0213234 +26 0.01913204 +27 0.01585785 +28 0.01188602 +29 -0.00248477 +30 -0.02025028 +31 -0.04204123 +32 -0.09089883 +33 -0.146583 +34 -0.2123004 +35 -0.3978192 +36 -0.7178392 +37 -0.4844088 +38 -0.2318944 +39 -0.168466 +40 -0.1050377 +41 -0.04433218 +42 -0.02609064 +43 -0.007849103 +44 -0.0003825015 +45 0.002572408 +46 0.005527318 +47 0.003287151 +48 0.002007967 +49 0.0007287824 +50 -0.0006222981 +51 -0.002063954 +52 -0.00350561 +53 -0.002903584 +54 -0.004631779 +55 -0.006359975 +56 -0.005628816 +57 -0.00859255 +58 -0.01155628 +59 -0.01077216 +Maximum potential change = 0.001218136 +Maximum charge distribution change = 0.0007091521 + +Current early stop count is: 0 + +Starting outer iteration number: 402 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999054 +2 3.997439 +3 0 +4 3.999464 +5 3.996891 +6 0 +7 3.999903 +8 3.995952 +9 0 +10 4.001127 +11 3.994383 +12 0 +13 4.001474 +14 3.992417 +15 0 +16 4.001761 +17 3.989841 +18 0 +19 4.002864 +20 3.985931 +21 0 +22 4.005454 +23 3.979494 +24 0 +25 4.009002 +26 3.968044 +27 0 +28 4.013829 +29 3.940814 +30 0 +31 4.016741 +32 3.834953 +33 0 +34 4.008166 +35 3.064544 +36 0 +37 33.2154 +38 14.64249 +39 28.76309 +40 0 +41 14.09099 +42 28.56415 +43 0 +44 13.82487 +45 28.43833 +46 0 +47 13.78289 +48 28.41198 +49 0 +50 13.8091 +51 28.42072 +52 0 +53 13.81946 +54 28.42187 +55 0 +56 13.83428 +57 28.4319 +58 0 +59 13.84008 +60 28.44954 + +Charge difference profile (A^-1): +1 -0.0002061223 +2 0.001359931 +3 0 +4 -0.0006064978 +5 0.001893494 +6 0 +7 -0.001054499 +8 0.002846715 +9 0 +10 -0.002269605 +11 0.004402037 +12 0 +13 -0.002625621 +14 0.006381901 +15 0 +16 -0.002903588 +17 0.008944369 +18 0 +19 -0.004015203 +20 0.01286713 +21 0 +22 -0.006597327 +23 0.01929076 +24 0 +25 -0.01015357 +26 0.0307551 +27 0 +28 -0.01497212 +29 0.05797076 +30 0 +31 -0.01789223 +32 0.1638455 +33 0 +34 -0.009308893 +35 0.9342412 +36 0 +37 -4.792835 +38 -0.8261903 +39 -0.3377034 +40 0 +41 -0.2806431 +42 -0.141584 +43 0 +44 -0.008572795 +45 -0.01293986 +46 0 +47 0.02745753 +48 0.01058618 +49 0 +50 0.007202394 +51 0.004673582 +52 0 +53 -0.009108091 +54 0.0007044497 +55 0 +56 -0.01797379 +57 -0.006511555 +58 0 +59 -0.02973073 +60 -0.02697007 + + +Inner cycle number 1: +Max det_pot = 0.006659593 + +Inner cycle number 2: +Max det_pot = 0.001444252 + +Inner cycle number 3: +Max det_pot = 0.001307635 + +Inner cycle number 4: +Max det_pot = 0.001183303 + +Inner cycle number 5: +Max det_pot = 0.00107024 + +Inner cycle number 6: +Max det_pot = 0.0009675236 + +Inner cycle number 7: +Max det_pot = 0.0008742909 + +Inner cycle number 8: +Max det_pot = 0.0007897354 + +Inner cycle number 9: +Max det_pot = 0.0007131061 + +Inner cycle number 10: +Max det_pot = 0.0006437066 + +Inner cycle number 11: +Max det_pot = 0.000580893 + +Inner cycle number 12: +Max det_pot = 0.0005240717 + +Inner cycle number 13: +Max det_pot = 0.0004726964 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007794922 +1 -0.0007453315 +2 -0.0007658808 +3 -0.0007479926 +4 -0.0006159023 +5 -0.0005696511 +6 -0.0004700855 +7 -0.000185775 +8 -3.80746e-05 +9 0.0001921366 +10 0.0007758503 +11 0.001135568 +12 0.001627848 +13 0.00258691 +14 0.003249542 +15 0.004125726 +16 0.005611587 +17 0.006718505 +18 0.008133255 +19 0.01037669 +20 0.01195145 +21 0.01384613 +22 0.01675264 +23 0.01802764 +24 0.01930296 +25 0.02127996 +26 0.01904841 +27 0.01572681 +28 0.01170043 +29 -0.002746401 +30 -0.0205949 +31 -0.04247453 +32 -0.09144018 +33 -0.1472326 +34 -0.2130543 +35 -0.3986983 +36 -0.7189341 +37 -0.4852879 +38 -0.2325739 +39 -0.1689828 +40 -0.1053917 +41 -0.04452378 +42 -0.02621971 +43 -0.00791564 +44 -0.0004017135 +45 0.002566148 +46 0.005534009 +47 0.003295877 +48 0.002016543 +49 0.0007372082 +50 -0.0006197226 +51 -0.002062968 +52 -0.003506213 +53 -0.002909023 +54 -0.004639152 +55 -0.00636928 +56 -0.005641998 +57 -0.008607656 +58 -0.01157331 +59 -0.01079216 +Maximum potential change = 0.001216671 +Maximum charge distribution change = 0.0007076566 + +Current early stop count is: 0 + +Starting outer iteration number: 403 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999057 +2 3.997423 +3 0 +4 3.999466 +5 3.996873 +6 0 +7 3.999905 +8 3.995932 +9 0 +10 4.00113 +11 3.994365 +12 0 +13 4.001479 +14 3.992398 +15 0 +16 4.001769 +17 3.98982 +18 0 +19 4.002877 +20 3.985912 +21 0 +22 4.005475 +23 3.979481 +24 0 +25 4.00903 +26 3.968028 +27 0 +28 4.013857 +29 3.94078 +30 0 +31 4.016757 +32 3.834872 +33 0 +34 4.008162 +35 3.064335 +36 0 +37 33.21497 +38 14.64185 +39 28.76305 +40 0 +41 14.09124 +42 28.56435 +43 0 +44 13.82499 +45 28.43841 +46 0 +47 13.78289 +48 28.41199 +49 0 +50 13.80907 +51 28.4207 +52 0 +53 13.81943 +54 28.42185 +55 0 +56 13.83425 +57 28.43189 +58 0 +59 13.84006 +60 28.44953 + +Charge difference profile (A^-1): +1 -0.0002082022 +2 0.001375434 +3 0 +4 -0.0006085433 +5 0.001911772 +6 0 +7 -0.00105697 +8 0.002866666 +9 0 +10 -0.002273002 +11 0.004419768 +12 0 +13 -0.002630746 +14 0.006400258 +15 0 +16 -0.002911782 +17 0.008964694 +18 0 +19 -0.004028595 +20 0.01288629 +21 0 +22 -0.006618056 +23 0.01930415 +24 0 +25 -0.01018118 +26 0.03077091 +27 0 +28 -0.0150003 +29 0.05800441 +30 0 +31 -0.01790862 +32 0.1639268 +33 0 +34 -0.009304405 +35 0.9344504 +36 0 +37 -4.7924 +38 -0.8255531 +39 -0.3376563 +40 0 +41 -0.2808915 +42 -0.1417845 +43 0 +44 -0.008691446 +45 -0.01301837 +46 0 +47 0.02746017 +48 0.01057758 +49 0 +50 0.007235997 +51 0.004685799 +52 0 +53 -0.009080289 +54 0.000715156 +55 0 +56 -0.01795374 +57 -0.006502267 +58 0 +59 -0.02971071 +60 -0.02695649 + + +Inner cycle number 1: +Max det_pot = 0.006657018 + +Inner cycle number 2: +Max det_pot = 0.001442546 + +Inner cycle number 3: +Max det_pot = 0.001306081 + +Inner cycle number 4: +Max det_pot = 0.001181889 + +Inner cycle number 5: +Max det_pot = 0.001068955 + +Inner cycle number 6: +Max det_pot = 0.0009663563 + +Inner cycle number 7: +Max det_pot = 0.0008732319 + +Inner cycle number 8: +Max det_pot = 0.0007887753 + +Inner cycle number 9: +Max det_pot = 0.0007122363 + +Inner cycle number 10: +Max det_pot = 0.0006429192 + +Inner cycle number 11: +Max det_pot = 0.0005801806 + +Inner cycle number 12: +Max det_pot = 0.0005234273 + +Inner cycle number 13: +Max det_pot = 0.000472114 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007766743 +1 -0.0007418237 +2 -0.0007629241 +3 -0.00074487 +4 -0.0006114317 +5 -0.0005655605 +6 -0.0004655223 +7 -0.000179362 +8 -3.178204e-05 +9 0.0001992547 +10 0.0007852653 +11 0.001145619 +12 0.001639446 +13 0.002601723 +14 0.003265661 +15 0.004143995 +16 0.005633805 +17 0.006741608 +18 0.00815757 +19 0.01040346 +20 0.01197516 +21 0.01386546 +22 0.0167667 +23 0.01802671 +24 0.01928263 +25 0.02123591 +26 0.01896423 +27 0.01559518 +28 0.01151411 +29 -0.003008575 +30 -0.02093996 +31 -0.04290828 +32 -0.09198157 +33 -0.147882 +34 -0.2138079 +35 -0.3995766 +36 -0.7200276 +37 -0.4861664 +38 -0.2332534 +39 -0.1694997 +40 -0.1057461 +41 -0.04471576 +42 -0.02634908 +43 -0.007982402 +44 -0.0004210591 +45 0.002559794 +46 0.005540647 +47 0.003304592 +48 0.002025119 +49 0.0007456456 +50 -0.0006171292 +51 -0.002061964 +52 -0.003506799 +53 -0.002914448 +54 -0.004646509 +55 -0.006378571 +56 -0.005655169 +57 -0.008622747 +58 -0.01159033 +59 -0.01081213 +Maximum potential change = 0.001215209 +Maximum charge distribution change = 0.0007079535 + +Current early stop count is: 0 + +Starting outer iteration number: 404 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999059 +2 3.99741 +3 0 +4 3.999468 +5 3.996858 +6 0 +7 3.999908 +8 3.995916 +9 0 +10 4.001134 +11 3.994351 +12 0 +13 4.001484 +14 3.992384 +15 0 +16 4.001777 +17 3.989805 +18 0 +19 4.00289 +20 3.985899 +21 0 +22 4.005496 +23 3.979473 +24 0 +25 4.009057 +26 3.968019 +27 0 +28 4.013886 +29 3.940754 +30 0 +31 4.016773 +32 3.834799 +33 0 +34 4.008157 +35 3.064134 +36 0 +37 33.21454 +38 14.64122 +39 28.763 +40 0 +41 14.09149 +42 28.56455 +43 0 +44 13.82511 +45 28.43849 +46 0 +47 13.78288 +48 28.412 +49 0 +50 13.80903 +51 28.42069 +52 0 +53 13.8194 +54 28.42184 +55 0 +56 13.83423 +57 28.43188 +58 0 +59 13.84004 +60 28.44951 + +Charge difference profile (A^-1): +1 -0.0002103213 +2 0.001388521 +3 0 +4 -0.0006106408 +5 0.001926833 +6 0 +7 -0.001059507 +8 0.002882734 +9 0 +10 -0.002276462 +11 0.004433905 +12 0 +13 -0.002635944 +14 0.006414655 +15 0 +16 -0.002920072 +17 0.008980116 +18 0 +19 -0.004042094 +20 0.01289962 +21 0 +22 -0.00663887 +23 0.01931201 +24 0 +25 -0.01020884 +26 0.03077999 +27 0 +28 -0.01502851 +29 0.05803055 +30 0 +31 -0.01792505 +32 0.1639993 +33 0 +34 -0.009300033 +35 0.9346513 +36 0 +37 -4.791967 +38 -0.8249165 +39 -0.3376085 +40 0 +41 -0.2811392 +42 -0.1419847 +43 0 +44 -0.008810186 +45 -0.01309698 +46 0 +47 0.02746275 +48 0.01056888 +49 0 +50 0.007269403 +51 0.004697812 +52 0 +53 -0.009052695 +54 0.0007258895 +55 0 +56 -0.01793333 +57 -0.006492799 +58 0 +59 -0.02969024 +60 -0.02694272 + + +Inner cycle number 1: +Max det_pot = 0.006654558 + +Inner cycle number 2: +Max det_pot = 0.001440845 + +Inner cycle number 3: +Max det_pot = 0.001304532 + +Inner cycle number 4: +Max det_pot = 0.001180479 + +Inner cycle number 5: +Max det_pot = 0.001067673 + +Inner cycle number 6: +Max det_pot = 0.000965193 + +Inner cycle number 7: +Max det_pot = 0.0008721765 + +Inner cycle number 8: +Max det_pot = 0.0007878185 + +Inner cycle number 9: +Max det_pot = 0.0007113695 + +Inner cycle number 10: +Max det_pot = 0.0006421344 + +Inner cycle number 11: +Max det_pot = 0.0005794705 + +Inner cycle number 12: +Max det_pot = 0.0005227852 + +Inner cycle number 13: +Max det_pot = 0.0004715335 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007737981 +1 -0.0007383071 +2 -0.0007599179 +3 -0.0007416957 +4 -0.0006069631 +5 -0.0005614124 +6 -0.0004608997 +7 -0.0001729555 +8 -2.54268e-05 +9 0.0002064328 +10 0.0007946778 +11 0.001155731 +12 0.001651105 +13 0.002616525 +14 0.003281835 +15 0.004162311 +16 0.005655971 +17 0.006764725 +18 0.008181867 +19 0.01043006 +20 0.01199876 +21 0.0138846 +22 0.0167804 +23 0.01802543 +24 0.01926187 +25 0.02119123 +26 0.01887948 +27 0.01546294 +28 0.01132703 +29 -0.0032713 +30 -0.02128548 +31 -0.04334251 +32 -0.092523 +33 -0.1485311 +34 -0.2145611 +35 -0.4004542 +36 -0.7211199 +37 -0.4870443 +38 -0.233933 +39 -0.1700169 +40 -0.1061007 +41 -0.0449081 +42 -0.02647874 +43 -0.008049388 +44 -0.0004405385 +45 0.002553346 +46 0.005547231 +47 0.003313297 +48 0.002033695 +49 0.0007540944 +50 -0.0006145179 +51 -0.002060943 +52 -0.003507368 +53 -0.00291986 +54 -0.004653853 +55 -0.006387846 +56 -0.005668329 +57 -0.008637823 +58 -0.01160732 +59 -0.01083208 +Maximum potential change = 0.001213752 +Maximum charge distribution change = 0.0007073514 + +Current early stop count is: 0 + +Starting outer iteration number: 405 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999061 +2 3.9974 +3 0 +4 3.99947 +5 3.996847 +6 0 +7 3.99991 +8 3.995905 +9 0 +10 4.001137 +11 3.994342 +12 0 +13 4.00149 +14 3.992375 +15 0 +16 4.001786 +17 3.989796 +18 0 +19 4.002904 +20 3.985894 +21 0 +22 4.005517 +23 3.979473 +24 0 +25 4.009085 +26 3.968019 +27 0 +28 4.013914 +29 3.940739 +30 0 +31 4.01679 +32 3.83474 +33 0 +34 4.008153 +35 3.063944 +36 0 +37 33.2141 +38 14.64058 +39 28.76295 +40 0 +41 14.09173 +42 28.56475 +43 0 +44 13.82523 +45 28.43856 +46 0 +47 13.78288 +48 28.41201 +49 0 +50 13.809 +51 28.42068 +52 0 +53 13.81937 +54 28.42183 +55 0 +56 13.83421 +57 28.43187 +58 0 +59 13.84002 +60 28.4495 + +Charge difference profile (A^-1): +1 -0.000212453 +2 0.001398642 +3 0 +4 -0.0006127688 +5 0.001937797 +6 0 +7 -0.001062092 +8 0.002893685 +9 0 +10 -0.002279967 +11 0.004443302 +12 0 +13 -0.002641198 +14 0.006423808 +15 0 +16 -0.002928446 +17 0.008988934 +18 0 +19 -0.004055688 +20 0.01290488 +21 0 +22 -0.006659758 +23 0.01931219 +24 0 +25 -0.01023655 +26 0.03077938 +27 0 +28 -0.01505677 +29 0.05804576 +30 0 +31 -0.01794154 +32 0.1640588 +33 0 +34 -0.00929578 +35 0.9348404 +36 0 +37 -4.791531 +38 -0.8242779 +39 -0.3375589 +40 0 +41 -0.2813859 +42 -0.1421844 +43 0 +44 -0.008928727 +45 -0.01317556 +46 0 +47 0.02746488 +48 0.01055999 +49 0 +50 0.007302672 +51 0.004709737 +52 0 +53 -0.009025195 +54 0.0007365541 +55 0 +56 -0.01791278 +57 -0.006483206 +58 0 +59 -0.0296698 +60 -0.02692901 + + +Inner cycle number 1: +Max det_pot = 0.006652238 + +Inner cycle number 2: +Max det_pot = 0.001439145 + +Inner cycle number 3: +Max det_pot = 0.001302984 + +Inner cycle number 4: +Max det_pot = 0.001179071 + +Inner cycle number 5: +Max det_pot = 0.001066394 + +Inner cycle number 6: +Max det_pot = 0.0009640309 + +Inner cycle number 7: +Max det_pot = 0.0008711221 + +Inner cycle number 8: +Max det_pot = 0.0007868627 + +Inner cycle number 9: +Max det_pot = 0.0007105037 + +Inner cycle number 10: +Max det_pot = 0.0006413505 + +Inner cycle number 11: +Max det_pot = 0.0005787612 + +Inner cycle number 12: +Max det_pot = 0.0005221437 + +Inner cycle number 13: +Max det_pot = 0.0004709537 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007708696 +1 -0.0007347903 +2 -0.0007568658 +3 -0.0007384739 +4 -0.0006025085 +5 -0.0005572121 +6 -0.0004562228 +7 -0.000166571 +8 -1.90151e-05 +9 0.0002136663 +10 0.0008040736 +11 0.001165898 +12 0.001662819 +13 0.0026313 +14 0.003298058 +15 0.004180668 +16 0.005678062 +17 0.006787845 +18 0.008206137 +19 0.01045648 +20 0.01202224 +21 0.01390355 +22 0.01679372 +23 0.0180238 +24 0.01924067 +25 0.0211459 +26 0.01879416 +27 0.01533009 +28 0.01113917 +29 -0.003534586 +30 -0.02163146 +31 -0.04377724 +32 -0.0930645 +33 -0.14918 +34 -0.2153141 +35 -0.4013312 +36 -0.7222108 +37 -0.4879215 +38 -0.2346126 +39 -0.1705341 +40 -0.1064557 +41 -0.04510081 +42 -0.0266087 +43 -0.008116598 +44 -0.0004601517 +45 0.002546805 +46 0.005553761 +47 0.00332199 +48 0.002042272 +49 0.0007625543 +50 -0.0006118889 +51 -0.002059905 +52 -0.003507921 +53 -0.002925258 +54 -0.004661182 +55 -0.006397107 +56 -0.005681479 +57 -0.008652883 +58 -0.01162429 +59 -0.01085201 +Maximum potential change = 0.001212297 +Maximum charge distribution change = 0.0007095626 + +Current early stop count is: 0 + +Starting outer iteration number: 406 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999063 +2 3.997396 +3 0 +4 3.999472 +5 3.996846 +6 0 +7 3.999913 +8 3.995906 +9 0 +10 4.001141 +11 3.994344 +12 0 +13 4.001495 +14 3.992378 +15 0 +16 4.001794 +17 3.989804 +18 0 +19 4.002918 +20 3.985909 +21 0 +22 4.005538 +23 3.979493 +24 0 +25 4.009113 +26 3.968046 +27 0 +28 4.013942 +29 3.940754 +30 0 +31 4.016807 +32 3.834717 +33 0 +34 4.008149 +35 3.063787 +36 0 +37 33.21367 +38 14.63994 +39 28.7629 +40 0 +41 14.09198 +42 28.56495 +43 0 +44 13.82535 +45 28.43864 +46 0 +47 13.78288 +48 28.41202 +49 0 +50 13.80896 +51 28.42067 +52 0 +53 13.81935 +54 28.42182 +55 0 +56 13.83419 +57 28.43186 +58 0 +59 13.84 +60 28.44949 + +Charge difference profile (A^-1): +1 -0.0002146238 +2 0.001402282 +3 0 +4 -0.0006149697 +5 0.001939241 +6 0 +7 -0.001064782 +8 0.002892169 +9 0 +10 -0.002283562 +11 0.004441216 +12 0 +13 -0.002646562 +14 0.006420141 +15 0 +16 -0.002936987 +17 0.008981078 +18 0 +19 -0.004069473 +20 0.01288915 +21 0 +22 -0.006680806 +23 0.0192923 +24 0 +25 -0.0102644 +26 0.03075254 +27 0 +28 -0.01508523 +29 0.05803074 +30 0 +31 -0.01795827 +32 0.1640816 +33 0 +34 -0.009291788 +35 0.9349977 +36 0 +37 -4.791101 +38 -0.8236428 +39 -0.3375099 +40 0 +41 -0.281632 +42 -0.1423836 +43 0 +44 -0.009046135 +45 -0.01325372 +46 0 +47 0.02746732 +48 0.01055139 +49 0 +50 0.007337527 +51 0.004722317 +52 0 +53 -0.008998071 +54 0.0007470945 +55 0 +56 -0.01789166 +57 -0.006473279 +58 0 +59 -0.02964973 +60 -0.02691564 + + +Inner cycle number 1: +Max det_pot = 0.006650155 + +Inner cycle number 2: +Max det_pot = 0.001437455 + +Inner cycle number 3: +Max det_pot = 0.001301445 + +Inner cycle number 4: +Max det_pot = 0.001177671 + +Inner cycle number 5: +Max det_pot = 0.001065121 + +Inner cycle number 6: +Max det_pot = 0.0009628751 + +Inner cycle number 7: +Max det_pot = 0.0008700736 + +Inner cycle number 8: +Max det_pot = 0.0007859122 + +Inner cycle number 9: +Max det_pot = 0.0007096426 + +Inner cycle number 10: +Max det_pot = 0.000640571 + +Inner cycle number 11: +Max det_pot = 0.0005780558 + +Inner cycle number 12: +Max det_pot = 0.0005215058 + +Inner cycle number 13: +Max det_pot = 0.0004703771 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007678978 +1 -0.0007312966 +2 -0.0007537734 +3 -0.0007352109 +4 -0.0005981024 +5 -0.0005529672 +6 -0.0004515002 +7 -0.0001602541 +8 -1.255664e-05 +9 0.0002209473 +10 0.0008134108 +11 0.001176111 +12 0.001674578 +13 0.002646001 +14 0.003314318 +15 0.004199053 +16 0.005700019 +17 0.006810957 +18 0.008230366 +19 0.01048263 +20 0.01204557 +21 0.01392229 +22 0.01680658 +23 0.01802181 +24 0.01921903 +25 0.02109981 +26 0.01870824 +27 0.01519661 +28 0.01095041 +29 -0.003798451 +30 -0.02197793 +31 -0.04421261 +32 -0.09360607 +33 -0.1498287 +34 -0.2160669 +35 -0.4022076 +36 -0.7233004 +37 -0.4887981 +38 -0.2352923 +39 -0.1710516 +40 -0.1068109 +41 -0.04529389 +42 -0.02673896 +43 -0.008184029 +44 -0.0004798987 +45 0.00254017 +46 0.005560238 +47 0.003330672 +48 0.00205085 +49 0.0007710276 +50 -0.0006092416 +51 -0.002058849 +52 -0.003508456 +53 -0.002930642 +54 -0.004668497 +55 -0.006406352 +56 -0.005694617 +57 -0.008667929 +58 -0.01164124 +59 -0.01087192 +Maximum potential change = 0.00121085 +Maximum charge distribution change = 0.000705671 + +Current early stop count is: 0 + +Starting outer iteration number: 407 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999065 +2 3.997428 +3 0 +4 3.999475 +5 3.996898 +6 0 +7 3.999916 +8 3.995979 +9 0 +10 4.001145 +11 3.994412 +12 0 +13 4.001501 +14 3.992456 +15 0 +16 4.001803 +17 3.989909 +18 0 +19 4.002932 +20 3.986049 +21 0 +22 4.00556 +23 3.979631 +24 0 +25 4.009141 +26 3.968231 +27 0 +28 4.013972 +29 3.940951 +30 0 +31 4.016825 +32 3.834917 +33 0 +34 4.008146 +35 3.06382 +36 0 +37 33.21327 +38 14.63933 +39 28.76286 +40 0 +41 14.09223 +42 28.56515 +43 0 +44 13.82546 +45 28.43872 +46 0 +47 13.78288 +48 28.41203 +49 0 +50 13.80892 +51 28.42065 +52 0 +53 13.81932 +54 28.42181 +55 0 +56 13.83417 +57 28.43185 +58 0 +59 13.83998 +60 28.44947 + +Charge difference profile (A^-1): +1 -0.0002169824 +2 0.00137072 +3 0 +4 -0.0006174874 +5 0.001887322 +6 0 +7 -0.001067927 +8 0.002819163 +9 0 +10 -0.002287501 +11 0.004373252 +12 0 +13 -0.002652346 +14 0.006342746 +15 0 +16 -0.002946221 +17 0.008876329 +18 0 +19 -0.00408404 +20 0.01274963 +21 0 +22 -0.006702542 +23 0.0191536 +24 0 +25 -0.010293 +26 0.030568 +27 0 +28 -0.01511504 +29 0.05783365 +30 0 +31 -0.01797654 +32 0.1638818 +33 0 +34 -0.009288983 +35 0.9349651 +36 0 +37 -4.790697 +38 -0.8230254 +39 -0.3374682 +40 0 +41 -0.2818778 +42 -0.1425821 +43 0 +44 -0.009163404 +45 -0.01333264 +46 0 +47 0.02746879 +48 0.01054394 +49 0 +50 0.00737865 +51 0.004737144 +52 0 +53 -0.008970442 +54 0.000758775 +55 0 +56 -0.01786405 +57 -0.006460569 +58 0 +59 -0.02962995 +60 -0.02690256 + + +Inner cycle number 1: +Max det_pot = 0.006649027 + +Inner cycle number 2: +Max det_pot = 0.00143579 + +Inner cycle number 3: +Max det_pot = 0.001299927 + +Inner cycle number 4: +Max det_pot = 0.001176291 + +Inner cycle number 5: +Max det_pot = 0.001063866 + +Inner cycle number 6: +Max det_pot = 0.0009617361 + +Inner cycle number 7: +Max det_pot = 0.0008690403 + +Inner cycle number 8: +Max det_pot = 0.0007849754 + +Inner cycle number 9: +Max det_pot = 0.000708794 + +Inner cycle number 10: +Max det_pot = 0.0006398027 + +Inner cycle number 11: +Max det_pot = 0.0005773607 + +Inner cycle number 12: +Max det_pot = 0.0005208772 + +Inner cycle number 13: +Max det_pot = 0.0004698089 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007649109 +1 -0.0007279687 +2 -0.0007506595 +3 -0.0007319306 +4 -0.0005939606 +5 -0.0005487063 +6 -0.0004467636 +7 -0.0001542947 +8 -6.087486e-06 +9 0.0002282458 +10 0.0008224221 +11 0.001186336 +12 0.00168635 +13 0.002660329 +14 0.003330576 +15 0.004217424 +16 0.005721447 +17 0.006834008 +18 0.008254499 +19 0.01050802 +20 0.0120687 +21 0.01394077 +22 0.0168185 +23 0.01801938 +24 0.01919686 +25 0.02105232 +26 0.01862166 +27 0.01506242 +28 0.01076002 +29 -0.004062976 +30 -0.02232498 +31 -0.04464954 +32 -0.09414782 +33 -0.1504774 +34 -0.2168206 +35 -0.4030841 +36 -0.7243887 +37 -0.489674 +38 -0.2359721 +39 -0.1715693 +40 -0.1071664 +41 -0.04548734 +42 -0.02686951 +43 -0.008251683 +44 -0.00049978 +45 0.00253344 +46 0.00556666 +47 0.003339344 +48 0.002059433 +49 0.0007795224 +50 -0.0006065747 +51 -0.002057775 +52 -0.003508975 +53 -0.002936011 +54 -0.004675792 +55 -0.006415573 +56 -0.005707743 +57 -0.008682959 +58 -0.01165817 +59 -0.0108918 +Maximum potential change = 0.001209424 +Maximum charge distribution change = 0.0006859717 + +Current early stop count is: 0 + +Starting outer iteration number: 408 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999068 +2 3.997456 +3 0 +4 3.999478 +5 3.996944 +6 0 +7 3.99992 +8 3.996044 +9 0 +10 4.001149 +11 3.994472 +12 0 +13 4.001507 +14 3.992525 +15 0 +16 4.001813 +17 3.990002 +18 0 +19 4.002948 +20 3.986173 +21 0 +22 4.005582 +23 3.979755 +24 0 +25 4.009171 +26 3.968393 +27 0 +28 4.014003 +29 3.941126 +30 0 +31 4.016844 +32 3.835088 +33 0 +34 4.008144 +35 3.063828 +36 0 +37 33.21286 +38 14.63872 +39 28.76282 +40 0 +41 14.09247 +42 28.56535 +43 0 +44 13.82561 +45 28.43881 +46 0 +47 13.78288 +48 28.41204 +49 0 +50 13.80891 +51 28.42065 +52 0 +53 13.81929 +54 28.4218 +55 0 +56 13.83415 +57 28.43184 +58 0 +59 13.83996 +60 28.44945 + +Charge difference profile (A^-1): +1 -0.0002198843 +2 0.001342459 +3 0 +4 -0.0006205952 +5 0.001841062 +6 0 +7 -0.001071689 +8 0.002754322 +9 0 +10 -0.002292099 +11 0.004313203 +12 0 +13 -0.002658802 +14 0.006274043 +15 0 +16 -0.002956138 +17 0.008782605 +18 0 +19 -0.004099333 +20 0.01262544 +21 0 +22 -0.006725033 +23 0.01903034 +24 0 +25 -0.01032234 +26 0.03040516 +27 0 +28 -0.01514552 +29 0.05765907 +30 0 +31 -0.01799552 +32 0.1637104 +33 0 +34 -0.009287044 +35 0.9349571 +36 0 +37 -4.790292 +38 -0.8224183 +39 -0.3374294 +40 0 +41 -0.2821228 +42 -0.1427841 +43 0 +44 -0.009307087 +45 -0.0134245 +46 0 +47 0.02746276 +48 0.01053163 +49 0 +50 0.007386591 +51 0.004734896 +52 0 +53 -0.008944707 +54 0.0007721994 +55 0 +56 -0.01784698 +57 -0.006456 +58 0 +59 -0.02960941 +60 -0.026884 + + +Inner cycle number 1: +Max det_pot = 0.00664842 + +Inner cycle number 2: +Max det_pot = 0.001434129 + +Inner cycle number 3: +Max det_pot = 0.001298415 + +Inner cycle number 4: +Max det_pot = 0.001174915 + +Inner cycle number 5: +Max det_pot = 0.001062616 + +Inner cycle number 6: +Max det_pot = 0.0009606008 + +Inner cycle number 7: +Max det_pot = 0.0008680103 + +Inner cycle number 8: +Max det_pot = 0.0007840418 + +Inner cycle number 9: +Max det_pot = 0.0007079482 + +Inner cycle number 10: +Max det_pot = 0.000639037 + +Inner cycle number 11: +Max det_pot = 0.0005766679 + +Inner cycle number 12: +Max det_pot = 0.0005202507 + +Inner cycle number 13: +Max det_pot = 0.0004692426 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007619238 +1 -0.0007247658 +2 -0.0007475336 +3 -0.0007286456 +4 -0.000590018 +5 -0.000544442 +6 -0.000442029 +7 -0.0001486033 +8 3.770044e-07 +9 0.000235546 +10 0.0008311916 +11 0.00119656 +12 0.001698119 +13 0.002674377 +14 0.003346817 +15 0.004235758 +16 0.005742467 +17 0.006856976 +18 0.00827851 +19 0.01053279 +20 0.0120916 +21 0.01395897 +22 0.01682963 +23 0.0180165 +24 0.01917414 +25 0.02100365 +26 0.01853438 +27 0.01492749 +28 0.01056823 +29 -0.004328201 +30 -0.02267265 +31 -0.04508774 +32 -0.09468979 +33 -0.151126 +34 -0.2175748 +35 -0.4039605 +36 -0.7254758 +37 -0.4905494 +38 -0.2366519 +39 -0.1720871 +40 -0.1075223 +41 -0.04568116 +42 -0.02700038 +43 -0.008319595 +44 -0.0005198044 +45 0.002526606 +46 0.005573016 +47 0.003348002 +48 0.002067997 +49 0.000787993 +50 -0.0006038998 +51 -0.00205669 +52 -0.00350948 +53 -0.002941366 +54 -0.004683075 +55 -0.006424784 +56 -0.005720862 +57 -0.008697975 +58 -0.01167509 +59 -0.01091166 +Maximum potential change = 0.001208002 +Maximum charge distribution change = 0.0006745168 + +Current early stop count is: 0 + +Starting outer iteration number: 409 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99907 +2 3.997384 +3 0 +4 3.99948 +5 3.996837 +6 0 +7 3.999922 +8 3.995904 +9 0 +10 4.001153 +11 3.994342 +12 0 +13 4.001512 +14 3.992381 +15 0 +16 4.001821 +17 3.989816 +18 0 +19 4.002961 +20 3.98594 +21 0 +22 4.005603 +23 3.979534 +24 0 +25 4.009198 +26 3.968099 +27 0 +28 4.014029 +29 3.940771 +30 0 +31 4.016858 +32 3.834612 +33 0 +34 4.008139 +35 3.063286 +36 0 +37 33.21239 +38 14.63805 +39 28.76275 +40 0 +41 14.09271 +42 28.56555 +43 0 +44 13.82572 +45 28.43889 +46 0 +47 13.78288 +48 28.41205 +49 0 +50 13.80889 +51 28.42064 +52 0 +53 13.81927 +54 28.42179 +55 0 +56 13.83414 +57 28.43184 +58 0 +59 13.83994 +60 28.44944 + +Charge difference profile (A^-1): +1 -0.0002219164 +2 0.001414284 +3 0 +4 -0.0006225743 +5 0.001947518 +6 0 +7 -0.001074 +8 0.002895006 +9 0 +10 -0.002295609 +11 0.004442389 +12 0 +13 -0.002663996 +14 0.006417332 +15 0 +16 -0.002964091 +17 0.00896839 +18 0 +19 -0.004112492 +20 0.0128591 +21 0 +22 -0.006745648 +23 0.01925051 +24 0 +25 -0.01034954 +26 0.03069939 +27 0 +28 -0.01517206 +29 0.05801356 +30 0 +31 -0.01801008 +32 0.1641861 +33 0 +34 -0.009282038 +35 0.9354989 +36 0 +37 -4.789818 +38 -0.8217502 +39 -0.3373628 +40 0 +41 -0.2823655 +42 -0.1429825 +43 0 +44 -0.00942144 +45 -0.01349974 +46 0 +47 0.02746759 +48 0.0105209 +49 0 +50 0.007412613 +51 0.004745097 +52 0 +53 -0.00891814 +54 0.00078012 +55 0 +56 -0.01783924 +57 -0.006451508 +58 0 +59 -0.02958918 +60 -0.02687088 + + +Inner cycle number 1: +Max det_pot = 0.006645985 + +Inner cycle number 2: +Max det_pot = 0.001432421 + +Inner cycle number 3: +Max det_pot = 0.00129686 + +Inner cycle number 4: +Max det_pot = 0.0011735 + +Inner cycle number 5: +Max det_pot = 0.00106133 + +Inner cycle number 6: +Max det_pot = 0.0009594329 + +Inner cycle number 7: +Max det_pot = 0.0008669507 + +Inner cycle number 8: +Max det_pot = 0.0007830812 + +Inner cycle number 9: +Max det_pot = 0.000707078 + +Inner cycle number 10: +Max det_pot = 0.0006382492 + +Inner cycle number 11: +Max det_pot = 0.0005759551 + +Inner cycle number 12: +Max det_pot = 0.0005196061 + +Inner cycle number 13: +Max det_pot = 0.0004686599 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007588802 +1 -0.0007212548 +2 -0.0007443602 +3 -0.0007253077 +4 -0.0005856157 +5 -0.0005401207 +6 -0.0004372311 +7 -0.0001422942 +8 6.907344e-06 +9 0.0002429079 +10 0.0008405346 +11 0.001206847 +12 0.001709949 +13 0.002689058 +14 0.003363114 +15 0.004254146 +16 0.005764282 +17 0.006879961 +18 0.008302512 +19 0.01055849 +20 0.01211439 +21 0.01397699 +22 0.01684146 +23 0.01801328 +24 0.01915102 +25 0.02095577 +26 0.01844655 +27 0.01479199 +28 0.01037733 +29 -0.004593964 +30 -0.02302071 +31 -0.04552436 +32 -0.09523183 +33 -0.1517743 +34 -0.2183265 +35 -0.4048348 +36 -0.7265615 +37 -0.491424 +38 -0.2373318 +39 -0.1726051 +40 -0.1078784 +41 -0.04587534 +42 -0.02713153 +43 -0.008387721 +44 -0.0005399601 +45 0.002519682 +46 0.005579324 +47 0.003356648 +48 0.002076558 +49 0.0007964685 +50 -0.0006012073 +51 -0.002055588 +52 -0.003509968 +53 -0.002946708 +54 -0.004690353 +55 -0.006433997 +56 -0.005733973 +57 -0.008712978 +58 -0.01169198 +59 -0.0109315 +Maximum potential change = 0.00120654 +Maximum charge distribution change = 0.000742398 + +Current early stop count is: 0 + +Starting outer iteration number: 410 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999072 +2 3.997361 +3 0 +4 3.999482 +5 3.996805 +6 0 +7 3.999925 +8 3.995863 +9 0 +10 4.001156 +11 3.994305 +12 0 +13 4.001518 +14 3.992341 +15 0 +16 4.00183 +17 3.989766 +18 0 +19 4.002975 +20 3.985879 +21 0 +22 4.005624 +23 3.97948 +24 0 +25 4.009225 +26 3.968025 +27 0 +28 4.014057 +29 3.940671 +30 0 +31 4.016874 +32 3.834448 +33 0 +34 4.008135 +35 3.063009 +36 0 +37 33.21194 +38 14.6374 +39 28.76269 +40 0 +41 14.09296 +42 28.56575 +43 0 +44 13.82584 +45 28.43897 +46 0 +47 13.78288 +48 28.41206 +49 0 +50 13.80886 +51 28.42063 +52 0 +53 13.81924 +54 28.42178 +55 0 +56 13.83412 +57 28.43183 +58 0 +59 13.83992 +60 28.44943 + +Charge difference profile (A^-1): +1 -0.0002240604 +2 0.001437154 +3 0 +4 -0.0006247447 +5 0.001979654 +6 0 +7 -0.00107662 +8 0.002936029 +9 0 +10 -0.002299235 +11 0.004479693 +12 0 +13 -0.002669379 +14 0.006457797 +15 0 +16 -0.002972538 +17 0.009019048 +18 0 +19 -0.004126172 +20 0.01291998 +21 0 +22 -0.006766592 +23 0.01930477 +24 0 +25 -0.01037709 +26 0.03077322 +27 0 +28 -0.01519967 +29 0.05811383 +30 0 +31 -0.01802587 +32 0.1643511 +33 0 +34 -0.009277737 +35 0.9357754 +36 0 +37 -4.789372 +38 -0.8211025 +39 -0.3373046 +40 0 +41 -0.2826077 +42 -0.14318 +43 0 +44 -0.009536717 +45 -0.0135766 +46 0 +47 0.02747071 +48 0.01051148 +49 0 +50 0.007445387 +51 0.004757356 +52 0 +53 -0.008890758 +54 0.0007897802 +55 0 +56 -0.01782251 +57 -0.00644328 +58 0 +59 -0.02956937 +60 -0.02685784 + + +Inner cycle number 1: +Max det_pot = 0.006643763 + +Inner cycle number 2: +Max det_pot = 0.001430736 + +Inner cycle number 3: +Max det_pot = 0.001295324 + +Inner cycle number 4: +Max det_pot = 0.001172103 + +Inner cycle number 5: +Max det_pot = 0.00106006 + +Inner cycle number 6: +Max det_pot = 0.0009582803 + +Inner cycle number 7: +Max det_pot = 0.0008659051 + +Inner cycle number 8: +Max det_pot = 0.0007821333 + +Inner cycle number 9: +Max det_pot = 0.0007062194 + +Inner cycle number 10: +Max det_pot = 0.0006374719 + +Inner cycle number 11: +Max det_pot = 0.0005752518 + +Inner cycle number 12: +Max det_pot = 0.00051897 + +Inner cycle number 13: +Max det_pot = 0.000468085 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007557956 +1 -0.0007177032 +2 -0.0007411487 +3 -0.0007219294 +4 -0.0005811606 +5 -0.0005357563 +6 -0.0004323867 +7 -0.0001359141 +8 1.34858e-05 +9 0.0002503173 +10 0.0008499471 +11 0.001217181 +12 0.001721826 +13 0.002703808 +14 0.003379449 +15 0.004272564 +16 0.00578615 +17 0.006902938 +18 0.008326476 +19 0.01058418 +20 0.01213705 +21 0.0139948 +22 0.01685307 +23 0.01800971 +24 0.01912745 +25 0.02090746 +26 0.01835815 +27 0.01465588 +28 0.01018592 +29 -0.004860283 +30 -0.02336924 +31 -0.04596114 +32 -0.09577393 +33 -0.1524224 +34 -0.2190776 +35 -0.4057082 +36 -0.727646 +37 -0.492298 +38 -0.2380117 +39 -0.1731233 +40 -0.1082348 +41 -0.0460699 +42 -0.02726298 +43 -0.008456066 +44 -0.0005602494 +45 0.002512665 +46 0.005585578 +47 0.003365282 +48 0.002085119 +49 0.0008049556 +50 -0.0005984969 +51 -0.002054468 +52 -0.00351044 +53 -0.002952037 +54 -0.004697618 +55 -0.006443199 +56 -0.005747074 +57 -0.008727966 +58 -0.01170886 +59 -0.01095131 +Maximum potential change = 0.001205097 +Maximum charge distribution change = 0.0007196287 + +Current early stop count is: 0 + +Starting outer iteration number: 411 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999075 +2 3.997352 +3 0 +4 3.999484 +5 3.996794 +6 0 +7 3.999928 +8 3.995849 +9 0 +10 4.00116 +11 3.994293 +12 0 +13 4.001523 +14 3.992329 +15 0 +16 4.001838 +17 3.989752 +18 0 +19 4.002988 +20 3.985865 +21 0 +22 4.005645 +23 3.979471 +24 0 +25 4.009253 +26 3.968011 +27 0 +28 4.014085 +29 3.94064 +30 0 +31 4.01689 +32 3.834367 +33 0 +34 4.008131 +35 3.062805 +36 0 +37 33.21151 +38 14.63677 +39 28.76264 +40 0 +41 14.0932 +42 28.56595 +43 0 +44 13.82596 +45 28.43904 +46 0 +47 13.78287 +48 28.41207 +49 0 +50 13.80882 +51 28.42062 +52 0 +53 13.81921 +54 28.42177 +55 0 +56 13.83411 +57 28.43182 +58 0 +59 13.8399 +60 28.44941 + +Charge difference profile (A^-1): +1 -0.0002262841 +2 0.001446149 +3 0 +4 -0.0006270205 +5 0.001991049 +6 0 +7 -0.00107938 +8 0.00294953 +9 0 +10 -0.002302947 +11 0.004491696 +12 0 +13 -0.002674871 +14 0.00646994 +15 0 +16 -0.002981182 +17 0.009032531 +18 0 +19 -0.004140055 +20 0.01293375 +21 0 +22 -0.006787668 +23 0.01931397 +24 0 +25 -0.01040474 +26 0.0307877 +27 0 +28 -0.01522754 +29 0.05814516 +30 0 +31 -0.01804197 +32 0.1644321 +33 0 +34 -0.009273661 +35 0.93598 +36 0 +37 -4.788939 +38 -0.8204643 +39 -0.3372498 +40 0 +41 -0.2828496 +42 -0.1433775 +43 0 +44 -0.009653919 +45 -0.0136547 +46 0 +47 0.02747306 +48 0.01050205 +49 0 +50 0.007477724 +51 0.004768935 +52 0 +53 -0.008864129 +54 0.0007997386 +55 0 +56 -0.01780457 +57 -0.006434811 +58 0 +59 -0.02954954 +60 -0.02684448 + + +Inner cycle number 1: +Max det_pot = 0.006641675 + +Inner cycle number 2: +Max det_pot = 0.001429063 + +Inner cycle number 3: +Max det_pot = 0.001293801 + +Inner cycle number 4: +Max det_pot = 0.001170717 + +Inner cycle number 5: +Max det_pot = 0.001058801 + +Inner cycle number 6: +Max det_pot = 0.0009571369 + +Inner cycle number 7: +Max det_pot = 0.0008648678 + +Inner cycle number 8: +Max det_pot = 0.000781193 + +Inner cycle number 9: +Max det_pot = 0.0007053675 + +Inner cycle number 10: +Max det_pot = 0.0006367007 + +Inner cycle number 11: +Max det_pot = 0.000574554 + +Inner cycle number 12: +Max det_pot = 0.0005183391 + +Inner cycle number 13: +Max det_pot = 0.0004675147 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.000752676 +1 -0.0007141493 +2 -0.0007379026 +3 -0.0007185152 +4 -0.00057671 +5 -0.0005313535 +6 -0.0004275016 +7 -0.0001295391 +8 2.010635e-05 +9 0.0002577691 +10 0.0008593592 +11 0.001227557 +12 0.001733743 +13 0.002718549 +14 0.003395816 +15 0.004291004 +16 0.005807968 +17 0.006925897 +18 0.008350392 +19 0.0106097 +20 0.01215956 +21 0.01401241 +22 0.01686433 +23 0.01800577 +24 0.01910344 +25 0.02085856 +26 0.01826917 +27 0.01451915 +28 0.009993806 +29 -0.005127165 +30 -0.02371822 +31 -0.04639832 +32 -0.0963161 +33 -0.1530703 +34 -0.2198283 +35 -0.4065809 +36 -0.7287291 +37 -0.4931714 +38 -0.2386917 +39 -0.1736416 +40 -0.1085915 +41 -0.04626481 +42 -0.02739472 +43 -0.008524633 +44 -0.0005806732 +45 0.002505553 +46 0.005591779 +47 0.003373904 +48 0.002093678 +49 0.0008134527 +50 -0.0005957691 +51 -0.002053333 +52 -0.003510896 +53 -0.002957353 +54 -0.004704871 +55 -0.006452389 +56 -0.005760164 +57 -0.00874294 +58 -0.01172572 +59 -0.0109711 +Maximum potential change = 0.001203665 +Maximum charge distribution change = 0.0007091097 + +Current early stop count is: 0 + +Starting outer iteration number: 412 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999077 +2 3.997348 +3 0 +4 3.999486 +5 3.996789 +6 0 +7 3.999931 +8 3.995844 +9 0 +10 4.001164 +11 3.994289 +12 0 +13 4.001529 +14 3.992325 +15 0 +16 4.001847 +17 3.98975 +18 0 +19 4.003002 +20 3.985865 +21 0 +22 4.005666 +23 3.979475 +24 0 +25 4.009281 +26 3.968014 +27 0 +28 4.014113 +29 3.940629 +30 0 +31 4.016907 +32 3.83431 +33 0 +34 4.008127 +35 3.062622 +36 0 +37 33.21108 +38 14.63613 +39 28.76258 +40 0 +41 14.09344 +42 28.56614 +43 0 +44 13.82607 +45 28.43912 +46 0 +47 13.78287 +48 28.41208 +49 0 +50 13.80879 +51 28.42061 +52 0 +53 13.81918 +54 28.42176 +55 0 +56 13.83409 +57 28.43182 +58 0 +59 13.83988 +60 28.4494 + +Charge difference profile (A^-1): +1 -0.0002285649 +2 0.001450392 +3 0 +4 -0.0006293725 +5 0.001995659 +6 0 +7 -0.001082232 +8 0.002954323 +9 0 +10 -0.00230674 +11 0.004495741 +12 0 +13 -0.002680456 +14 0.006473183 +15 0 +16 -0.002989953 +17 0.009034422 +18 0 +19 -0.004154073 +20 0.01293323 +21 0 +22 -0.006808847 +23 0.01930965 +24 0 +25 -0.01043246 +26 0.03078482 +27 0 +28 -0.0152555 +29 0.05815605 +30 0 +31 -0.01805817 +32 0.1644885 +33 0 +34 -0.009269726 +35 0.9361633 +36 0 +37 -4.788508 +38 -0.8198281 +39 -0.3371949 +40 0 +41 -0.2830905 +42 -0.1435745 +43 0 +44 -0.009771977 +45 -0.01373332 +46 0 +47 0.02747497 +48 0.0104926 +49 0 +50 0.007509751 +51 0.004780282 +52 0 +53 -0.008836996 +54 0.0008099946 +55 0 +56 -0.01778632 +57 -0.006426412 +58 0 +59 -0.02952979 +60 -0.02683097 + + +Inner cycle number 1: +Max det_pot = 0.006639701 + +Inner cycle number 2: +Max det_pot = 0.001427396 + +Inner cycle number 3: +Max det_pot = 0.001292283 + +Inner cycle number 4: +Max det_pot = 0.001169336 + +Inner cycle number 5: +Max det_pot = 0.001057546 + +Inner cycle number 6: +Max det_pot = 0.0009559971 + +Inner cycle number 7: +Max det_pot = 0.0008638338 + +Inner cycle number 8: +Max det_pot = 0.0007802557 + +Inner cycle number 9: +Max det_pot = 0.0007045185 + +Inner cycle number 10: +Max det_pot = 0.000635932 + +Inner cycle number 11: +Max det_pot = 0.0005738586 + +Inner cycle number 12: +Max det_pot = 0.0005177102 + +Inner cycle number 13: +Max det_pot = 0.0004669462 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007495268 +1 -0.0007106052 +2 -0.0007346255 +3 -0.0007150692 +4 -0.0005722811 +5 -0.0005269171 +6 -0.0004225804 +7 -0.0001231914 +8 2.676372e-05 +9 0.0002652588 +10 0.0008687507 +11 0.00123797 +12 0.001745696 +13 0.002733258 +14 0.003412209 +15 0.00430946 +16 0.005829706 +17 0.006948833 +18 0.008374254 +19 0.01063504 +20 0.01218192 +21 0.01402979 +22 0.01687521 +23 0.01800144 +24 0.01907897 +25 0.02080903 +26 0.0181796 +27 0.0143818 +28 0.00980094 +29 -0.005394617 +30 -0.02406767 +31 -0.04683596 +32 -0.09685834 +33 -0.1537181 +34 -0.2205787 +35 -0.4074529 +36 -0.729811 +37 -0.4940441 +38 -0.2393717 +39 -0.1741601 +40 -0.1089484 +41 -0.0464601 +42 -0.02752676 +43 -0.008593422 +44 -0.0006012317 +45 0.002498347 +46 0.005597926 +47 0.003382514 +48 0.002102236 +49 0.0008219594 +50 -0.0005930241 +51 -0.00205218 +52 -0.003511336 +53 -0.002962656 +54 -0.004712111 +55 -0.006461566 +56 -0.005773245 +57 -0.008757899 +58 -0.01174255 +59 -0.01099087 +Maximum potential change = 0.001202238 +Maximum charge distribution change = 0.0007069584 + +Current early stop count is: 0 + +Starting outer iteration number: 413 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999079 +2 3.997347 +3 0 +4 3.999489 +5 3.996789 +6 0 +7 3.999934 +8 3.995844 +9 0 +10 4.001168 +11 3.994289 +12 0 +13 4.001534 +14 3.992327 +15 0 +16 4.001856 +17 3.989755 +18 0 +19 4.003017 +20 3.985873 +21 0 +22 4.005687 +23 3.979486 +24 0 +25 4.009309 +26 3.968025 +27 0 +28 4.014141 +29 3.940628 +30 0 +31 4.016923 +32 3.834266 +33 0 +34 4.008123 +35 3.062449 +36 0 +37 33.21065 +38 14.6355 +39 28.76253 +40 0 +41 14.09368 +42 28.56634 +43 0 +44 13.82619 +45 28.4392 +46 0 +47 13.78287 +48 28.41209 +49 0 +50 13.80876 +51 28.4206 +52 0 +53 13.81916 +54 28.42175 +55 0 +56 13.83407 +57 28.43181 +58 0 +59 13.83986 +60 28.44939 + +Charge difference profile (A^-1): +1 -0.0002308841 +2 0.001451689 +3 0 +4 -0.0006317827 +5 0.00199631 +6 0 +7 -0.001085157 +8 0.002954277 +9 0 +10 -0.002310603 +11 0.0044954 +12 0 +13 -0.002686122 +14 0.00647153 +15 0 +16 -0.002998829 +17 0.009030033 +18 0 +19 -0.004168205 +20 0.01292531 +21 0 +22 -0.006830117 +23 0.01929843 +24 0 +25 -0.01046025 +26 0.03077351 +27 0 +28 -0.01528352 +29 0.05815679 +30 0 +31 -0.01807445 +32 0.1645329 +33 0 +34 -0.00926592 +35 0.936336 +36 0 +37 -4.788082 +38 -0.8191947 +39 -0.3371405 +40 0 +41 -0.2833309 +42 -0.1437714 +43 0 +44 -0.00989064 +45 -0.01381229 +46 0 +47 0.02747643 +48 0.01048287 +49 0 +50 0.007541261 +51 0.004791357 +52 0 +53 -0.00881063 +54 0.0008200397 +55 0 +56 -0.01776824 +57 -0.006418092 +58 0 +59 -0.0295098 +60 -0.02681738 + + +Inner cycle number 1: +Max det_pot = 0.006637842 + +Inner cycle number 2: +Max det_pot = 0.001425736 + +Inner cycle number 3: +Max det_pot = 0.001290771 + +Inner cycle number 4: +Max det_pot = 0.001167961 + +Inner cycle number 5: +Max det_pot = 0.001056296 + +Inner cycle number 6: +Max det_pot = 0.0009548625 + +Inner cycle number 7: +Max det_pot = 0.0008628045 + +Inner cycle number 8: +Max det_pot = 0.0007793227 + +Inner cycle number 9: +Max det_pot = 0.0007036733 + +Inner cycle number 10: +Max det_pot = 0.0006351669 + +Inner cycle number 11: +Max det_pot = 0.0005731663 + +Inner cycle number 12: +Max det_pot = 0.0005170841 + +Inner cycle number 13: +Max det_pot = 0.0004663804 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007463531 +1 -0.000707079 +2 -0.0007313208 +3 -0.0007115952 +4 -0.000567884 +5 -0.0005224515 +6 -0.0004176281 +7 -0.0001168834 +8 3.34525e-05 +9 0.000272782 +10 0.0008781104 +11 0.001248414 +12 0.001757679 +13 0.002747922 +14 0.003428621 +15 0.004327926 +16 0.005851347 +17 0.006971737 +18 0.008398053 +19 0.01066018 +20 0.01220412 +21 0.01404695 +22 0.01688569 +23 0.01799674 +24 0.01905403 +25 0.02075883 +26 0.01808943 +27 0.01424381 +28 0.009607298 +29 -0.005662646 +30 -0.0244176 +31 -0.04727409 +32 -0.09740068 +33 -0.1543657 +34 -0.2213288 +35 -0.4083244 +36 -0.7308916 +37 -0.4949162 +38 -0.2400518 +39 -0.1746788 +40 -0.1093057 +41 -0.04665574 +42 -0.02765909 +43 -0.008662435 +44 -0.0006219254 +45 0.002491046 +46 0.005604018 +47 0.003391111 +48 0.002110793 +49 0.0008304752 +50 -0.000590262 +51 -0.002051011 +52 -0.003511761 +53 -0.002967945 +54 -0.004719338 +55 -0.006470732 +56 -0.005786315 +57 -0.008772844 +58 -0.01175937 +59 -0.01101061 +Maximum potential change = 0.001200817 +Maximum charge distribution change = 0.0007036833 + +Current early stop count is: 0 + +Starting outer iteration number: 414 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999082 +2 3.997348 +3 0 +4 3.999491 +5 3.996792 +6 0 +7 3.999937 +8 3.995849 +9 0 +10 4.001172 +11 3.994294 +12 0 +13 4.00154 +14 3.992333 +15 0 +16 4.001865 +17 3.989765 +18 0 +19 4.003031 +20 3.985888 +21 0 +22 4.005709 +23 3.979503 +24 0 +25 4.009336 +26 3.968043 +27 0 +28 4.014169 +29 3.940636 +30 0 +31 4.016939 +32 3.834231 +33 0 +34 4.008119 +35 3.062285 +36 0 +37 33.21022 +38 14.63486 +39 28.76247 +40 0 +41 14.09392 +42 28.56654 +43 0 +44 13.82631 +45 28.43928 +46 0 +47 13.78287 +48 28.4121 +49 0 +50 13.80873 +51 28.42059 +52 0 +53 13.81913 +54 28.42174 +55 0 +56 13.83405 +57 28.4318 +58 0 +59 13.83984 +60 28.44937 + +Charge difference profile (A^-1): +1 -0.0002332346 +2 0.001450175 +3 0 +4 -0.0006342471 +5 0.001993312 +6 0 +7 -0.001088151 +8 0.002949909 +9 0 +10 -0.002314534 +11 0.00449116 +12 0 +13 -0.002691867 +14 0.006465531 +15 0 +16 -0.003007808 +17 0.009020126 +18 0 +19 -0.004182453 +20 0.01291108 +21 0 +22 -0.006851481 +23 0.0192814 +24 0 +25 -0.0104881 +26 0.03075536 +27 0 +28 -0.01531158 +29 0.05814915 +30 0 +31 -0.01809079 +32 0.1645677 +33 0 +34 -0.009262247 +35 0.9364999 +36 0 +37 -4.787655 +38 -0.818561 +39 -0.337085 +40 0 +41 -0.2835702 +42 -0.1439677 +43 0 +44 -0.01000941 +45 -0.01389143 +46 0 +47 0.02747772 +48 0.01047329 +49 0 +50 0.00757295 +51 0.004802557 +52 0 +53 -0.008783356 +54 0.0008304161 +55 0 +56 -0.01775012 +57 -0.006409811 +58 0 +59 -0.0294901 +60 -0.02680384 + + +Inner cycle number 1: +Max det_pot = 0.006636106 + +Inner cycle number 2: +Max det_pot = 0.00142408 + +Inner cycle number 3: +Max det_pot = 0.001289263 + +Inner cycle number 4: +Max det_pot = 0.001166588 + +Inner cycle number 5: +Max det_pot = 0.001055049 + +Inner cycle number 6: +Max det_pot = 0.0009537301 + +Inner cycle number 7: +Max det_pot = 0.0008617772 + +Inner cycle number 8: +Max det_pot = 0.0007783914 + +Inner cycle number 9: +Max det_pot = 0.0007028297 + +Inner cycle number 10: +Max det_pot = 0.0006344033 + +Inner cycle number 11: +Max det_pot = 0.0005724754 + +Inner cycle number 12: +Max det_pot = 0.0005164593 + +Inner cycle number 13: +Max det_pot = 0.0004658156 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007431603 +1 -0.0007035783 +2 -0.0007279923 +3 -0.0007080977 +4 -0.0005635285 +5 -0.0005179617 +6 -0.00041265 +7 -0.0001106266 +8 4.0167e-05 +9 0.0002803336 +10 0.0008874278 +11 0.001258884 +12 0.001769687 +13 0.002762529 +14 0.003445047 +15 0.004346394 +16 0.005872876 +17 0.006994601 +18 0.008421782 +19 0.01068508 +20 0.01222614 +21 0.01406388 +22 0.01689576 +23 0.01799164 +24 0.01902863 +25 0.02070797 +26 0.01799865 +27 0.01410519 +28 0.009412861 +29 -0.005931261 +30 -0.02476802 +31 -0.04771272 +32 -0.09794311 +33 -0.1550131 +34 -0.2220788 +35 -0.4091951 +36 -0.7319709 +37 -0.4957876 +38 -0.2407319 +39 -0.1751976 +40 -0.1096632 +41 -0.04685175 +42 -0.02779171 +43 -0.008731671 +44 -0.0006427544 +45 0.00248365 +46 0.005610055 +47 0.003399697 +48 0.002119348 +49 0.0008390002 +50 -0.0005874827 +51 -0.002049826 +52 -0.003512168 +53 -0.00297322 +54 -0.004726553 +55 -0.006479885 +56 -0.005799375 +57 -0.008787774 +58 -0.01177617 +59 -0.01103033 +Maximum potential change = 0.001199399 +Maximum charge distribution change = 0.0007041953 + +Current early stop count is: 0 + +Starting outer iteration number: 415 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999084 +2 3.997353 +3 0 +4 3.999494 +5 3.996799 +6 0 +7 3.99994 +8 3.995858 +9 0 +10 4.001176 +11 3.994302 +12 0 +13 4.001546 +14 3.992344 +15 0 +16 4.001874 +17 3.989781 +18 0 +19 4.003045 +20 3.985909 +21 0 +22 4.00573 +23 3.979527 +24 0 +25 4.009364 +26 3.968069 +27 0 +28 4.014197 +29 3.940652 +30 0 +31 4.016956 +32 3.834206 +33 0 +34 4.008116 +35 3.06213 +36 0 +37 33.2098 +38 14.63423 +39 28.76242 +40 0 +41 14.09416 +42 28.56673 +43 0 +44 13.82643 +45 28.43936 +46 0 +47 13.78287 +48 28.41211 +49 0 +50 13.8087 +51 28.42057 +52 0 +53 13.8191 +54 28.42173 +55 0 +56 13.83403 +57 28.43179 +58 0 +59 13.83982 +60 28.44936 + +Charge difference profile (A^-1): +1 -0.0002356267 +2 0.001445477 +3 0 +4 -0.0006367795 +5 0.001986231 +6 0 +7 -0.001091229 +8 0.002940767 +9 0 +10 -0.002318548 +11 0.004482602 +12 0 +13 -0.002697706 +14 0.006454735 +15 0 +16 -0.003016908 +17 0.009004199 +18 0 +19 -0.004196836 +20 0.01289004 +21 0 +22 -0.006872958 +23 0.01925809 +24 0 +25 -0.01051603 +26 0.03072992 +27 0 +28 -0.01533972 +29 0.05813271 +30 0 +31 -0.01810722 +32 0.1645925 +33 0 +34 -0.00925873 +35 0.9366547 +36 0 +37 -4.787231 +38 -0.8179297 +39 -0.3370298 +40 0 +41 -0.2838088 +42 -0.1441638 +43 0 +44 -0.0101286 +45 -0.01397085 +46 0 +47 0.02747889 +48 0.01046362 +49 0 +50 0.007604791 +51 0.004813892 +52 0 +53 -0.008756151 +54 0.0008408285 +55 0 +56 -0.0177316 +57 -0.006401355 +58 0 +59 -0.02947024 +60 -0.02679026 + + +Inner cycle number 1: +Max det_pot = 0.006634506 + +Inner cycle number 2: +Max det_pot = 0.001422431 + +Inner cycle number 3: +Max det_pot = 0.001287761 + +Inner cycle number 4: +Max det_pot = 0.001165222 + +Inner cycle number 5: +Max det_pot = 0.001053807 + +Inner cycle number 6: +Max det_pot = 0.0009526027 + +Inner cycle number 7: +Max det_pot = 0.0008607545 + +Inner cycle number 8: +Max det_pot = 0.0007774644 + +Inner cycle number 9: +Max det_pot = 0.00070199 + +Inner cycle number 10: +Max det_pot = 0.000633643 + +Inner cycle number 11: +Max det_pot = 0.0005717876 + +Inner cycle number 12: +Max det_pot = 0.0005158374 + +Inner cycle number 13: +Max det_pot = 0.0004652534 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007399546 +1 -0.0007001125 +2 -0.0007246445 +3 -0.0007045813 +4 -0.0005592259 +5 -0.0005134532 +6 -0.0004076517 +7 -0.0001044343 +8 4.690097e-05 +9 0.0002879083 +10 0.000896691 +11 0.001269375 +12 0.001781715 +13 0.002777066 +14 0.00346148 +15 0.004364858 +16 0.005894276 +17 0.007017416 +18 0.00844543 +19 0.01070974 +20 0.01224798 +21 0.01408056 +22 0.0169054 +23 0.01798615 +24 0.01900274 +25 0.02065641 +26 0.01790727 +27 0.01396592 +28 0.009217608 +29 -0.006200471 +30 -0.02511893 +31 -0.0481519 +32 -0.09848565 +33 -0.1556603 +34 -0.2228285 +35 -0.4100653 +36 -0.733049 +37 -0.4966584 +38 -0.2414121 +39 -0.1757166 +40 -0.1100211 +41 -0.04704813 +42 -0.02792463 +43 -0.008801131 +44 -0.0006637191 +45 0.002476159 +46 0.005616036 +47 0.00340827 +48 0.002127902 +49 0.0008475347 +50 -0.0005846863 +51 -0.002048623 +52 -0.00351256 +53 -0.002978482 +54 -0.004733754 +55 -0.006489026 +56 -0.005812425 +57 -0.00880269 +58 -0.01179296 +59 -0.01105003 +Maximum potential change = 0.001197987 +Maximum charge distribution change = 0.0007013728 + +Current early stop count is: 0 + +Starting outer iteration number: 416 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999086 +2 3.997362 +3 0 +4 3.999497 +5 3.996811 +6 0 +7 3.999943 +8 3.995873 +9 0 +10 4.00118 +11 3.994316 +12 0 +13 4.001552 +14 3.992361 +15 0 +16 4.001883 +17 3.989804 +18 0 +19 4.00306 +20 3.985938 +21 0 +22 4.005752 +23 3.979558 +24 0 +25 4.009392 +26 3.968103 +27 0 +28 4.014225 +29 3.940679 +30 0 +31 4.016972 +32 3.834193 +33 0 +34 4.008113 +35 3.061986 +36 0 +37 33.20938 +38 14.6336 +39 28.76236 +40 0 +41 14.09439 +42 28.56693 +43 0 +44 13.82655 +45 28.43944 +46 0 +47 13.78287 +48 28.41212 +49 0 +50 13.80867 +51 28.42056 +52 0 +53 13.81908 +54 28.42172 +55 0 +56 13.83401 +57 28.43178 +58 0 +59 13.8398 +60 28.44935 + +Charge difference profile (A^-1): +1 -0.0002380676 +2 0.001436868 +3 0 +4 -0.0006393892 +5 0.001974148 +6 0 +7 -0.001094402 +8 0.002925803 +9 0 +10 -0.002322656 +11 0.004468752 +12 0 +13 -0.002703652 +14 0.006438077 +15 0 +16 -0.003026141 +17 0.008980992 +18 0 +19 -0.004211364 +20 0.01286075 +21 0 +22 -0.00689456 +23 0.01922717 +24 0 +25 -0.01054406 +26 0.03069565 +27 0 +28 -0.01536795 +29 0.05810592 +30 0 +31 -0.01812377 +32 0.1646055 +33 0 +34 -0.009255385 +35 0.9367986 +36 0 +37 -4.786805 +38 -0.8172969 +39 -0.3369731 +40 0 +41 -0.2840466 +42 -0.1443595 +43 0 +44 -0.01024851 +45 -0.01405079 +46 0 +47 0.02747929 +48 0.0104536 +49 0 +50 0.007635967 +51 0.004824841 +52 0 +53 -0.008729121 +54 0.0008511717 +55 0 +56 -0.01771276 +57 -0.00639266 +58 0 +59 -0.02945062 +60 -0.02677686 + + +Inner cycle number 1: +Max det_pot = 0.006633055 + +Inner cycle number 2: +Max det_pot = 0.001420784 + +Inner cycle number 3: +Max det_pot = 0.001286261 + +Inner cycle number 4: +Max det_pot = 0.001163858 + +Inner cycle number 5: +Max det_pot = 0.001052567 + +Inner cycle number 6: +Max det_pot = 0.0009514772 + +Inner cycle number 7: +Max det_pot = 0.0008597335 + +Inner cycle number 8: +Max det_pot = 0.0007765389 + +Inner cycle number 9: +Max det_pot = 0.0007011516 + +Inner cycle number 10: +Max det_pot = 0.0006328841 + +Inner cycle number 11: +Max det_pot = 0.0005711009 + +Inner cycle number 12: +Max det_pot = 0.0005152164 + +Inner cycle number 13: +Max det_pot = 0.0004646922 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007367425 +1 -0.0006966937 +2 -0.0007212823 +3 -0.0007010515 +4 -0.000554991 +5 -0.0005089323 +6 -0.0004026397 +7 -9.832347e-05 +8 5.364741e-05 +9 0.0002954997 +10 0.0009058844 +11 0.001279879 +12 0.001793755 +13 0.002791516 +14 0.003477911 +15 0.004383308 +16 0.005915526 +17 0.007040174 +18 0.008468989 +19 0.01073413 +20 0.01226963 +21 0.01409699 +22 0.01691458 +23 0.01798024 +24 0.01897637 +25 0.02060414 +26 0.01781526 +27 0.01382598 +28 0.009021512 +29 -0.006470286 +30 -0.02547034 +31 -0.04859163 +32 -0.09902832 +33 -0.1563075 +34 -0.223578 +35 -0.410935 +36 -0.7341257 +37 -0.4975286 +38 -0.2420923 +39 -0.1762357 +40 -0.1103792 +41 -0.04724486 +42 -0.02805784 +43 -0.008870815 +44 -0.0006848198 +45 0.002468571 +46 0.005621962 +47 0.00341683 +48 0.002136454 +49 0.0008560778 +50 -0.000581873 +51 -0.002047404 +52 -0.003512935 +53 -0.002983731 +54 -0.004740943 +55 -0.006498155 +56 -0.005825465 +57 -0.008817592 +58 -0.01180972 +59 -0.01106971 +Maximum potential change = 0.001196578 +Maximum charge distribution change = 0.000703178 + +Current early stop count is: 0 + +Starting outer iteration number: 417 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999089 +2 3.997376 +3 0 +4 3.999499 +5 3.996829 +6 0 +7 3.999946 +8 3.995896 +9 0 +10 4.001184 +11 3.994337 +12 0 +13 4.001558 +14 3.992385 +15 0 +16 4.001893 +17 3.989837 +18 0 +19 4.003074 +20 3.985978 +21 0 +22 4.005773 +23 3.979599 +24 0 +25 4.009421 +26 3.968149 +27 0 +28 4.014253 +29 3.94072 +30 0 +31 4.016989 +32 3.834196 +33 0 +34 4.008109 +35 3.061857 +36 0 +37 33.20895 +38 14.63297 +39 28.7623 +40 0 +41 14.09463 +42 28.56712 +43 0 +44 13.82667 +45 28.43952 +46 0 +47 13.78287 +48 28.41213 +49 0 +50 13.80863 +51 28.42055 +52 0 +53 13.81905 +54 28.42171 +55 0 +56 13.83399 +57 28.43177 +58 0 +59 13.83978 +60 28.44933 + +Charge difference profile (A^-1): +1 -0.0002405774 +2 0.001423043 +3 0 +4 -0.0006421028 +5 0.001955381 +6 0 +7 -0.0010977 +8 0.002903055 +9 0 +10 -0.002326886 +11 0.004447872 +12 0 +13 -0.002709734 +14 0.006413603 +15 0 +16 -0.003035544 +17 0.008947988 +18 0 +19 -0.004226081 +20 0.01282042 +21 0 +22 -0.006916328 +23 0.01918608 +24 0 +25 -0.01057223 +26 0.03064965 +27 0 +28 -0.01539632 +29 0.05806499 +30 0 +31 -0.01814048 +32 0.1646026 +33 0 +34 -0.009252266 +35 0.936928 +36 0 +37 -4.786382 +38 -0.8166648 +39 -0.3369159 +40 0 +41 -0.2842836 +42 -0.1445549 +43 0 +44 -0.01036847 +45 -0.01413078 +46 0 +47 0.02747987 +48 0.01044361 +49 0 +50 0.007666699 +51 0.004835557 +52 0 +53 -0.008701867 +54 0.0008617271 +55 0 +56 -0.01769373 +57 -0.006383949 +58 0 +59 -0.02943056 +60 -0.0267632 + + +Inner cycle number 1: +Max det_pot = 0.006631783 + +Inner cycle number 2: +Max det_pot = 0.001419143 + +Inner cycle number 3: +Max det_pot = 0.001284767 + +Inner cycle number 4: +Max det_pot = 0.001162499 + +Inner cycle number 5: +Max det_pot = 0.001051332 + +Inner cycle number 6: +Max det_pot = 0.000950356 + +Inner cycle number 7: +Max det_pot = 0.0008587164 + +Inner cycle number 8: +Max det_pot = 0.0007756169 + +Inner cycle number 9: +Max det_pot = 0.0007003165 + +Inner cycle number 10: +Max det_pot = 0.0006321281 + +Inner cycle number 11: +Max det_pot = 0.0005704169 + +Inner cycle number 12: +Max det_pot = 0.0005145979 + +Inner cycle number 13: +Max det_pot = 0.0004641331 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007335321 +1 -0.0006933385 +2 -0.0007179116 +3 -0.0006975148 +4 -0.0005508444 +5 -0.0005044064 +6 -0.000397622 +7 -9.231823e-05 +8 6.039796e-05 +9 0.0003031005 +10 0.0009149861 +11 0.001290389 +12 0.001805799 +13 0.002805855 +14 0.003494332 +15 0.004401734 +16 0.005936594 +17 0.007062861 +18 0.008492447 +19 0.01075821 +20 0.01229108 +21 0.01411316 +22 0.01692328 +23 0.01797391 +24 0.01894949 +25 0.02055112 +26 0.01772261 +27 0.01368538 +28 0.008824531 +29 -0.006740719 +30 -0.02582227 +31 -0.04903197 +32 -0.09957113 +33 -0.1569545 +34 -0.2243274 +35 -0.4118041 +36 -0.7352013 +37 -0.4983981 +38 -0.2427725 +39 -0.176755 +40 -0.1107376 +41 -0.04744196 +42 -0.02819134 +43 -0.008940723 +44 -0.0007060567 +45 0.002460888 +46 0.005627832 +47 0.003425378 +48 0.002145003 +49 0.0008646288 +50 -0.0005790429 +51 -0.002046169 +52 -0.003513294 +53 -0.002988965 +54 -0.004748118 +55 -0.00650727 +56 -0.005838494 +57 -0.008832478 +58 -0.01182646 +59 -0.01108936 +Maximum potential change = 0.001195174 +Maximum charge distribution change = 0.0007023298 + +Current early stop count is: 0 + +Starting outer iteration number: 418 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999092 +2 3.997396 +3 0 +4 3.999502 +5 3.996857 +6 0 +7 3.99995 +8 3.995929 +9 0 +10 4.001188 +11 3.994367 +12 0 +13 4.001564 +14 3.99242 +15 0 +16 4.001902 +17 3.989883 +18 0 +19 4.003089 +20 3.986033 +21 0 +22 4.005795 +23 3.979654 +24 0 +25 4.009449 +26 3.968211 +27 0 +28 4.014282 +29 3.94078 +30 0 +31 4.017006 +32 3.834221 +33 0 +34 4.008107 +35 3.061747 +36 0 +37 33.20853 +38 14.63234 +39 28.76225 +40 0 +41 14.09487 +42 28.56732 +43 0 +44 13.82679 +45 28.4396 +46 0 +47 13.78287 +48 28.41214 +49 0 +50 13.8086 +51 28.42054 +52 0 +53 13.81902 +54 28.4217 +55 0 +56 13.83398 +57 28.43176 +58 0 +59 13.83976 +60 28.44932 + +Charge difference profile (A^-1): +1 -0.0002431774 +2 0.001402231 +3 0 +4 -0.0006449505 +5 0.001927641 +6 0 +7 -0.001101158 +8 0.002869837 +9 0 +10 -0.002331271 +11 0.004417582 +12 0 +13 -0.00271599 +14 0.006378638 +15 0 +16 -0.003045165 +17 0.008901736 +18 0 +19 -0.004241038 +20 0.01276519 +21 0 +22 -0.006938309 +23 0.01913135 +24 0 +25 -0.0106006 +26 0.03058787 +27 0 +28 -0.01542491 +29 0.05800469 +30 0 +31 -0.01815744 +32 0.1645778 +33 0 +34 -0.009249441 +35 0.9370379 +36 0 +37 -4.78596 +38 -0.8160342 +39 -0.3368586 +40 0 +41 -0.2845199 +42 -0.1447501 +43 0 +44 -0.01048904 +45 -0.01421106 +46 0 +47 0.02747979 +48 0.01043317 +49 0 +50 0.007696687 +51 0.004845911 +52 0 +53 -0.008675321 +54 0.0008719983 +55 0 +56 -0.0176751 +57 -0.006375382 +58 0 +59 -0.02941047 +60 -0.02674943 + + +Inner cycle number 1: +Max det_pot = 0.00663073 + +Inner cycle number 2: +Max det_pot = 0.001417509 + +Inner cycle number 3: +Max det_pot = 0.001283279 + +Inner cycle number 4: +Max det_pot = 0.001161145 + +Inner cycle number 5: +Max det_pot = 0.001050102 + +Inner cycle number 6: +Max det_pot = 0.0009492392 + +Inner cycle number 7: +Max det_pot = 0.0008577033 + +Inner cycle number 8: +Max det_pot = 0.0007746986 + +Inner cycle number 9: +Max det_pot = 0.0006994846 + +Inner cycle number 10: +Max det_pot = 0.0006313751 + +Inner cycle number 11: +Max det_pot = 0.0005697356 + +Inner cycle number 12: +Max det_pot = 0.0005139818 + +Inner cycle number 13: +Max det_pot = 0.0004635763 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007303334 +1 -0.0006900701 +2 -0.0007145398 +3 -0.0006939792 +4 -0.000546815 +5 -0.0004998846 +6 -0.000392608 +7 -8.645222e-05 +8 6.714235e-05 +9 0.0003107015 +10 0.000923966 +11 0.001300895 +12 0.001817838 +13 0.002820047 +14 0.003510731 +15 0.004420125 +16 0.005957438 +17 0.007085465 +18 0.008515788 +19 0.01078195 +20 0.0123123 +21 0.01412905 +22 0.01693146 +23 0.01796715 +24 0.0189221 +25 0.02049729 +26 0.01762932 +27 0.01354409 +28 0.008626607 +29 -0.007011786 +30 -0.02617474 +31 -0.04947299 +32 -0.1001141 +33 -0.1576014 +34 -0.2250769 +35 -0.4126727 +36 -0.7362755 +37 -0.499267 +38 -0.2434528 +39 -0.1772745 +40 -0.1110962 +41 -0.04763942 +42 -0.02832514 +43 -0.009010856 +44 -0.0007274302 +45 0.002453107 +46 0.005633645 +47 0.003433912 +48 0.00215355 +49 0.0008731869 +50 -0.0005761963 +51 -0.002044917 +52 -0.003513638 +53 -0.002994187 +54 -0.004755279 +55 -0.006516372 +56 -0.005851513 +57 -0.00884735 +58 -0.01184319 +59 -0.01110899 +Maximum potential change = 0.001193775 +Maximum charge distribution change = 0.0007006108 + +Current early stop count is: 0 + +Starting outer iteration number: 419 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999094 +2 3.997426 +3 0 +4 3.999505 +5 3.996896 +6 0 +7 3.999953 +8 3.995975 +9 0 +10 4.001193 +11 3.99441 +12 0 +13 4.001571 +14 3.992468 +15 0 +16 4.001912 +17 3.989946 +18 0 +19 4.003105 +20 3.986108 +21 0 +22 4.005818 +23 3.979726 +24 0 +25 4.009478 +26 3.968293 +27 0 +28 4.014311 +29 3.940865 +30 0 +31 4.017023 +32 3.834274 +33 0 +34 4.008104 +35 3.061662 +36 0 +37 33.20811 +38 14.63171 +39 28.76219 +40 0 +41 14.0951 +42 28.56751 +43 0 +44 13.82691 +45 28.43968 +46 0 +47 13.78287 +48 28.41215 +49 0 +50 13.80858 +51 28.42053 +52 0 +53 13.819 +54 28.42169 +55 0 +56 13.83396 +57 28.43176 +58 0 +59 13.83974 +60 28.44931 + +Charge difference profile (A^-1): +1 -0.0002459042 +2 0.00137256 +3 0 +4 -0.0006479808 +5 0.001888507 +6 0 +7 -0.001104831 +8 0.002823307 +9 0 +10 -0.002335865 +11 0.004375338 +12 0 +13 -0.002722476 +14 0.006330337 +15 0 +16 -0.00305507 +17 0.008838616 +18 0 +19 -0.004256309 +20 0.01269098 +21 0 +22 -0.006960576 +23 0.01905922 +24 0 +25 -0.01062925 +26 0.03050596 +27 0 +28 -0.01545381 +29 0.05791963 +30 0 +31 -0.01817476 +32 0.164525 +33 0 +34 -0.009247006 +35 0.9371229 +36 0 +37 -4.785543 +38 -0.815406 +39 -0.3368016 +40 0 +41 -0.2847553 +42 -0.144945 +43 0 +44 -0.01060985 +45 -0.01429153 +46 0 +47 0.02747962 +48 0.01042268 +49 0 +50 0.007726077 +51 0.004856048 +52 0 +53 -0.008648721 +54 0.000882145 +55 0 +56 -0.01765706 +57 -0.006367094 +58 0 +59 -0.0293908 +60 -0.02673589 + + +Inner cycle number 1: +Max det_pot = 0.006629947 + +Inner cycle number 2: +Max det_pot = 0.001415883 + +Inner cycle number 3: +Max det_pot = 0.001281798 + +Inner cycle number 4: +Max det_pot = 0.001159798 + +Inner cycle number 5: +Max det_pot = 0.001048878 + +Inner cycle number 6: +Max det_pot = 0.0009481276 + +Inner cycle number 7: +Max det_pot = 0.0008566949 + +Inner cycle number 8: +Max det_pot = 0.0007737846 + +Inner cycle number 9: +Max det_pot = 0.0006986567 + +Inner cycle number 10: +Max det_pot = 0.0006306256 + +Inner cycle number 11: +Max det_pot = 0.0005690576 + +Inner cycle number 12: +Max det_pot = 0.0005133687 + +Inner cycle number 13: +Max det_pot = 0.0004630221 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007271587 +1 -0.000686918 +2 -0.000711176 +3 -0.0006904548 +4 -0.0005429397 +5 -0.0004953783 +6 -0.0003876097 +7 -8.076841e-05 +8 7.38679e-05 +9 0.0003182914 +10 0.0009327853 +11 0.001311385 +12 0.00182986 +13 0.002834051 +14 0.003527095 +15 0.004438464 +16 0.005978003 +17 0.007107968 +18 0.008538996 +19 0.01080526 +20 0.01233329 +21 0.01414465 +22 0.01693904 +23 0.01795993 +24 0.01889418 +25 0.02044261 +26 0.01753535 +27 0.0134021 +28 0.008427661 +29 -0.007283509 +30 -0.02652777 +31 -0.04991477 +32 -0.1006572 +33 -0.1582483 +34 -0.2258264 +35 -0.4135409 +36 -0.7373485 +37 -0.5001353 +38 -0.2441331 +39 -0.1777941 +40 -0.1114552 +41 -0.04783725 +42 -0.02845923 +43 -0.009081215 +44 -0.0007489404 +45 0.002445231 +46 0.005639402 +47 0.003442434 +48 0.002162092 +49 0.0008817513 +50 -0.0005733333 +51 -0.00204365 +52 -0.003513966 +53 -0.002999394 +54 -0.004762429 +55 -0.006525463 +56 -0.005864522 +57 -0.008862208 +58 -0.01185989 +59 -0.0111286 +Maximum potential change = 0.001192383 +Maximum charge distribution change = 0.0006979972 + +Current early stop count is: 0 + +Starting outer iteration number: 420 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999097 +2 3.997465 +3 0 +4 3.999508 +5 3.996948 +6 0 +7 3.999957 +8 3.996036 +9 0 +10 4.001198 +11 3.994465 +12 0 +13 4.001578 +14 3.992531 +15 0 +16 4.001922 +17 3.990028 +18 0 +19 4.00312 +20 3.986203 +21 0 +22 4.00584 +23 3.979817 +24 0 +25 4.009507 +26 3.968397 +27 0 +28 4.01434 +29 3.940977 +30 0 +31 4.017041 +32 3.834357 +33 0 +34 4.008102 +35 3.061604 +36 0 +37 33.2077 +38 14.63108 +39 28.76213 +40 0 +41 14.09534 +42 28.56771 +43 0 +44 13.82703 +45 28.43976 +46 0 +47 13.78287 +48 28.41216 +49 0 +50 13.80855 +51 28.42052 +52 0 +53 13.81897 +54 28.42168 +55 0 +56 13.83394 +57 28.43175 +58 0 +59 13.83972 +60 28.44929 + +Charge difference profile (A^-1): +1 -0.0002488132 +2 0.001333296 +3 0 +4 -0.0006512587 +5 0.00183701 +6 0 +7 -0.001108789 +8 0.002762304 +9 0 +10 -0.002340735 +11 0.004320097 +12 0 +13 -0.002729265 +14 0.006267534 +15 0 +16 -0.003065339 +17 0.00875713 +18 0 +19 -0.004271979 +20 0.01259605 +21 0 +22 -0.006983212 +23 0.0189681 +24 0 +25 -0.01065825 +26 0.03040202 +27 0 +28 -0.01548311 +29 0.05780748 +30 0 +31 -0.01819255 +32 0.1644415 +33 0 +34 -0.009245061 +35 0.9371807 +36 0 +37 -4.785132 +38 -0.8147817 +39 -0.3367454 +40 0 +41 -0.2849902 +42 -0.1451396 +43 0 +44 -0.01073137 +45 -0.01437229 +46 0 +47 0.02747943 +48 0.01041207 +49 0 +50 0.007755062 +51 0.004866016 +52 0 +53 -0.008622253 +54 0.000892214 +55 0 +56 -0.01763956 +57 -0.00635905 +58 0 +59 -0.0293714 +60 -0.02672249 + + +Inner cycle number 1: +Max det_pot = 0.006629486 + +Inner cycle number 2: +Max det_pot = 0.001414266 + +Inner cycle number 3: +Max det_pot = 0.001280325 + +Inner cycle number 4: +Max det_pot = 0.001158458 + +Inner cycle number 5: +Max det_pot = 0.001047661 + +Inner cycle number 6: +Max det_pot = 0.0009470224 + +Inner cycle number 7: +Max det_pot = 0.0008556924 + +Inner cycle number 8: +Max det_pot = 0.0007728758 + +Inner cycle number 9: +Max det_pot = 0.0006978336 + +Inner cycle number 10: +Max det_pot = 0.0006298805 + +Inner cycle number 11: +Max det_pot = 0.0005683834 + +Inner cycle number 12: +Max det_pot = 0.000512759 + +Inner cycle number 13: +Max det_pot = 0.0004624711 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007240226 +1 -0.0006839126 +2 -0.0007078309 +3 -0.0006869535 +4 -0.0005392566 +5 -0.0004909008 +6 -0.0003826413 +7 -7.53114e-05 +8 8.055982e-05 +9 0.0003258568 +10 0.0009414037 +11 0.001321846 +12 0.001841849 +13 0.00284782 +14 0.003543407 +15 0.004456734 +16 0.005998231 +17 0.007130349 +18 0.008562049 +19 0.0108281 +20 0.01235401 +21 0.01415993 +22 0.01694598 +23 0.01795224 +24 0.0188657 +25 0.02038699 +26 0.0174407 +27 0.01325938 +28 0.008227613 +29 -0.007555913 +30 -0.02688138 +31 -0.05035741 +32 -0.1012006 +33 -0.1588951 +34 -0.226576 +35 -0.4144088 +36 -0.7384203 +37 -0.5010029 +38 -0.2448134 +39 -0.1783139 +40 -0.1118144 +41 -0.04803543 +42 -0.02859361 +43 -0.0091518 +44 -0.0007705876 +45 0.002437257 +46 0.005645102 +47 0.003450942 +48 0.002170632 +49 0.0008903215 +50 -0.0005704541 +51 -0.002042366 +52 -0.003514278 +53 -0.003004589 +54 -0.004769565 +55 -0.006534542 +56 -0.005877521 +57 -0.008877051 +58 -0.01187658 +59 -0.01114819 +Maximum potential change = 0.001190999 +Maximum charge distribution change = 0.000693708 + +Current early stop count is: 0 + +Starting outer iteration number: 421 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9991 +2 3.99751 +3 0 +4 3.999512 +5 3.997007 +6 0 +7 3.999961 +8 3.996106 +9 0 +10 4.001203 +11 3.994528 +12 0 +13 4.001585 +14 3.992603 +15 0 +16 4.001933 +17 3.990121 +18 0 +19 4.003136 +20 3.986311 +21 0 +22 4.005863 +23 3.97992 +24 0 +25 4.009536 +26 3.968515 +27 0 +28 4.01437 +29 3.941107 +30 0 +31 4.017059 +32 3.83446 +33 0 +34 4.008101 +35 3.061564 +36 0 +37 33.20729 +38 14.63046 +39 28.76208 +40 0 +41 14.09557 +42 28.5679 +43 0 +44 13.82715 +45 28.43984 +46 0 +47 13.78287 +48 28.41217 +49 0 +50 13.80852 +51 28.42051 +52 0 +53 13.81894 +54 28.42167 +55 0 +56 13.83392 +57 28.43174 +58 0 +59 13.8397 +60 28.44928 + +Charge difference profile (A^-1): +1 -0.0002519376 +2 0.001288138 +3 0 +4 -0.0006548128 +5 0.001777869 +6 0 +7 -0.001113056 +8 0.002692277 +9 0 +10 -0.002345915 +11 0.004256749 +12 0 +13 -0.002736383 +14 0.006195676 +15 0 +16 -0.003075984 +17 0.008664119 +18 0 +19 -0.004288055 +20 0.01248803 +21 0 +22 -0.007006235 +23 0.01886496 +24 0 +25 -0.01068763 +26 0.03028398 +27 0 +28 -0.01551281 +29 0.05767795 +30 0 +31 -0.01821077 +32 0.1643382 +33 0 +34 -0.009243603 +35 0.937221 +36 0 +37 -4.784723 +38 -0.8141585 +39 -0.336689 +40 0 +41 -0.2852242 +42 -0.145334 +43 0 +44 -0.01085373 +45 -0.01445351 +46 0 +47 0.02747832 +48 0.01040087 +49 0 +50 0.007783011 +51 0.004875623 +52 0 +53 -0.008596204 +54 0.0009018212 +55 0 +56 -0.0176228 +57 -0.006351246 +58 0 +59 -0.02935219 +60 -0.02670927 + + +Inner cycle number 1: +Max det_pot = 0.006629344 + +Inner cycle number 2: +Max det_pot = 0.001412654 + +Inner cycle number 3: +Max det_pot = 0.001278858 + +Inner cycle number 4: +Max det_pot = 0.001157124 + +Inner cycle number 5: +Max det_pot = 0.001046448 + +Inner cycle number 6: +Max det_pot = 0.0009459214 + +Inner cycle number 7: +Max det_pot = 0.0008546937 + +Inner cycle number 8: +Max det_pot = 0.0007719706 + +Inner cycle number 9: +Max det_pot = 0.0006970136 + +Inner cycle number 10: +Max det_pot = 0.0006291382 + +Inner cycle number 11: +Max det_pot = 0.0005677118 + +Inner cycle number 12: +Max det_pot = 0.0005121518 + +Inner cycle number 13: +Max det_pot = 0.0004619222 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007209386 +1 -0.0006810674 +2 -0.000704515 +3 -0.0006834869 +4 -0.0005357816 +5 -0.0004864649 +6 -0.0003777164 +7 -7.010018e-05 +8 8.720394e-05 +9 0.0003333844 +10 0.0009498041 +11 0.001332262 +12 0.001853792 +13 0.002861337 +14 0.003559652 +15 0.004474918 +16 0.006018098 +17 0.00715259 +18 0.008584928 +19 0.01085043 +20 0.01237445 +21 0.01417488 +22 0.01695225 +23 0.01794406 +24 0.01883665 +25 0.0203304 +26 0.01734533 +27 0.0131159 +28 0.008026427 +29 -0.007829022 +30 -0.0272356 +31 -0.05080095 +32 -0.1017442 +33 -0.1595419 +34 -0.2273259 +35 -0.4152764 +36 -0.7394908 +37 -0.5018699 +38 -0.2454938 +39 -0.1788339 +40 -0.1121739 +41 -0.04823397 +42 -0.02872829 +43 -0.009222611 +44 -0.0007923723 +45 0.002429186 +46 0.005650744 +47 0.003459436 +48 0.002179166 +49 0.0008988963 +50 -0.0005675589 +51 -0.002041067 +52 -0.003514576 +53 -0.00300977 +54 -0.004776691 +55 -0.006543612 +56 -0.00589051 +57 -0.008891881 +58 -0.01189325 +59 -0.01116775 +Maximum potential change = 0.00118962 +Maximum charge distribution change = 0.0006924425 + +Current early stop count is: 0 + +Starting outer iteration number: 422 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999104 +2 3.99755 +3 0 +4 3.999516 +5 3.997059 +6 0 +7 3.999966 +8 3.996168 +9 0 +10 4.001208 +11 3.994584 +12 0 +13 4.001592 +14 3.992666 +15 0 +16 4.001944 +17 3.990203 +18 0 +19 4.003153 +20 3.986407 +21 0 +22 4.005887 +23 3.980013 +24 0 +25 4.009566 +26 3.968621 +27 0 +28 4.0144 +29 3.941222 +30 0 +31 4.017078 +32 3.834549 +33 0 +34 4.0081 +35 3.06151 +36 0 +37 33.20688 +38 14.62984 +39 28.76202 +40 0 +41 14.0958 +42 28.5681 +43 0 +44 13.82728 +45 28.43992 +46 0 +47 13.78287 +48 28.41218 +49 0 +50 13.80849 +51 28.4205 +52 0 +53 13.81892 +54 28.42166 +55 0 +56 13.83391 +57 28.43173 +58 0 +59 13.83968 +60 28.44927 + +Charge difference profile (A^-1): +1 -0.0002552262 +2 0.001248876 +3 0 +4 -0.0006585611 +5 0.001726142 +6 0 +7 -0.001117526 +8 0.002630646 +9 0 +10 -0.002351319 +11 0.004200922 +12 0 +13 -0.002743727 +14 0.006132185 +15 0 +16 -0.003086857 +17 0.008581499 +18 0 +19 -0.004304365 +20 0.01239134 +21 0 +22 -0.007029496 +23 0.01877213 +24 0 +25 -0.0107172 +26 0.03017736 +27 0 +28 -0.01554267 +29 0.05756244 +30 0 +31 -0.01822915 +32 0.1642501 +33 0 +34 -0.009242397 +35 0.9372747 +36 0 +37 -4.784313 +38 -0.8135354 +39 -0.3366319 +40 0 +41 -0.2854574 +42 -0.1455279 +43 0 +44 -0.01097592 +45 -0.01453469 +46 0 +47 0.02747731 +48 0.01038971 +49 0 +50 0.007811213 +51 0.004885452 +52 0 +53 -0.008570207 +54 0.0009111964 +55 0 +56 -0.01760643 +57 -0.006343533 +58 0 +59 -0.02933352 +60 -0.02669666 + + +Inner cycle number 1: +Max det_pot = 0.006629399 + +Inner cycle number 2: +Max det_pot = 0.001411048 + +Inner cycle number 3: +Max det_pot = 0.001277395 + +Inner cycle number 4: +Max det_pot = 0.001155793 + +Inner cycle number 5: +Max det_pot = 0.001045239 + +Inner cycle number 6: +Max det_pot = 0.0009448238 + +Inner cycle number 7: +Max det_pot = 0.000853698 + +Inner cycle number 8: +Max det_pot = 0.0007710681 + +Inner cycle number 9: +Max det_pot = 0.0006961962 + +Inner cycle number 10: +Max det_pot = 0.0006283982 + +Inner cycle number 11: +Max det_pot = 0.0005670424 + +Inner cycle number 12: +Max det_pot = 0.0005115464 + +Inner cycle number 13: +Max det_pot = 0.0004613751 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007179131 +1 -0.0006783471 +2 -0.0007012339 +3 -0.0006800613 +4 -0.0005324688 +5 -0.0004820773 +6 -0.0003728426 +7 -6.508188e-05 +8 9.379288e-05 +9 0.0003408666 +10 0.0009580335 +11 0.001342629 +12 0.00186568 +13 0.002874652 +14 0.00357582 +15 0.004493006 +16 0.006037669 +17 0.00717468 +18 0.00860762 +19 0.01087232 +20 0.0123946 +21 0.01418949 +22 0.01695791 +23 0.01793537 +24 0.01880701 +25 0.02027294 +26 0.01724924 +27 0.01297166 +28 0.007824199 +29 -0.008102852 +30 -0.02759045 +31 -0.05124528 +32 -0.1022881 +33 -0.1601888 +34 -0.228076 +35 -0.4161435 +36 -0.7405601 +37 -0.5027363 +38 -0.2461742 +39 -0.179354 +40 -0.1125337 +41 -0.04843287 +42 -0.02886326 +43 -0.009293649 +44 -0.0008142945 +45 0.002421017 +46 0.005656328 +47 0.003467916 +48 0.002187696 +49 0.0009074761 +50 -0.0005646477 +51 -0.002039753 +52 -0.003514859 +53 -0.003014938 +54 -0.004783805 +55 -0.006552671 +56 -0.005903489 +57 -0.008906697 +58 -0.0119099 +59 -0.01118729 +Maximum potential change = 0.001188246 +Maximum charge distribution change = 0.0006923659 + +Current early stop count is: 0 + +Starting outer iteration number: 423 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999107 +2 3.99757 +3 0 +4 3.999519 +5 3.997086 +6 0 +7 3.99997 +8 3.996202 +9 0 +10 4.001214 +11 3.994615 +12 0 +13 4.001599 +14 3.992703 +15 0 +16 4.001955 +17 3.990252 +18 0 +19 4.003169 +20 3.986467 +21 0 +22 4.00591 +23 3.980072 +24 0 +25 4.009595 +26 3.968691 +27 0 +28 4.014429 +29 3.941292 +30 0 +31 4.017096 +32 3.834586 +33 0 +34 4.008098 +35 3.061412 +36 0 +37 33.20647 +38 14.62921 +39 28.76196 +40 0 +41 14.09604 +42 28.56829 +43 0 +44 13.8274 +45 28.44 +46 0 +47 13.78287 +48 28.41219 +49 0 +50 13.80846 +51 28.42049 +52 0 +53 13.81889 +54 28.42165 +55 0 +56 13.83389 +57 28.43172 +58 0 +59 13.83966 +60 28.44925 + +Charge difference profile (A^-1): +1 -0.0002584924 +2 0.001228812 +3 0 +4 -0.0006622691 +5 0.001698435 +6 0 +7 -0.001121935 +8 0.002596246 +9 0 +10 -0.002356704 +11 0.004169505 +12 0 +13 -0.00275103 +14 0.006095824 +15 0 +16 -0.003097634 +17 0.008532615 +18 0 +19 -0.004320557 +20 0.01233145 +21 0 +22 -0.007052667 +23 0.0187128 +24 0 +25 -0.01074661 +26 0.03010793 +27 0 +28 -0.01557224 +29 0.05749291 +30 0 +31 -0.01824721 +32 0.1642122 +33 0 +34 -0.009241011 +35 0.9373732 +36 0 +37 -4.783897 +38 -0.8129082 +39 -0.3365722 +40 0 +41 -0.2856896 +42 -0.1457212 +43 0 +44 -0.01109697 +45 -0.01461555 +46 0 +47 0.02747644 +48 0.01037891 +49 0 +50 0.007841498 +51 0.004896197 +52 0 +53 -0.008543705 +54 0.0009209791 +55 0 +56 -0.01758859 +57 -0.006335056 +58 0 +59 -0.02931481 +60 -0.02668428 + + +Inner cycle number 1: +Max det_pot = 0.006629447 + +Inner cycle number 2: +Max det_pot = 0.001409442 + +Inner cycle number 3: +Max det_pot = 0.001275933 + +Inner cycle number 4: +Max det_pot = 0.001154463 + +Inner cycle number 5: +Max det_pot = 0.00104403 + +Inner cycle number 6: +Max det_pot = 0.0009437262 + +Inner cycle number 7: +Max det_pot = 0.0008527024 + +Inner cycle number 8: +Max det_pot = 0.0007701657 + +Inner cycle number 9: +Max det_pot = 0.0006953788 + +Inner cycle number 10: +Max det_pot = 0.0006276583 + +Inner cycle number 11: +Max det_pot = 0.000566373 + +Inner cycle number 12: +Max det_pot = 0.0005109411 + +Inner cycle number 13: +Max det_pot = 0.0004608279 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.00071494 +1 -0.0006756673 +2 -0.0006979856 +3 -0.0006766741 +4 -0.0005292115 +5 -0.0004777353 +6 -0.0003680171 +7 -6.01352e-05 +8 0.0001003301 +9 0.0003483053 +10 0.0009662005 +11 0.001352947 +12 0.001877517 +13 0.002887887 +14 0.003591916 +15 0.004511001 +16 0.006057095 +17 0.007196622 +18 0.008630129 +19 0.01089394 +20 0.01241446 +21 0.01420375 +22 0.01696312 +23 0.01792618 +24 0.01877679 +25 0.02021475 +26 0.01715242 +27 0.01282666 +28 0.007621139 +29 -0.008377398 +30 -0.02794591 +31 -0.05169017 +32 -0.1028323 +33 -0.1608357 +34 -0.2288258 +35 -0.4170102 +36 -0.7416281 +37 -0.5036021 +38 -0.2468546 +39 -0.1798742 +40 -0.1128938 +41 -0.04863213 +42 -0.02899852 +43 -0.009364912 +44 -0.0008363542 +45 0.002412751 +46 0.005661855 +47 0.003476382 +48 0.002196223 +49 0.0009160638 +50 -0.0005617197 +51 -0.002038423 +52 -0.003515126 +53 -0.003020093 +54 -0.004790906 +55 -0.006561719 +56 -0.005916458 +57 -0.008921499 +58 -0.01192654 +59 -0.01120681 +Maximum potential change = 0.001186871 +Maximum charge distribution change = 0.0006968478 + +Current early stop count is: 0 + +Starting outer iteration number: 424 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99911 +2 3.99758 +3 0 +4 3.999523 +5 3.997104 +6 0 +7 3.999975 +8 3.996228 +9 0 +10 4.001219 +11 3.994639 +12 0 +13 4.001607 +14 3.992731 +15 0 +16 4.001965 +17 3.990293 +18 0 +19 4.003185 +20 3.986521 +21 0 +22 4.005933 +23 3.980127 +24 0 +25 4.009624 +26 3.96876 +27 0 +28 4.014459 +29 3.941361 +30 0 +31 4.017114 +32 3.834628 +33 0 +34 4.008097 +35 3.061314 +36 0 +37 33.20605 +38 14.62858 +39 28.7619 +40 0 +41 14.09627 +42 28.56848 +43 0 +44 13.82752 +45 28.44009 +46 0 +47 13.78287 +48 28.4122 +49 0 +50 13.80843 +51 28.42048 +52 0 +53 13.81886 +54 28.42164 +55 0 +56 13.83387 +57 28.43171 +58 0 +59 13.83964 +60 28.44924 + +Charge difference profile (A^-1): +1 -0.0002616255 +2 0.001218556 +3 0 +4 -0.0006658389 +5 0.00168069 +6 0 +7 -0.001126212 +8 0.00257068 +9 0 +10 -0.002361963 +11 0.004146092 +12 0 +13 -0.002758203 +14 0.006067885 +15 0 +16 -0.00310829 +17 0.008492189 +18 0 +19 -0.004336623 +20 0.01227735 +21 0 +22 -0.007075707 +23 0.01865808 +24 0 +25 -0.01077583 +26 0.03003863 +27 0 +28 -0.01560166 +29 0.05742406 +30 0 +31 -0.01826514 +32 0.1641704 +33 0 +34 -0.009239512 +35 0.9374705 +36 0 +37 -4.783479 +38 -0.8122797 +39 -0.3365113 +40 0 +41 -0.2859208 +42 -0.1459136 +43 0 +44 -0.01121722 +45 -0.01469673 +46 0 +47 0.02747488 +48 0.01036867 +49 0 +50 0.007874501 +51 0.00490769 +52 0 +53 -0.008516677 +54 0.0009317553 +55 0 +56 -0.01756646 +57 -0.006324791 +58 0 +59 -0.02929531 +60 -0.02667145 + + +Inner cycle number 1: +Max det_pot = 0.006629545 + +Inner cycle number 2: +Max det_pot = 0.001407839 + +Inner cycle number 3: +Max det_pot = 0.001274473 + +Inner cycle number 4: +Max det_pot = 0.001153135 + +Inner cycle number 5: +Max det_pot = 0.001042823 + +Inner cycle number 6: +Max det_pot = 0.0009426307 + +Inner cycle number 7: +Max det_pot = 0.0008517087 + +Inner cycle number 8: +Max det_pot = 0.000769265 + +Inner cycle number 9: +Max det_pot = 0.0006945629 + +Inner cycle number 10: +Max det_pot = 0.0006269198 + +Inner cycle number 11: +Max det_pot = 0.0005657048 + +Inner cycle number 12: +Max det_pot = 0.0005103369 + +Inner cycle number 13: +Max det_pot = 0.0004602819 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007120125 +1 -0.0006729947 +2 -0.0006947676 +3 -0.0006733223 +4 -0.0005259768 +5 -0.0004734363 +6 -0.0003632381 +7 -5.523271e-05 +8 0.0001068174 +9 0.0003557018 +10 0.0009743298 +11 0.001363218 +12 0.001889304 +13 0.002901067 +14 0.003607938 +15 0.004528904 +16 0.006076398 +17 0.007218415 +18 0.008652453 +19 0.0109153 +20 0.01243403 +21 0.01421767 +22 0.01696788 +23 0.01791649 +24 0.01874598 +25 0.02015584 +26 0.01705488 +27 0.0126809 +28 0.007417238 +29 -0.008652662 +30 -0.02830199 +31 -0.05213564 +32 -0.1033767 +33 -0.1614826 +34 -0.2295756 +35 -0.4178763 +36 -0.742695 +37 -0.5044672 +38 -0.2475351 +39 -0.1803946 +40 -0.1132541 +41 -0.04883175 +42 -0.02913408 +43 -0.009436399 +44 -0.0008585516 +45 0.002404386 +46 0.005667324 +47 0.003484836 +48 0.002204749 +49 0.0009246626 +50 -0.0005587746 +51 -0.002037076 +52 -0.003515377 +53 -0.003025234 +54 -0.004797992 +55 -0.006570749 +56 -0.005929415 +57 -0.008936286 +58 -0.01194316 +59 -0.01122631 +Maximum potential change = 0.001185499 +Maximum charge distribution change = 0.0006983342 + +Current early stop count is: 0 + +Starting outer iteration number: 425 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999113 +2 3.997605 +3 0 +4 3.999527 +5 3.997145 +6 0 +7 3.999979 +8 3.996284 +9 0 +10 4.001225 +11 3.994689 +12 0 +13 4.001614 +14 3.99279 +15 0 +16 4.001976 +17 3.990376 +18 0 +19 4.003202 +20 3.98663 +21 0 +22 4.005956 +23 3.980232 +24 0 +25 4.009654 +26 3.968895 +27 0 +28 4.014489 +29 3.941511 +30 0 +31 4.017132 +32 3.834769 +33 0 +34 4.008096 +35 3.0613 +36 0 +37 33.20565 +38 14.62797 +39 28.76184 +40 0 +41 14.0965 +42 28.56868 +43 0 +44 13.82765 +45 28.44017 +46 0 +47 13.78288 +48 28.41221 +49 0 +50 13.8084 +51 28.42047 +52 0 +53 13.81884 +54 28.42163 +55 0 +56 13.83384 +57 28.4317 +58 0 +59 13.83962 +60 28.44923 + +Charge difference profile (A^-1): +1 -0.0002649212 +2 0.00119396 +3 0 +4 -0.0006696347 +5 0.001640327 +6 0 +7 -0.001130783 +8 0.002514418 +9 0 +10 -0.002367467 +11 0.004095415 +12 0 +13 -0.002765663 +14 0.006008637 +15 0 +16 -0.003119373 +17 0.008408509 +18 0 +19 -0.004353166 +20 0.0121691 +21 0 +22 -0.007099169 +23 0.01855289 +24 0 +25 -0.01080551 +26 0.02990313 +27 0 +28 -0.01563181 +29 0.05727367 +30 0 +31 -0.0182839 +32 0.1640296 +33 0 +34 -0.009238709 +35 0.9374847 +36 0 +37 -4.783076 +38 -0.8116643 +39 -0.3364553 +40 0 +41 -0.2861513 +42 -0.1461067 +43 0 +44 -0.01134588 +45 -0.01478266 +46 0 +47 0.02747054 +48 0.01035777 +49 0 +50 0.007900167 +51 0.004914604 +52 0 +53 -0.008489712 +54 0.0009443733 +55 0 +56 -0.01754265 +57 -0.006315172 +58 0 +59 -0.02927517 +60 -0.02665623 + + +Inner cycle number 1: +Max det_pot = 0.006630045 + +Inner cycle number 2: +Max det_pot = 0.001406251 + +Inner cycle number 3: +Max det_pot = 0.001273027 + +Inner cycle number 4: +Max det_pot = 0.00115182 + +Inner cycle number 5: +Max det_pot = 0.001041628 + +Inner cycle number 6: +Max det_pot = 0.0009415458 + +Inner cycle number 7: +Max det_pot = 0.0008507246 + +Inner cycle number 8: +Max det_pot = 0.000768373 + +Inner cycle number 9: +Max det_pot = 0.000693755 + +Inner cycle number 10: +Max det_pot = 0.0006261884 + +Inner cycle number 11: +Max det_pot = 0.0005650432 + +Inner cycle number 12: +Max det_pot = 0.0005097386 + +Inner cycle number 13: +Max det_pot = 0.0004597411 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007091377 +1 -0.0006703965 +2 -0.0006915857 +3 -0.0006700145 +4 -0.0005228659 +5 -0.0004691898 +6 -0.0003585175 +7 -5.050851e-05 +8 0.0001132424 +9 0.0003630446 +10 0.0009823018 +11 0.001373431 +12 0.001901028 +13 0.002914054 +14 0.003623874 +15 0.004546696 +16 0.006095391 +17 0.00724004 +18 0.00867457 +19 0.01093617 +20 0.01245328 +21 0.01423122 +22 0.01697198 +23 0.01790627 +24 0.01871456 +25 0.02009593 +26 0.01695658 +27 0.01253434 +28 0.007212155 +29 -0.008928678 +30 -0.02865874 +31 -0.05258211 +32 -0.1039214 +33 -0.1621295 +34 -0.2303256 +35 -0.4187421 +36 -0.7437605 +37 -0.5053317 +38 -0.2482156 +39 -0.1809151 +40 -0.1136147 +41 -0.04903173 +42 -0.02926993 +43 -0.00950812 +44 -0.0008808901 +45 0.00239592 +46 0.005672731 +47 0.003493275 +48 0.002213268 +49 0.0009332622 +50 -0.0005558155 +51 -0.002035714 +52 -0.003515612 +53 -0.00303036 +54 -0.00480506 +55 -0.006579761 +56 -0.005942362 +57 -0.008951057 +58 -0.01195975 +59 -0.01124578 +Maximum potential change = 0.001184141 +Maximum charge distribution change = 0.0006837829 + +Current early stop count is: 0 + +Starting outer iteration number: 426 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999116 +2 3.997538 +3 0 +4 3.99953 +5 3.997054 +6 0 +7 3.999983 +8 3.996173 +9 0 +10 4.001229 +11 3.994591 +12 0 +13 4.00162 +14 3.99268 +15 0 +16 4.001986 +17 3.990234 +18 0 +19 4.003216 +20 3.986466 +21 0 +22 4.005978 +23 3.980085 +24 0 +25 4.009682 +26 3.968714 +27 0 +28 4.014516 +29 3.941273 +30 0 +31 4.017147 +32 3.834449 +33 0 +34 4.008092 +35 3.060894 +36 0 +37 33.20518 +38 14.62731 +39 28.76177 +40 0 +41 14.09673 +42 28.56887 +43 0 +44 13.82777 +45 28.44025 +46 0 +47 13.78288 +48 28.41223 +49 0 +50 13.80839 +51 28.42047 +52 0 +53 13.81881 +54 28.42162 +55 0 +56 13.83384 +57 28.4317 +58 0 +59 13.8396 +60 28.44921 + +Charge difference profile (A^-1): +1 -0.0002676464 +2 0.001260752 +3 0 +4 -0.0006725607 +5 0.00173128 +6 0 +7 -0.001134198 +8 0.002625328 +9 0 +10 -0.002372092 +11 0.004193923 +12 0 +13 -0.002772064 +14 0.006118685 +15 0 +16 -0.003128796 +17 0.008550475 +18 0 +19 -0.004367832 +20 0.01233262 +21 0 +22 -0.007120999 +23 0.01869974 +24 0 +25 -0.01083323 +26 0.03008469 +27 0 +28 -0.01565871 +29 0.05751226 +30 0 +31 -0.01829893 +32 0.1643493 +33 0 +34 -0.009235171 +35 0.9378906 +36 0 +37 -4.782612 +38 -0.8110077 +39 -0.3363797 +40 0 +41 -0.2863798 +42 -0.1463 +43 0 +44 -0.01147304 +45 -0.01486594 +46 0 +47 0.02746913 +48 0.01034409 +49 0 +50 0.00791235 +51 0.004916932 +52 0 +53 -0.008464624 +54 0.0009535252 +55 0 +56 -0.01753593 +57 -0.006312782 +58 0 +59 -0.02925604 +60 -0.02664128 + + +Inner cycle number 1: +Max det_pot = 0.006629117 + +Inner cycle number 2: +Max det_pot = 0.001404621 + +Inner cycle number 3: +Max det_pot = 0.001271543 + +Inner cycle number 4: +Max det_pot = 0.00115047 + +Inner cycle number 5: +Max det_pot = 0.001040402 + +Inner cycle number 6: +Max det_pot = 0.0009404325 + +Inner cycle number 7: +Max det_pot = 0.0008497147 + +Inner cycle number 8: +Max det_pot = 0.0007674577 + +Inner cycle number 9: +Max det_pot = 0.0006929259 + +Inner cycle number 10: +Max det_pot = 0.0006254379 + +Inner cycle number 11: +Max det_pot = 0.0005643642 + +Inner cycle number 12: +Max det_pot = 0.0005091246 + +Inner cycle number 13: +Max det_pot = 0.0004591862 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007062563 +1 -0.0006674757 +2 -0.000688402 +3 -0.0006667039 +4 -0.0005193075 +5 -0.0004649429 +6 -0.0003537962 +7 -4.523303e-05 +8 0.0001196698 +9 0.0003703867 +10 0.0009907674 +11 0.001383644 +12 0.001912748 +13 0.002927589 +14 0.00363979 +15 0.004564458 +16 0.006115062 +17 0.007261586 +18 0.008696572 +19 0.01095775 +20 0.01247232 +21 0.01424449 +22 0.01697653 +23 0.01789562 +24 0.01868263 +25 0.02003641 +26 0.01685765 +27 0.01238713 +28 0.007007612 +29 -0.009205315 +30 -0.02901598 +31 -0.05302751 +32 -0.1044663 +33 -0.1627764 +34 -0.2310738 +35 -0.4196063 +36 -0.7448249 +37 -0.5061956 +38 -0.2488961 +39 -0.1814358 +40 -0.1139756 +41 -0.04923206 +42 -0.02940607 +43 -0.009580074 +44 -0.0009033677 +45 0.002387356 +46 0.00567808 +47 0.003501698 +48 0.002221772 +49 0.0009418456 +50 -0.0005528453 +51 -0.00203434 +52 -0.003515834 +53 -0.003035473 +54 -0.004812125 +55 -0.006588776 +56 -0.005955302 +57 -0.008965817 +58 -0.01197633 +59 -0.01126523 +Maximum potential change = 0.001182746 +Maximum charge distribution change = 0.0007295539 + +Current early stop count is: 0 + +Starting outer iteration number: 427 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999118 +2 3.997463 +3 0 +4 3.999532 +5 3.99695 +6 0 +7 3.999985 +8 3.996045 +9 0 +10 4.001233 +11 3.994477 +12 0 +13 4.001626 +14 3.992552 +15 0 +16 4.001994 +17 3.990068 +18 0 +19 4.00323 +20 3.986272 +21 0 +22 4.005999 +23 3.97991 +24 0 +25 4.009708 +26 3.968496 +27 0 +28 4.014541 +29 3.940989 +30 0 +31 4.017161 +32 3.834075 +33 0 +34 4.008087 +35 3.060443 +36 0 +37 33.20471 +38 14.62664 +39 28.76169 +40 0 +41 14.09695 +42 28.56906 +43 0 +44 13.82789 +45 28.44033 +46 0 +47 13.78288 +48 28.41224 +49 0 +50 13.80836 +51 28.42046 +52 0 +53 13.81879 +54 28.42161 +55 0 +56 13.83383 +57 28.4317 +58 0 +59 13.83958 +60 28.4492 + +Charge difference profile (A^-1): +1 -0.0002698137 +2 0.00133582 +3 0 +4 -0.0006748152 +5 0.001835065 +6 0 +7 -0.001136858 +8 0.002753472 +9 0 +10 -0.002375977 +11 0.004307664 +12 0 +13 -0.00277769 +14 0.006246235 +15 0 +16 -0.003137324 +17 0.008716638 +18 0 +19 -0.004381519 +20 0.01252617 +21 0 +22 -0.007141831 +23 0.01887444 +24 0 +25 -0.01085983 +26 0.03030255 +27 0 +28 -0.01568422 +29 0.05779607 +30 0 +31 -0.01831245 +32 0.1647234 +33 0 +34 -0.00923031 +35 0.9383415 +36 0 +37 -4.782137 +38 -0.8103393 +39 -0.3362984 +40 0 +41 -0.2866072 +42 -0.1464907 +43 0 +44 -0.01158681 +45 -0.01494274 +46 0 +47 0.02747132 +48 0.01033256 +49 0 +50 0.00793977 +51 0.004927061 +52 0 +53 -0.008438572 +54 0.0009617568 +55 0 +56 -0.01752534 +57 -0.006307197 +58 0 +59 -0.02923698 +60 -0.02662879 + + +Inner cycle number 1: +Max det_pot = 0.006627262 + +Inner cycle number 2: +Max det_pot = 0.001402986 + +Inner cycle number 3: +Max det_pot = 0.001270054 + +Inner cycle number 4: +Max det_pot = 0.001149115 + +Inner cycle number 5: +Max det_pot = 0.001039171 + +Inner cycle number 6: +Max det_pot = 0.0009393151 + +Inner cycle number 7: +Max det_pot = 0.0008487012 + +Inner cycle number 8: +Max det_pot = 0.000766539 + +Inner cycle number 9: +Max det_pot = 0.0006920937 + +Inner cycle number 10: +Max det_pot = 0.0006246847 + +Inner cycle number 11: +Max det_pot = 0.0005636827 + +Inner cycle number 12: +Max det_pot = 0.0005085084 + +Inner cycle number 13: +Max det_pot = 0.0004586293 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007033381 +1 -0.0006642567 +2 -0.0006851969 +3 -0.000663366 +4 -0.0005153327 +5 -0.0004606681 +6 -0.0003490438 +7 -3.944097e-05 +8 0.0001261323 +9 0.0003777567 +10 0.0009996949 +11 0.001393886 +12 0.001924495 +13 0.002941636 +14 0.003655721 +15 0.004582227 +16 0.006135368 +17 0.007283097 +18 0.008718507 +19 0.01097997 +20 0.0124912 +21 0.01425753 +22 0.01698147 +23 0.01788459 +24 0.01865026 +25 0.01997723 +26 0.01675814 +27 0.01223932 +28 0.006803556 +29 -0.009482492 +30 -0.02937364 +31 -0.05347191 +32 -0.1050113 +33 -0.163423 +34 -0.23182 +35 -0.4204688 +36 -0.7458879 +37 -0.5070587 +38 -0.2495766 +39 -0.1819567 +40 -0.1143367 +41 -0.04943275 +42 -0.0295425 +43 -0.009652241 +44 -0.0009259804 +45 0.002378698 +46 0.005683376 +47 0.003510106 +48 0.002230271 +49 0.0009504352 +50 -0.0005498584 +51 -0.00203295 +52 -0.003516041 +53 -0.003040574 +54 -0.004819181 +55 -0.006597789 +56 -0.005968233 +57 -0.008980563 +58 -0.01199289 +59 -0.01128466 +Maximum potential change = 0.001181347 +Maximum charge distribution change = 0.0007427041 + +Current early stop count is: 0 + +Starting outer iteration number: 428 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99912 +2 3.997422 +3 0 +4 3.999534 +5 3.996894 +6 0 +7 3.999988 +8 3.995977 +9 0 +10 4.001237 +11 3.994417 +12 0 +13 4.001632 +14 3.992485 +15 0 +16 4.002003 +17 3.989982 +18 0 +19 4.003244 +20 3.986174 +21 0 +22 4.00602 +23 3.979823 +24 0 +25 4.009735 +26 3.968387 +27 0 +28 4.014567 +29 3.940838 +30 0 +31 4.017175 +32 3.833857 +33 0 +34 4.008083 +35 3.060127 +36 0 +37 33.20426 +38 14.62599 +39 28.76161 +40 0 +41 14.09718 +42 28.56925 +43 0 +44 13.828 +45 28.44041 +46 0 +47 13.78287 +48 28.41225 +49 0 +50 13.80833 +51 28.42045 +52 0 +53 13.81876 +54 28.4216 +55 0 +56 13.83381 +57 28.43169 +58 0 +59 13.83957 +60 28.44919 + +Charge difference profile (A^-1): +1 -0.0002720208 +2 0.001376753 +3 0 +4 -0.0006771325 +5 0.001891021 +6 0 +7 -0.001139629 +8 0.002821854 +9 0 +10 -0.00237986 +11 0.004368006 +12 0 +13 -0.002783366 +14 0.00631339 +15 0 +16 -0.00314606 +17 0.008803146 +18 0 +19 -0.00439543 +20 0.01262506 +21 0 +22 -0.007162748 +23 0.01896158 +24 0 +25 -0.01088655 +26 0.03041194 +27 0 +28 -0.01571013 +29 0.05794674 +30 0 +31 -0.01832647 +32 0.1649413 +33 0 +34 -0.009225714 +35 0.9386582 +36 0 +37 -4.781685 +38 -0.8096848 +39 -0.3362228 +40 0 +41 -0.2868342 +42 -0.1466809 +43 0 +44 -0.01170022 +45 -0.01501996 +46 0 +47 0.02747307 +48 0.01032213 +49 0 +50 0.007972455 +51 0.004939089 +52 0 +53 -0.008412042 +54 0.0009710047 +55 0 +56 -0.01750947 +57 -0.006299368 +58 0 +59 -0.02921783 +60 -0.02661639 + + +Inner cycle number 1: +Max det_pot = 0.006625227 + +Inner cycle number 2: +Max det_pot = 0.001401367 + +Inner cycle number 3: +Max det_pot = 0.00126858 + +Inner cycle number 4: +Max det_pot = 0.001147775 + +Inner cycle number 5: +Max det_pot = 0.001037953 + +Inner cycle number 6: +Max det_pot = 0.0009382095 + +Inner cycle number 7: +Max det_pot = 0.0008476983 + +Inner cycle number 8: +Max det_pot = 0.00076563 + +Inner cycle number 9: +Max det_pot = 0.0006912705 + +Inner cycle number 10: +Max det_pot = 0.0006239394 + +Inner cycle number 11: +Max det_pot = 0.0005630085 + +Inner cycle number 12: +Max det_pot = 0.0005078988 + +Inner cycle number 13: +Max det_pot = 0.0004580782 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0007003822 +1 -0.0006609057 +2 -0.000681968 +3 -0.0006599997 +4 -0.0005111758 +5 -0.0004563628 +6 -0.0003442588 +7 -3.342551e-05 +8 0.0001326323 +9 0.000385157 +10 0.001008822 +11 0.001404162 +12 0.001936271 +13 0.002955899 +14 0.00367167 +15 0.004600006 +16 0.006155917 +17 0.007304576 +18 0.008740375 +19 0.01100238 +20 0.01250992 +21 0.01427034 +22 0.01698638 +23 0.01787319 +24 0.01861743 +25 0.01991788 +26 0.01665806 +27 0.01209094 +28 0.006599328 +29 -0.009760189 +30 -0.0297317 +31 -0.05391608 +32 -0.1055563 +33 -0.1640695 +34 -0.2325653 +35 -0.4213302 +36 -0.7469498 +37 -0.5079212 +38 -0.2502571 +39 -0.1824776 +40 -0.1146981 +41 -0.0496338 +42 -0.02967921 +43 -0.009724624 +44 -0.0009487289 +45 0.002369944 +46 0.005688618 +47 0.003518501 +48 0.002238769 +49 0.000959036 +50 -0.0005468541 +51 -0.002031543 +52 -0.003516232 +53 -0.003045662 +54 -0.004826227 +55 -0.006606791 +56 -0.005981154 +57 -0.008995296 +58 -0.01200944 +59 -0.01130406 +Maximum potential change = 0.001179962 +Maximum charge distribution change = 0.0007271439 + +Current early stop count is: 0 + +Starting outer iteration number: 429 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999123 +2 3.9974 +3 0 +4 3.999537 +5 3.996864 +6 0 +7 3.999991 +8 3.99594 +9 0 +10 4.001241 +11 3.994385 +12 0 +13 4.001638 +14 3.99245 +15 0 +16 4.002012 +17 3.989938 +18 0 +19 4.003258 +20 3.986125 +21 0 +22 4.006041 +23 3.979782 +24 0 +25 4.009762 +26 3.968334 +27 0 +28 4.014593 +29 3.940757 +30 0 +31 4.017189 +32 3.833721 +33 0 +34 4.008078 +35 3.05988 +36 0 +37 33.20381 +38 14.62534 +39 28.76154 +40 0 +41 14.09741 +42 28.56944 +43 0 +44 13.82812 +45 28.44049 +46 0 +47 13.78287 +48 28.41226 +49 0 +50 13.8083 +51 28.42044 +52 0 +53 13.81873 +54 28.42159 +55 0 +56 13.83379 +57 28.43168 +58 0 +59 13.83955 +60 28.44917 + +Charge difference profile (A^-1): +1 -0.0002743252 +2 0.001399061 +3 0 +4 -0.0006795591 +5 0.001921184 +6 0 +7 -0.001142535 +8 0.002858295 +9 0 +10 -0.002383819 +11 0.004399816 +12 0 +13 -0.002789149 +14 0.006348313 +15 0 +16 -0.003154988 +17 0.008847319 +18 0 +19 -0.004409541 +20 0.01267401 +21 0 +22 -0.007183782 +23 0.01900261 +24 0 +25 -0.01091338 +26 0.03046474 +27 0 +28 -0.01573628 +29 0.05802774 +30 0 +31 -0.01834079 +32 0.1650776 +33 0 +34 -0.009221326 +35 0.9389047 +36 0 +37 -4.781245 +38 -0.8090385 +39 -0.3361501 +40 0 +41 -0.2870605 +42 -0.1468708 +43 0 +44 -0.01181528 +45 -0.01509827 +46 0 +47 0.02747395 +48 0.01031181 +49 0 +50 0.008005505 +51 0.004951037 +52 0 +53 -0.008385338 +54 0.0009808107 +55 0 +56 -0.01749201 +57 -0.006291039 +58 0 +59 -0.02919877 +60 -0.02660379 + + +Inner cycle number 1: +Max det_pot = 0.006623142 + +Inner cycle number 2: +Max det_pot = 0.00139976 + +Inner cycle number 3: +Max det_pot = 0.001267117 + +Inner cycle number 4: +Max det_pot = 0.001146444 + +Inner cycle number 5: +Max det_pot = 0.001036744 + +Inner cycle number 6: +Max det_pot = 0.0009371115 + +Inner cycle number 7: +Max det_pot = 0.0008467024 + +Inner cycle number 8: +Max det_pot = 0.0007647273 + +Inner cycle number 9: +Max det_pot = 0.0006904529 + +Inner cycle number 10: +Max det_pot = 0.0006231993 + +Inner cycle number 11: +Max det_pot = 0.000562339 + +Inner cycle number 12: +Max det_pot = 0.0005072934 + +Inner cycle number 13: +Max det_pot = 0.0004575311 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006973902 +1 -0.0006574939 +2 -0.0006787151 +3 -0.0006566055 +4 -0.0005069362 +5 -0.0004520267 +6 -0.0003394416 +7 -2.730942e-05 +8 0.0001391695 +9 0.0003925878 +10 0.00101804 +11 0.001414469 +12 0.001948075 +13 0.002970253 +14 0.003687637 +15 0.004617794 +16 0.006176546 +17 0.007326023 +18 0.008762177 +19 0.01102479 +20 0.01252849 +21 0.01428291 +22 0.01699109 +23 0.01786141 +24 0.01858415 +25 0.01985812 +26 0.01655743 +27 0.01194196 +28 0.006394665 +29 -0.0100384 +30 -0.03009018 +31 -0.05436035 +32 -0.1061014 +33 -0.1647158 +34 -0.2333099 +35 -0.4221908 +36 -0.7480104 +37 -0.5087831 +38 -0.2509377 +39 -0.1829987 +40 -0.1150598 +41 -0.0498352 +42 -0.02981621 +43 -0.009797224 +44 -0.0009716141 +45 0.002361095 +46 0.005693804 +47 0.003526882 +48 0.002247265 +49 0.0009676479 +50 -0.0005438327 +51 -0.00203012 +52 -0.003516408 +53 -0.003050737 +54 -0.004833259 +55 -0.006615781 +56 -0.005994065 +57 -0.009010014 +58 -0.01202596 +59 -0.01132345 +Maximum potential change = 0.001178587 +Maximum charge distribution change = 0.0007180937 + +Current early stop count is: 0 + +Starting outer iteration number: 430 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999125 +2 3.997387 +3 0 +4 3.999539 +5 3.996846 +6 0 +7 3.999994 +8 3.995919 +9 0 +10 4.001245 +11 3.994367 +12 0 +13 4.001643 +14 3.992431 +15 0 +16 4.002021 +17 3.989914 +18 0 +19 4.003272 +20 3.9861 +21 0 +22 4.006062 +23 3.979763 +24 0 +25 4.009789 +26 3.968308 +27 0 +28 4.01462 +29 3.940709 +30 0 +31 4.017204 +32 3.833623 +33 0 +34 4.008074 +35 3.059667 +36 0 +37 33.20338 +38 14.6247 +39 28.76147 +40 0 +41 14.09763 +42 28.56963 +43 0 +44 13.82823 +45 28.44057 +46 0 +47 13.78287 +48 28.41227 +49 0 +50 13.80826 +51 28.42043 +52 0 +53 13.81871 +54 28.42158 +55 0 +56 13.83378 +57 28.43167 +58 0 +59 13.83953 +60 28.44916 + +Charge difference profile (A^-1): +1 -0.0002766963 +2 0.001412108 +3 0 +4 -0.0006820594 +5 0.001938695 +6 0 +7 -0.001145529 +8 0.002879239 +9 0 +10 -0.00238784 +11 0.004417786 +12 0 +13 -0.00279501 +14 0.006367624 +15 0 +16 -0.003164037 +17 0.008871095 +18 0 +19 -0.004423778 +20 0.01269912 +21 0 +22 -0.007204893 +23 0.01902171 +24 0 +25 -0.01094028 +26 0.03049089 +27 0 +28 -0.01576253 +29 0.0580759 +30 0 +31 -0.01835523 +32 0.1651758 +33 0 +34 -0.00921706 +35 0.9391179 +36 0 +37 -4.780808 +38 -0.8083953 +39 -0.3360781 +40 0 +41 -0.2872861 +42 -0.1470605 +43 0 +44 -0.0119317 +45 -0.01517739 +46 0 +47 0.02747397 +48 0.01030129 +49 0 +50 0.008038246 +51 0.004962762 +52 0 +53 -0.008358257 +54 0.000990994 +55 0 +56 -0.01747383 +57 -0.006282509 +58 0 +59 -0.02917951 +60 -0.02659087 + + +Inner cycle number 1: +Max det_pot = 0.006621056 + +Inner cycle number 2: +Max det_pot = 0.001398159 + +Inner cycle number 3: +Max det_pot = 0.001265659 + +Inner cycle number 4: +Max det_pot = 0.001145118 + +Inner cycle number 5: +Max det_pot = 0.001035539 + +Inner cycle number 6: +Max det_pot = 0.0009360178 + +Inner cycle number 7: +Max det_pot = 0.0008457104 + +Inner cycle number 8: +Max det_pot = 0.0007638282 + +Inner cycle number 9: +Max det_pot = 0.0006896385 + +Inner cycle number 10: +Max det_pot = 0.0006224622 + +Inner cycle number 11: +Max det_pot = 0.0005616721 + +Inner cycle number 12: +Max det_pot = 0.0005066904 + +Inner cycle number 13: +Max det_pot = 0.000456986 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006943651 +1 -0.0006540549 +2 -0.0006754389 +3 -0.0006531846 +4 -0.0005026603 +5 -0.000447661 +6 -0.0003345935 +7 -2.114933e-05 +8 0.0001457423 +9 0.0004000481 +10 0.001027298 +11 0.001424808 +12 0.001959907 +13 0.002984641 +14 0.00370362 +15 0.004635587 +16 0.00619718 +17 0.007347434 +18 0.00878391 +19 0.01104711 +20 0.01254689 +21 0.01429525 +22 0.01699551 +23 0.01784926 +24 0.01855043 +25 0.01979786 +26 0.01645623 +27 0.01179241 +28 0.006189447 +29 -0.01031712 +30 -0.03044907 +31 -0.05480486 +32 -0.1066465 +33 -0.1653618 +34 -0.234054 +35 -0.4230506 +36 -0.7490697 +37 -0.5096443 +38 -0.2516182 +39 -0.18352 +40 -0.1154217 +41 -0.05003695 +42 -0.0299535 +43 -0.009870042 +44 -0.0009946366 +45 0.002352149 +46 0.005698934 +47 0.003535249 +48 0.00225576 +49 0.0009762704 +50 -0.0005407943 +51 -0.002028681 +52 -0.003516567 +53 -0.003055798 +54 -0.004840279 +55 -0.00662476 +56 -0.006006965 +57 -0.009024718 +58 -0.01204247 +59 -0.01134281 +Maximum potential change = 0.001177217 +Maximum charge distribution change = 0.0007147339 + +Current early stop count is: 0 + +Starting outer iteration number: 431 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999127 +2 3.997378 +3 0 +4 3.999542 +5 3.996835 +6 0 +7 3.999997 +8 3.995907 +9 0 +10 4.001249 +11 3.994356 +12 0 +13 4.001649 +14 3.99242 +15 0 +16 4.00203 +17 3.989901 +18 0 +19 4.003286 +20 3.986087 +21 0 +22 4.006083 +23 3.979755 +24 0 +25 4.009816 +26 3.968295 +27 0 +28 4.014646 +29 3.940678 +30 0 +31 4.017218 +32 3.833544 +33 0 +34 4.00807 +35 3.059471 +36 0 +37 33.20294 +38 14.62405 +39 28.76139 +40 0 +41 14.09786 +42 28.56982 +43 0 +44 13.82835 +45 28.44065 +46 0 +47 13.78287 +48 28.41228 +49 0 +50 13.80823 +51 28.42041 +52 0 +53 13.81868 +54 28.42157 +55 0 +56 13.83376 +57 28.43166 +58 0 +59 13.83951 +60 28.44915 + +Charge difference profile (A^-1): +1 -0.0002791115 +2 0.001420271 +3 0 +4 -0.0006846124 +5 0.00194957 +6 0 +7 -0.001148585 +8 0.002892106 +9 0 +10 -0.002391912 +11 0.004428531 +12 0 +13 -0.002800936 +14 0.006378795 +15 0 +16 -0.003173178 +17 0.008884298 +18 0 +19 -0.004438109 +20 0.01271192 +21 0 +22 -0.007226065 +23 0.01902948 +24 0 +25 -0.01096721 +26 0.0305034 +27 0 +28 -0.01578883 +29 0.05810736 +30 0 +31 -0.01836973 +32 0.1652546 +33 0 +34 -0.009212884 +35 0.9393141 +36 0 +37 -4.780374 +38 -0.8077531 +39 -0.3360058 +40 0 +41 -0.2875109 +42 -0.1472499 +43 0 +44 -0.01204884 +45 -0.01525704 +46 0 +47 0.02747354 +48 0.01029059 +49 0 +50 0.008070368 +51 0.004974211 +52 0 +53 -0.008331089 +54 0.001001247 +55 0 +56 -0.01745511 +57 -0.006273768 +58 0 +59 -0.02915996 +60 -0.02657781 + + +Inner cycle number 1: +Max det_pot = 0.006618992 + +Inner cycle number 2: +Max det_pot = 0.001396563 + +Inner cycle number 3: +Max det_pot = 0.001264206 + +Inner cycle number 4: +Max det_pot = 0.001143796 + +Inner cycle number 5: +Max det_pot = 0.001034338 + +Inner cycle number 6: +Max det_pot = 0.0009349276 + +Inner cycle number 7: +Max det_pot = 0.0008447215 + +Inner cycle number 8: +Max det_pot = 0.000762932 + +Inner cycle number 9: +Max det_pot = 0.0006888267 + +Inner cycle number 10: +Max det_pot = 0.0006217274 + +Inner cycle number 11: +Max det_pot = 0.0005610073 + +Inner cycle number 12: +Max det_pot = 0.0005060893 + +Inner cycle number 13: +Max det_pot = 0.0004564428 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.00069131 +1 -0.0006506054 +2 -0.0006721406 +3 -0.0006497389 +4 -0.0004983712 +5 -0.0004432675 +6 -0.0003297166 +7 -1.497366e-05 +8 0.0001523479 +9 0.0004075364 +10 0.00103657 +11 0.001435176 +12 0.001971764 +13 0.002999035 +14 0.003719616 +15 0.004653384 +16 0.006217783 +17 0.007368808 +18 0.008805569 +19 0.0110693 +20 0.01256512 +21 0.01430735 +22 0.0169996 +23 0.01783672 +24 0.01851625 +25 0.01973706 +26 0.01635447 +27 0.01164226 +28 0.005983619 +29 -0.01059635 +30 -0.03080837 +31 -0.05524966 +32 -0.1071917 +33 -0.1660077 +34 -0.2347977 +35 -0.4239097 +36 -0.7501279 +37 -0.5105049 +38 -0.2522988 +39 -0.1840414 +40 -0.1157839 +41 -0.05023906 +42 -0.03009107 +43 -0.00994308 +44 -0.001017797 +45 0.002343105 +46 0.005704007 +47 0.003543601 +48 0.002264252 +49 0.0009849025 +50 -0.0005377391 +51 -0.002027225 +52 -0.00351671 +53 -0.003060846 +54 -0.004847286 +55 -0.006633726 +56 -0.006019854 +57 -0.009039407 +58 -0.01205896 +59 -0.01136215 +Maximum potential change = 0.001175852 +Maximum charge distribution change = 0.000713576 + +Current early stop count is: 0 + +Starting outer iteration number: 432 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99913 +2 3.997373 +3 0 +4 3.999544 +5 3.996828 +6 0 +7 4 +8 3.995898 +9 0 +10 4.001253 +11 3.994349 +12 0 +13 4.001655 +14 3.992413 +15 0 +16 4.00204 +17 3.989893 +18 0 +19 4.003301 +20 3.98608 +21 0 +22 4.006104 +23 3.979754 +24 0 +25 4.009843 +26 3.96829 +27 0 +28 4.014672 +29 3.940655 +30 0 +31 4.017233 +32 3.833475 +33 0 +34 4.008066 +35 3.059284 +36 0 +37 33.20251 +38 14.62341 +39 28.76132 +40 0 +41 14.09808 +42 28.57001 +43 0 +44 13.82847 +45 28.44073 +46 0 +47 13.78287 +48 28.41229 +49 0 +50 13.8082 +51 28.4204 +52 0 +53 13.81865 +54 28.42156 +55 0 +56 13.83374 +57 28.43165 +58 0 +59 13.83949 +60 28.44913 + +Charge difference profile (A^-1): +1 -0.0002815788 +2 0.001425878 +3 0 +4 -0.0006872257 +5 0.001956943 +6 0 +7 -0.001151711 +8 0.002900702 +9 0 +10 -0.002396048 +11 0.00443543 +12 0 +13 -0.002806933 +14 0.006385641 +15 0 +16 -0.003182411 +17 0.008891932 +18 0 +19 -0.004452534 +20 0.0127182 +21 0 +22 -0.007247303 +23 0.01903124 +24 0 +25 -0.01099417 +26 0.03050864 +27 0 +28 -0.01581514 +29 0.05813018 +30 0 +31 -0.01838426 +32 0.1653234 +33 0 +34 -0.009208794 +35 0.939501 +36 0 +37 -4.779938 +38 -0.8071101 +39 -0.3359324 +40 0 +41 -0.2877347 +42 -0.1474389 +43 0 +44 -0.0121665 +45 -0.01533703 +46 0 +47 0.02747293 +48 0.01027977 +49 0 +50 0.008101938 +51 0.004985336 +52 0 +53 -0.008303871 +54 0.001011599 +55 0 +56 -0.01743614 +57 -0.006264912 +58 0 +59 -0.02914057 +60 -0.02656479 + + +Inner cycle number 1: +Max det_pot = 0.006616964 + +Inner cycle number 2: +Max det_pot = 0.00139497 + +Inner cycle number 3: +Max det_pot = 0.001262755 + +Inner cycle number 4: +Max det_pot = 0.001142477 + +Inner cycle number 5: +Max det_pot = 0.001033139 + +Inner cycle number 6: +Max det_pot = 0.0009338393 + +Inner cycle number 7: +Max det_pot = 0.0008437344 + +Inner cycle number 8: +Max det_pot = 0.0007620373 + +Inner cycle number 9: +Max det_pot = 0.0006880164 + +Inner cycle number 10: +Max det_pot = 0.0006209939 + +Inner cycle number 11: +Max det_pot = 0.0005603438 + +Inner cycle number 12: +Max det_pot = 0.0005054893 + +Inner cycle number 13: +Max det_pot = 0.0004559005 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006882282 +1 -0.0006471533 +2 -0.0006688216 +3 -0.0006462702 +4 -0.0004940802 +5 -0.0004388481 +6 -0.000324813 +7 -8.796097e-06 +8 0.0001589838 +9 0.0004150509 +10 0.001045844 +11 0.001445569 +12 0.001983644 +13 0.003013421 +14 0.003735624 +15 0.00467118 +16 0.006238335 +17 0.00739014 +18 0.008827152 +19 0.01109132 +20 0.01258318 +21 0.01431921 +22 0.01700335 +23 0.0178238 +24 0.01848161 +25 0.01967569 +26 0.01625215 +27 0.01149153 +28 0.005777155 +29 -0.01087609 +30 -0.03116808 +31 -0.05569478 +32 -0.1077369 +33 -0.1666534 +34 -0.235541 +35 -0.424768 +36 -0.7511848 +37 -0.5113648 +38 -0.2529794 +39 -0.1845629 +40 -0.1161464 +41 -0.05044152 +42 -0.03022893 +43 -0.01001634 +44 -0.001041095 +45 0.002333964 +46 0.005709023 +47 0.003551939 +48 0.002272741 +49 0.0009935436 +50 -0.0005346672 +51 -0.002025752 +52 -0.003516837 +53 -0.00306588 +54 -0.004854279 +55 -0.006642678 +56 -0.006032733 +57 -0.009054082 +58 -0.01207543 +59 -0.01138147 +Maximum potential change = 0.001174489 +Maximum charge distribution change = 0.0007144547 + +Current early stop count is: 0 + +Starting outer iteration number: 433 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999132 +2 3.997368 +3 0 +4 3.999547 +5 3.996822 +6 0 +7 4.000003 +8 3.995891 +9 0 +10 4.001257 +11 3.994344 +12 0 +13 4.001661 +14 3.992408 +15 0 +16 4.002049 +17 3.989888 +18 0 +19 4.003315 +20 3.986078 +21 0 +22 4.006126 +23 3.979755 +24 0 +25 4.00987 +26 3.968289 +27 0 +28 4.014699 +29 3.940637 +30 0 +31 4.017247 +32 3.833412 +33 0 +34 4.008062 +35 3.059102 +36 0 +37 33.20207 +38 14.62277 +39 28.76125 +40 0 +41 14.09831 +42 28.5702 +43 0 +44 13.82859 +45 28.44081 +46 0 +47 13.78288 +48 28.4123 +49 0 +50 13.80817 +51 28.42039 +52 0 +53 13.81862 +54 28.42155 +55 0 +56 13.83372 +57 28.43164 +58 0 +59 13.83947 +60 28.44912 + +Charge difference profile (A^-1): +1 -0.0002840955 +2 0.001430296 +3 0 +4 -0.0006898962 +5 0.001962602 +6 0 +7 -0.001154902 +8 0.002907144 +9 0 +10 -0.002400245 +11 0.004440414 +12 0 +13 -0.002813001 +14 0.006390303 +15 0 +16 -0.003191728 +17 0.008896669 +18 0 +19 -0.004467046 +20 0.01272104 +21 0 +22 -0.007268605 +23 0.01902984 +24 0 +25 -0.01102117 +26 0.03051002 +27 0 +28 -0.01584147 +29 0.05814836 +30 0 +31 -0.01839882 +32 0.1653867 +33 0 +34 -0.009204783 +35 0.9396828 +36 0 +37 -4.779504 +38 -0.8064671 +39 -0.3358585 +40 0 +41 -0.2879578 +42 -0.1476276 +43 0 +44 -0.01228437 +45 -0.01541715 +46 0 +47 0.02747229 +48 0.01026883 +49 0 +50 0.00813293 +51 0.004996106 +52 0 +53 -0.008276918 +54 0.001021918 +55 0 +56 -0.0174173 +57 -0.006256146 +58 0 +59 -0.02912124 +60 -0.02655172 + + +Inner cycle number 1: +Max det_pot = 0.006614975 + +Inner cycle number 2: +Max det_pot = 0.001393381 + +Inner cycle number 3: +Max det_pot = 0.001261308 + +Inner cycle number 4: +Max det_pot = 0.001141161 + +Inner cycle number 5: +Max det_pot = 0.001031943 + +Inner cycle number 6: +Max det_pot = 0.0009327541 + +Inner cycle number 7: +Max det_pot = 0.0008427501 + +Inner cycle number 8: +Max det_pot = 0.0007611452 + +Inner cycle number 9: +Max det_pot = 0.0006872084 + +Inner cycle number 10: +Max det_pot = 0.0006202625 + +Inner cycle number 11: +Max det_pot = 0.0005596821 + +Inner cycle number 12: +Max det_pot = 0.000504891 + +Inner cycle number 13: +Max det_pot = 0.0004553598 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006851228 +1 -0.0006437011 +2 -0.0006654834 +3 -0.0006427805 +4 -0.0004897916 +5 -0.000434405 +6 -0.000319885 +7 -2.622194e-06 +8 0.0001656471 +9 0.0004225896 +10 0.001055115 +11 0.001455987 +12 0.001995544 +13 0.003027792 +14 0.00375164 +15 0.004688973 +16 0.006258828 +17 0.007411426 +18 0.008848655 +19 0.01111318 +20 0.01260107 +21 0.01433083 +22 0.01700674 +23 0.0178105 +24 0.01844652 +25 0.01961374 +26 0.01614926 +27 0.0113402 +28 0.005570045 +29 -0.01115635 +30 -0.03152821 +31 -0.05614025 +32 -0.1082821 +33 -0.1672989 +34 -0.2362839 +35 -0.4256257 +36 -0.7522404 +37 -0.5122241 +38 -0.25366 +39 -0.1850845 +40 -0.1165091 +41 -0.05064433 +42 -0.03036707 +43 -0.01008982 +44 -0.001064531 +45 0.002324726 +46 0.005713982 +47 0.003560262 +48 0.002281228 +49 0.001002193 +50 -0.000531579 +51 -0.002024264 +52 -0.003516948 +53 -0.003070901 +54 -0.004861259 +55 -0.006651618 +56 -0.006045602 +57 -0.009068742 +58 -0.01209188 +59 -0.01140076 +Maximum potential change = 0.00117313 +Maximum charge distribution change = 0.0007143462 + +Current early stop count is: 0 + +Starting outer iteration number: 434 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999135 +2 3.997364 +3 0 +4 3.99955 +5 3.996817 +6 0 +7 4.000007 +8 3.995886 +9 0 +10 4.001262 +11 3.99434 +12 0 +13 4.001668 +14 3.992405 +15 0 +16 4.002058 +17 3.989885 +18 0 +19 4.00333 +20 3.986076 +21 0 +22 4.006147 +23 3.979758 +24 0 +25 4.009897 +26 3.968289 +27 0 +28 4.014725 +29 3.940621 +30 0 +31 4.017262 +32 3.833352 +33 0 +34 4.008058 +35 3.058923 +36 0 +37 33.20164 +38 14.62213 +39 28.76117 +40 0 +41 14.09853 +42 28.57039 +43 0 +44 13.8287 +45 28.44089 +46 0 +47 13.78288 +48 28.41231 +49 0 +50 13.80814 +51 28.42038 +52 0 +53 13.8186 +54 28.42154 +55 0 +56 13.8337 +57 28.43164 +58 0 +59 13.83945 +60 28.44911 + +Charge difference profile (A^-1): +1 -0.0002866505 +2 0.001434405 +3 0 +4 -0.0006926105 +5 0.001967669 +6 0 +7 -0.001158141 +8 0.002912734 +9 0 +10 -0.002404494 +11 0.0044447 +12 0 +13 -0.002819126 +14 0.006394107 +15 0 +16 -0.003201111 +17 0.008900089 +18 0 +19 -0.004481626 +20 0.01272226 +21 0 +22 -0.007289954 +23 0.01902704 +24 0 +25 -0.01104817 +26 0.0305096 +27 0 +28 -0.01586779 +29 0.05816406 +30 0 +31 -0.01841338 +32 0.1654469 +33 0 +34 -0.00920083 +35 0.9398619 +36 0 +37 -4.77907 +38 -0.8058242 +39 -0.3357838 +40 0 +41 -0.28818 +42 -0.1478159 +43 0 +44 -0.01240233 +45 -0.01549734 +46 0 +47 0.0274714 +48 0.01025774 +49 0 +50 0.008163606 +51 0.005006689 +52 0 +53 -0.008250076 +54 0.00103221 +55 0 +56 -0.0173987 +57 -0.006247544 +58 0 +59 -0.02910185 +60 -0.02653857 + + +Inner cycle number 1: +Max det_pot = 0.006613024 + +Inner cycle number 2: +Max det_pot = 0.001391796 + +Inner cycle number 3: +Max det_pot = 0.001259865 + +Inner cycle number 4: +Max det_pot = 0.001139849 + +Inner cycle number 5: +Max det_pot = 0.001030751 + +Inner cycle number 6: +Max det_pot = 0.0009316716 + +Inner cycle number 7: +Max det_pot = 0.0008417683 + +Inner cycle number 8: +Max det_pot = 0.0007602553 + +Inner cycle number 9: +Max det_pot = 0.0006864024 + +Inner cycle number 10: +Max det_pot = 0.000619533 + +Inner cycle number 11: +Max det_pot = 0.0005590222 + +Inner cycle number 12: +Max det_pot = 0.0005042943 + +Inner cycle number 13: +Max det_pot = 0.0004548205 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006819962 +1 -0.0006402483 +2 -0.000662127 +3 -0.0006392713 +4 -0.0004855054 +5 -0.0004299398 +6 -0.0003149344 +7 3.547322e-06 +8 0.0001723356 +9 0.0004301509 +10 0.001064383 +11 0.001466426 +12 0.002007463 +13 0.003042149 +14 0.003767663 +15 0.004706761 +16 0.006279261 +17 0.007432664 +18 0.008870075 +19 0.01113487 +20 0.01261878 +21 0.01434221 +22 0.01700978 +23 0.01779681 +24 0.01841096 +25 0.01955121 +26 0.01604579 +27 0.01118829 +28 0.005362288 +29 -0.01143713 +30 -0.03188876 +31 -0.05658606 +32 -0.1088274 +33 -0.1679442 +34 -0.2370264 +35 -0.4264827 +36 -0.7532949 +37 -0.5130828 +38 -0.2543406 +39 -0.1856063 +40 -0.1168721 +41 -0.05084749 +42 -0.0305055 +43 -0.01016352 +44 -0.001088105 +45 0.002315389 +46 0.005718884 +47 0.003568571 +48 0.002289711 +49 0.00101085 +50 -0.0005284745 +51 -0.002022759 +52 -0.003517043 +53 -0.003075908 +54 -0.004868227 +55 -0.006660545 +56 -0.00605846 +57 -0.009083388 +58 -0.01210832 +59 -0.01142004 +Maximum potential change = 0.001171774 +Maximum charge distribution change = 0.0007143305 + +Current early stop count is: 0 + +Starting outer iteration number: 435 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999138 +2 3.99736 +3 0 +4 3.999552 +5 3.996812 +6 0 +7 4.00001 +8 3.99588 +9 0 +10 4.001266 +11 3.994336 +12 0 +13 4.001674 +14 3.992401 +15 0 +16 4.002068 +17 3.989882 +18 0 +19 4.003345 +20 3.986075 +21 0 +22 4.006168 +23 3.979761 +24 0 +25 4.009924 +26 3.96829 +27 0 +28 4.014751 +29 3.940606 +30 0 +31 4.017276 +32 3.833293 +33 0 +34 4.008054 +35 3.058745 +36 0 +37 33.20121 +38 14.62148 +39 28.7611 +40 0 +41 14.09875 +42 28.57057 +43 0 +44 13.82882 +45 28.44097 +46 0 +47 13.78288 +48 28.41232 +49 0 +50 13.80811 +51 28.42037 +52 0 +53 13.81857 +54 28.42153 +55 0 +56 13.83368 +57 28.43163 +58 0 +59 13.83943 +60 28.4491 + +Charge difference profile (A^-1): +1 -0.0002892238 +2 0.001438865 +3 0 +4 -0.0006953483 +5 0.001972978 +6 0 +7 -0.001161409 +8 0.002918432 +9 0 +10 -0.002408773 +11 0.00444917 +12 0 +13 -0.002825287 +14 0.006398021 +15 0 +16 -0.00321054 +17 0.008903369 +18 0 +19 -0.004496251 +20 0.0127232 +21 0 +22 -0.007311328 +23 0.01902407 +24 0 +25 -0.01107518 +26 0.03050883 +27 0 +28 -0.01589406 +29 0.05817894 +30 0 +31 -0.01842791 +32 0.1655059 +33 0 +34 -0.009196914 +35 0.9400399 +36 0 +37 -4.778636 +38 -0.8051816 +39 -0.3357086 +40 0 +41 -0.2884013 +42 -0.1480038 +43 0 +44 -0.01252032 +45 -0.01557758 +46 0 +47 0.02747029 +48 0.01024656 +49 0 +50 0.008194121 +51 0.005017222 +52 0 +53 -0.008223413 +54 0.001042406 +55 0 +56 -0.01738041 +57 -0.006239077 +58 0 +59 -0.02908239 +60 -0.02652542 + + +Inner cycle number 1: +Max det_pot = 0.006611106 + +Inner cycle number 2: +Max det_pot = 0.001390215 + +Inner cycle number 3: +Max det_pot = 0.001258426 + +Inner cycle number 4: +Max det_pot = 0.001138539 + +Inner cycle number 5: +Max det_pot = 0.001029562 + +Inner cycle number 6: +Max det_pot = 0.0009305919 + +Inner cycle number 7: +Max det_pot = 0.000840789 + +Inner cycle number 8: +Max det_pot = 0.0007593678 + +Inner cycle number 9: +Max det_pot = 0.0006855986 + +Inner cycle number 10: +Max det_pot = 0.0006188054 + +Inner cycle number 11: +Max det_pot = 0.0005583639 + +Inner cycle number 12: +Max det_pot = 0.0005036991 + +Inner cycle number 13: +Max det_pot = 0.0004542826 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006788501 +1 -0.000636792 +2 -0.0006587535 +3 -0.0006357438 +4 -0.0004812189 +5 -0.0004254539 +6 -0.0003099625 +7 9.715161e-06 +8 0.0001790475 +9 0.0004377335 +10 0.00107365 +11 0.001476886 +12 0.002019398 +13 0.003056493 +14 0.003783689 +15 0.004724539 +16 0.006299636 +17 0.007453849 +18 0.008891408 +19 0.0111564 +20 0.0126363 +21 0.01435333 +22 0.01701246 +23 0.01778272 +24 0.01837494 +25 0.01948811 +26 0.01594176 +27 0.01103577 +28 0.005153889 +29 -0.01171842 +30 -0.03224972 +31 -0.05703221 +32 -0.1093727 +33 -0.1685893 +34 -0.2377686 +35 -0.4273391 +36 -0.7543481 +37 -0.5139407 +38 -0.2550211 +39 -0.1861282 +40 -0.1172353 +41 -0.051051 +42 -0.03064422 +43 -0.01023743 +44 -0.001111818 +45 0.002305955 +46 0.005723728 +47 0.003576864 +48 0.00229819 +49 0.001019515 +50 -0.0005253539 +51 -0.002021239 +52 -0.003517123 +53 -0.003080901 +54 -0.004875181 +55 -0.00666946 +56 -0.006071307 +57 -0.00909802 +58 -0.01212473 +59 -0.01143929 +Maximum potential change = 0.001170422 +Maximum charge distribution change = 0.0007140489 + +Current early stop count is: 0 + +Starting outer iteration number: 436 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99914 +2 3.997354 +3 0 +4 3.999555 +5 3.996806 +6 0 +7 4.000013 +8 3.995874 +9 0 +10 4.00127 +11 3.99433 +12 0 +13 4.00168 +14 3.992396 +15 0 +16 4.002077 +17 3.989877 +18 0 +19 4.003359 +20 3.986074 +21 0 +22 4.00619 +23 3.979763 +24 0 +25 4.009951 +26 3.96829 +27 0 +28 4.014777 +29 3.940591 +30 0 +31 4.017291 +32 3.833233 +33 0 +34 4.00805 +35 3.058567 +36 0 +37 33.20077 +38 14.62084 +39 28.76102 +40 0 +41 14.09897 +42 28.57076 +43 0 +44 13.82894 +45 28.44105 +46 0 +47 13.78288 +48 28.41233 +49 0 +50 13.80808 +51 28.42036 +52 0 +53 13.81854 +54 28.42152 +55 0 +56 13.83366 +57 28.43162 +58 0 +59 13.83941 +60 28.44908 + +Charge difference profile (A^-1): +1 -0.0002918053 +2 0.001444177 +3 0 +4 -0.0006980967 +5 0.001979153 +6 0 +7 -0.001164692 +8 0.002924959 +9 0 +10 -0.00241307 +11 0.004454472 +12 0 +13 -0.00283147 +14 0.006402763 +15 0 +16 -0.003219995 +17 0.008907412 +18 0 +19 -0.004510902 +20 0.01272487 +21 0 +22 -0.007332711 +23 0.01902187 +24 0 +25 -0.01110215 +26 0.03050876 +27 0 +28 -0.01592028 +29 0.05819433 +30 0 +31 -0.01844238 +32 0.1655652 +33 0 +34 -0.009193011 +35 0.9402181 +36 0 +37 -4.778202 +38 -0.8045387 +39 -0.3356326 +40 0 +41 -0.2886218 +42 -0.1481913 +43 0 +44 -0.01263834 +45 -0.01565794 +46 0 +47 0.027469 +48 0.01023532 +49 0 +50 0.008224648 +51 0.005027826 +52 0 +53 -0.008196499 +54 0.001052661 +55 0 +56 -0.01736214 +57 -0.006230629 +58 0 +59 -0.02906311 +60 -0.02651234 + + +Inner cycle number 1: +Max det_pot = 0.006609213 + +Inner cycle number 2: +Max det_pot = 0.001388637 + +Inner cycle number 3: +Max det_pot = 0.001256989 + +Inner cycle number 4: +Max det_pot = 0.001137233 + +Inner cycle number 5: +Max det_pot = 0.001028375 + +Inner cycle number 6: +Max det_pot = 0.0009295147 + +Inner cycle number 7: +Max det_pot = 0.000839812 + +Inner cycle number 8: +Max det_pot = 0.0007584823 + +Inner cycle number 9: +Max det_pot = 0.0006847966 + +Inner cycle number 10: +Max det_pot = 0.0006180795 + +Inner cycle number 11: +Max det_pot = 0.0005577072 + +Inner cycle number 12: +Max det_pot = 0.0005031054 + +Inner cycle number 13: +Max det_pot = 0.000453746 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006756853 +1 -0.0006333277 +2 -0.0006553631 +3 -0.0006321986 +4 -0.0004769272 +5 -0.0004209482 +6 -0.0003049704 +7 1.588639e-05 +8 0.0001857816 +9 0.0004453367 +10 0.001082922 +11 0.001487365 +12 0.002031349 +13 0.00307083 +14 0.003799717 +15 0.004742308 +16 0.006319957 +17 0.00747498 +18 0.008912652 +19 0.01117776 +20 0.01265364 +21 0.01436421 +22 0.01701479 +23 0.01776825 +24 0.01833846 +25 0.01942445 +26 0.01583715 +27 0.01088267 +28 0.004944854 +29 -0.01200024 +30 -0.0326111 +31 -0.05747868 +32 -0.1099181 +33 -0.1692342 +34 -0.2385104 +35 -0.4281947 +36 -0.7554002 +37 -0.5147981 +38 -0.2557017 +39 -0.1866503 +40 -0.1175988 +41 -0.05125487 +42 -0.03078322 +43 -0.01031157 +44 -0.001135669 +45 0.002296423 +46 0.005728515 +47 0.003585143 +48 0.002306666 +49 0.001028188 +50 -0.000522217 +51 -0.002019702 +52 -0.003517187 +53 -0.003085881 +54 -0.004882122 +55 -0.006678363 +56 -0.006084144 +57 -0.009112637 +58 -0.01214113 +59 -0.01145852 +Maximum potential change = 0.001169073 +Maximum charge distribution change = 0.0007142972 + +Current early stop count is: 0 + +Starting outer iteration number: 437 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999143 +2 3.997348 +3 0 +4 3.999558 +5 3.996798 +6 0 +7 4.000016 +8 3.995866 +9 0 +10 4.001274 +11 3.994324 +12 0 +13 4.001686 +14 3.99239 +15 0 +16 4.002087 +17 3.989872 +18 0 +19 4.003374 +20 3.986071 +21 0 +22 4.006211 +23 3.979764 +24 0 +25 4.009977 +26 3.968289 +27 0 +28 4.014804 +29 3.940574 +30 0 +31 4.017305 +32 3.833173 +33 0 +34 4.008046 +35 3.058388 +36 0 +37 33.20034 +38 14.6202 +39 28.76094 +40 0 +41 14.09919 +42 28.57095 +43 0 +44 13.82906 +45 28.44113 +46 0 +47 13.78288 +48 28.41235 +49 0 +50 13.80805 +51 28.42035 +52 0 +53 13.81852 +54 28.42151 +55 0 +56 13.83365 +57 28.43161 +58 0 +59 13.83939 +60 28.44907 + +Charge difference profile (A^-1): +1 -0.0002943825 +2 0.001450631 +3 0 +4 -0.0007008416 +5 0.001986558 +6 0 +7 -0.001167973 +8 0.002932731 +9 0 +10 -0.00241737 +11 0.004460981 +12 0 +13 -0.002837658 +14 0.006408749 +15 0 +16 -0.00322946 +17 0.008912739 +18 0 +19 -0.004525561 +20 0.01272783 +21 0 +22 -0.007354084 +23 0.01902095 +24 0 +25 -0.01112908 +26 0.03050999 +27 0 +28 -0.01594641 +29 0.058211 +30 0 +31 -0.01845678 +32 0.1656257 +33 0 +34 -0.009189101 +35 0.9403972 +36 0 +37 -4.777768 +38 -0.8038952 +39 -0.3355556 +40 0 +41 -0.2888413 +42 -0.1483784 +43 0 +44 -0.01275628 +45 -0.01573834 +46 0 +47 0.02746777 +48 0.010224 +49 0 +50 0.008255147 +51 0.005038384 +52 0 +53 -0.008169565 +54 0.00106292 +55 0 +56 -0.01734385 +57 -0.00622219 +58 0 +59 -0.0290439 +60 -0.02649928 + + +Inner cycle number 1: +Max det_pot = 0.006607335 + +Inner cycle number 2: +Max det_pot = 0.001387063 + +Inner cycle number 3: +Max det_pot = 0.001255556 + +Inner cycle number 4: +Max det_pot = 0.00113593 + +Inner cycle number 5: +Max det_pot = 0.001027191 + +Inner cycle number 6: +Max det_pot = 0.0009284397 + +Inner cycle number 7: +Max det_pot = 0.000838837 + +Inner cycle number 8: +Max det_pot = 0.0007575987 + +Inner cycle number 9: +Max det_pot = 0.0006839963 + +Inner cycle number 10: +Max det_pot = 0.0006173551 + +Inner cycle number 11: +Max det_pot = 0.0005570519 + +Inner cycle number 12: +Max det_pot = 0.0005025128 + +Inner cycle number 13: +Max det_pot = 0.0004532105 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006725023 +1 -0.0006298504 +2 -0.0006519559 +3 -0.0006286358 +4 -0.0004726246 +5 -0.000416423 +6 -0.0002999585 +7 2.206714e-05 +8 0.000192537 +9 0.00045296 +10 0.001092205 +11 0.001497862 +12 0.002043316 +13 0.003085165 +14 0.003815748 +15 0.004760065 +16 0.006340231 +17 0.007496055 +18 0.008933806 +19 0.01119896 +20 0.01267079 +21 0.01437483 +22 0.01701678 +23 0.01775338 +24 0.01830151 +25 0.01936022 +26 0.01573197 +27 0.01072896 +28 0.004735197 +29 -0.01228258 +30 -0.0329729 +31 -0.05792548 +32 -0.1104635 +33 -0.169879 +34 -0.2392518 +35 -0.4290497 +36 -0.756451 +37 -0.5156548 +38 -0.2563823 +39 -0.1871724 +40 -0.1179626 +41 -0.05145908 +42 -0.03092251 +43 -0.01038593 +44 -0.001159659 +45 0.002286792 +46 0.005733243 +47 0.003593406 +48 0.002315138 +49 0.001036869 +50 -0.0005190639 +51 -0.00201815 +52 -0.003517235 +53 -0.003090847 +54 -0.004889051 +55 -0.006687254 +56 -0.006096971 +57 -0.00912724 +58 -0.01215751 +59 -0.01147773 +Maximum potential change = 0.001167726 +Maximum charge distribution change = 0.0007150427 + +Current early stop count is: 0 + +Starting outer iteration number: 438 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999145 +2 3.99734 +3 0 +4 3.999561 +5 3.99679 +6 0 +7 4.00002 +8 3.995857 +9 0 +10 4.001279 +11 3.994316 +12 0 +13 4.001692 +14 3.992382 +15 0 +16 4.002096 +17 3.989865 +18 0 +19 4.003389 +20 3.986066 +21 0 +22 4.006233 +23 3.979763 +24 0 +25 4.010004 +26 3.968286 +27 0 +28 4.01483 +29 3.940556 +30 0 +31 4.017319 +32 3.833111 +33 0 +34 4.008042 +35 3.058207 +36 0 +37 33.1999 +38 14.61955 +39 28.76087 +40 0 +41 14.09941 +42 28.57114 +43 0 +44 13.82918 +45 28.44121 +46 0 +47 13.78288 +48 28.41236 +49 0 +50 13.80802 +51 28.42034 +52 0 +53 13.81849 +54 28.4215 +55 0 +56 13.83363 +57 28.4316 +58 0 +59 13.83937 +60 28.44906 + +Charge difference profile (A^-1): +1 -0.0002969593 +2 0.001458326 +3 0 +4 -0.0007035855 +5 0.001995328 +6 0 +7 -0.001171254 +8 0.002941913 +9 0 +10 -0.002421674 +11 0.00446884 +12 0 +13 -0.002843855 +14 0.006416143 +15 0 +16 -0.003238936 +17 0.008919566 +18 0 +19 -0.004540229 +20 0.01273234 +21 0 +22 -0.007375448 +23 0.01902154 +24 0 +25 -0.01115596 +26 0.03051277 +27 0 +28 -0.01597246 +29 0.05822925 +30 0 +31 -0.01847111 +32 0.1656877 +33 0 +34 -0.009185183 +35 0.9405776 +36 0 +37 -4.777334 +38 -0.8032515 +39 -0.335478 +40 0 +41 -0.28906 +42 -0.1485651 +43 0 +44 -0.01287417 +45 -0.01581876 +46 0 +47 0.02746651 +48 0.01021267 +49 0 +50 0.008285789 +51 0.005049005 +52 0 +53 -0.008142546 +54 0.001073191 +55 0 +56 -0.01732555 +57 -0.006213772 +58 0 +59 -0.02902473 +60 -0.02648622 + + +Inner cycle number 1: +Max det_pot = 0.006605467 + +Inner cycle number 2: +Max det_pot = 0.001385492 + +Inner cycle number 3: +Max det_pot = 0.001254126 + +Inner cycle number 4: +Max det_pot = 0.001134629 + +Inner cycle number 5: +Max det_pot = 0.001026009 + +Inner cycle number 6: +Max det_pot = 0.0009273672 + +Inner cycle number 7: +Max det_pot = 0.0008378643 + +Inner cycle number 8: +Max det_pot = 0.0007567171 + +Inner cycle number 9: +Max det_pot = 0.0006831979 + +Inner cycle number 10: +Max det_pot = 0.0006166324 + +Inner cycle number 11: +Max det_pot = 0.0005563982 + +Inner cycle number 12: +Max det_pot = 0.0005019217 + +Inner cycle number 13: +Max det_pot = 0.0004526762 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006693006 +1 -0.0006263549 +2 -0.0006485316 +3 -0.0006250556 +4 -0.0004683052 +5 -0.0004118783 +6 -0.0002949267 +7 2.826359e-05 +8 0.0001993136 +9 0.0004606035 +10 0.001101503 +11 0.001508378 +12 0.002055297 +13 0.003099505 +14 0.003831779 +15 0.004777811 +16 0.006360465 +17 0.007517074 +18 0.008954869 +19 0.01122002 +20 0.01268776 +21 0.0143852 +22 0.01701843 +23 0.01773811 +24 0.01826409 +25 0.01929545 +26 0.01562622 +27 0.01057467 +28 0.004524927 +29 -0.01256543 +30 -0.03333511 +31 -0.05837257 +32 -0.111009 +33 -0.1705236 +34 -0.2399929 +35 -0.429904 +36 -0.7575006 +37 -0.5165109 +38 -0.2570629 +39 -0.1876947 +40 -0.1183266 +41 -0.05166364 +42 -0.03106208 +43 -0.01046051 +44 -0.001183788 +45 0.002277063 +46 0.005737914 +47 0.003601654 +48 0.002323606 +49 0.001045557 +50 -0.0005158947 +51 -0.002016581 +52 -0.003517268 +53 -0.0030958 +54 -0.004895966 +55 -0.006696133 +56 -0.006109787 +57 -0.009141829 +58 -0.01217387 +59 -0.01149691 +Maximum potential change = 0.001166383 +Maximum charge distribution change = 0.0007152653 + +Current early stop count is: 0 + +Starting outer iteration number: 439 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999148 +2 3.997331 +3 0 +4 3.999563 +5 3.996779 +6 0 +7 4.000023 +8 3.995846 +9 0 +10 4.001283 +11 3.994307 +12 0 +13 4.001698 +14 3.992374 +15 0 +16 4.002106 +17 3.989857 +18 0 +19 4.003403 +20 3.98606 +21 0 +22 4.006254 +23 3.979761 +24 0 +25 4.010031 +26 3.968281 +27 0 +28 4.014856 +29 3.940535 +30 0 +31 4.017334 +32 3.833047 +33 0 +34 4.008038 +35 3.058025 +36 0 +37 33.19947 +38 14.61891 +39 28.76079 +40 0 +41 14.09963 +42 28.57132 +43 0 +44 13.82929 +45 28.44129 +46 0 +47 13.78288 +48 28.41237 +49 0 +50 13.80798 +51 28.42033 +52 0 +53 13.81846 +54 28.42149 +55 0 +56 13.83361 +57 28.43159 +58 0 +59 13.83935 +60 28.44904 + +Charge difference profile (A^-1): +1 -0.000299521 +2 0.001467282 +3 0 +4 -0.0007063118 +5 0.002005506 +6 0 +7 -0.00117452 +8 0.002952571 +9 0 +10 -0.002425966 +11 0.00447807 +12 0 +13 -0.002850042 +14 0.006424994 +15 0 +16 -0.003248404 +17 0.008928042 +18 0 +19 -0.004554886 +20 0.01273853 +21 0 +22 -0.007396784 +23 0.01902371 +24 0 +25 -0.01118277 +26 0.03051718 +27 0 +28 -0.01599841 +29 0.05824944 +30 0 +31 -0.01848533 +32 0.1657516 +33 0 +34 -0.009181235 +35 0.9407595 +36 0 +37 -4.776898 +38 -0.8026069 +39 -0.3353993 +40 0 +41 -0.2892778 +42 -0.1487513 +43 0 +44 -0.01299218 +45 -0.01589932 +46 0 +47 0.02746497 +48 0.01020122 +49 0 +50 0.008316424 +51 0.005059641 +52 0 +53 -0.008115675 +54 0.001083412 +55 0 +56 -0.01730707 +57 -0.006205227 +58 0 +59 -0.02900541 +60 -0.02647319 + + +Inner cycle number 1: +Max det_pot = 0.0066036 + +Inner cycle number 2: +Max det_pot = 0.001383925 + +Inner cycle number 3: +Max det_pot = 0.001252699 + +Inner cycle number 4: +Max det_pot = 0.001133331 + +Inner cycle number 5: +Max det_pot = 0.00102483 + +Inner cycle number 6: +Max det_pot = 0.0009262966 + +Inner cycle number 7: +Max det_pot = 0.0008368933 + +Inner cycle number 8: +Max det_pot = 0.0007558371 + +Inner cycle number 9: +Max det_pot = 0.0006824009 + +Inner cycle number 10: +Max det_pot = 0.000615911 + +Inner cycle number 11: +Max det_pot = 0.0005557456 + +Inner cycle number 12: +Max det_pot = 0.0005013317 + +Inner cycle number 13: +Max det_pot = 0.000452143 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006660797 +1 -0.0006228365 +2 -0.0006450897 +3 -0.0006214572 +4 -0.0004639636 +5 -0.0004073137 +6 -0.0002898748 +7 3.448173e-05 +8 0.0002061116 +9 0.0004682675 +10 0.001110823 +11 0.001518912 +12 0.002067293 +13 0.003113855 +14 0.003847811 +15 0.004795544 +16 0.006380665 +17 0.007538035 +18 0.00897584 +19 0.01124094 +20 0.01270453 +21 0.01439532 +22 0.01701976 +23 0.01772245 +24 0.01822621 +25 0.01923013 +26 0.0155199 +27 0.01041978 +28 0.004314057 +29 -0.0128488 +30 -0.03369774 +31 -0.05881996 +32 -0.1115546 +33 -0.171168 +34 -0.2407335 +35 -0.4307576 +36 -0.758549 +37 -0.5173663 +38 -0.2577435 +39 -0.1882172 +40 -0.1186908 +41 -0.05186855 +42 -0.03120193 +43 -0.01053531 +44 -0.001208056 +45 0.002267235 +46 0.005742526 +47 0.003609887 +48 0.00233207 +49 0.001054253 +50 -0.0005127092 +51 -0.002014997 +52 -0.003517284 +53 -0.003100739 +54 -0.004902869 +55 -0.006704999 +56 -0.006122592 +57 -0.009156404 +58 -0.01219022 +59 -0.01151608 +Maximum potential change = 0.001165042 +Maximum charge distribution change = 0.000716231 + +Current early stop count is: 0 + +Starting outer iteration number: 440 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99915 +2 3.997321 +3 0 +4 3.999566 +5 3.996768 +6 0 +7 4.000026 +8 3.995834 +9 0 +10 4.001287 +11 3.994296 +12 0 +13 4.001705 +14 3.992363 +15 0 +16 4.002115 +17 3.989847 +18 0 +19 4.003418 +20 3.986052 +21 0 +22 4.006275 +23 3.979758 +24 0 +25 4.010058 +26 3.968276 +27 0 +28 4.014881 +29 3.940513 +30 0 +31 4.017348 +32 3.832981 +33 0 +34 4.008034 +35 3.057842 +36 0 +37 33.19903 +38 14.61826 +39 28.76071 +40 0 +41 14.09984 +42 28.57151 +43 0 +44 13.82941 +45 28.44137 +46 0 +47 13.78288 +48 28.41238 +49 0 +50 13.80795 +51 28.42032 +52 0 +53 13.81844 +54 28.42148 +55 0 +56 13.83359 +57 28.43159 +58 0 +59 13.83933 +60 28.44903 + +Charge difference profile (A^-1): +1 -0.000302061 +2 0.001477388 +3 0 +4 -0.0007090138 +5 0.00201696 +6 0 +7 -0.001177763 +8 0.002964553 +9 0 +10 -0.002430237 +11 0.004488486 +12 0 +13 -0.002856211 +14 0.006435129 +15 0 +16 -0.003257858 +17 0.008938039 +18 0 +19 -0.004569526 +20 0.0127462 +21 0 +22 -0.007418083 +23 0.01902722 +24 0 +25 -0.01120951 +26 0.03052288 +27 0 +28 -0.01602425 +29 0.05827146 +30 0 +31 -0.01849945 +32 0.1658172 +33 0 +34 -0.00917725 +35 0.9409426 +36 0 +37 -4.776462 +38 -0.8019609 +39 -0.3353194 +40 0 +41 -0.2894947 +42 -0.1489372 +43 0 +44 -0.01311016 +45 -0.01597994 +46 0 +47 0.02746337 +48 0.01018976 +49 0 +50 0.008346941 +51 0.005070239 +52 0 +53 -0.008088638 +54 0.001093722 +55 0 +56 -0.01728835 +57 -0.00619654 +58 0 +59 -0.02898606 +60 -0.02646017 + + +Inner cycle number 1: +Max det_pot = 0.00660173 + +Inner cycle number 2: +Max det_pot = 0.001382359 + +Inner cycle number 3: +Max det_pot = 0.001251274 + +Inner cycle number 4: +Max det_pot = 0.001132035 + +Inner cycle number 5: +Max det_pot = 0.001023652 + +Inner cycle number 6: +Max det_pot = 0.0009252279 + +Inner cycle number 7: +Max det_pot = 0.000835924 + +Inner cycle number 8: +Max det_pot = 0.0007549586 + +Inner cycle number 9: +Max det_pot = 0.0006816052 + +Inner cycle number 10: +Max det_pot = 0.0006151909 + +Inner cycle number 11: +Max det_pot = 0.0005550941 + +Inner cycle number 12: +Max det_pot = 0.0005007426 + +Inner cycle number 13: +Max det_pot = 0.0004516106 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006628385 +1 -0.000619291 +2 -0.0006416294 +3 -0.0006178401 +4 -0.0004595951 +5 -0.0004027287 +6 -0.0002848022 +7 4.072648e-05 +8 0.0002129314 +9 0.0004759524 +10 0.001120169 +11 0.001529465 +12 0.002079304 +13 0.003128221 +14 0.003863844 +15 0.004813265 +16 0.006400837 +17 0.007558939 +18 0.008996719 +19 0.01126172 +20 0.01272111 +21 0.01440518 +22 0.01702077 +23 0.01770639 +24 0.01818787 +25 0.01916428 +26 0.015413 +27 0.01026431 +28 0.004102597 +29 -0.01313269 +30 -0.03406078 +31 -0.05926763 +32 -0.1121002 +33 -0.1718122 +34 -0.2414738 +35 -0.4316104 +36 -0.7595962 +37 -0.5182211 +38 -0.2584241 +39 -0.1887397 +40 -0.1190554 +41 -0.05207381 +42 -0.03134207 +43 -0.01061033 +44 -0.001232463 +45 0.002257309 +46 0.005747081 +47 0.003618104 +48 0.002340531 +49 0.001062957 +50 -0.0005095077 +51 -0.002013396 +52 -0.003517285 +53 -0.003105665 +54 -0.004909758 +55 -0.006713852 +56 -0.006135387 +57 -0.009170963 +58 -0.01220654 +59 -0.01153522 +Maximum potential change = 0.001163703 +Maximum charge distribution change = 0.0007177378 + +Current early stop count is: 0 + +Starting outer iteration number: 441 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999153 +2 3.99731 +3 0 +4 3.999569 +5 3.996756 +6 0 +7 4.000029 +8 3.995822 +9 0 +10 4.001292 +11 3.994285 +12 0 +13 4.001711 +14 3.992353 +15 0 +16 4.002124 +17 3.989836 +18 0 +19 4.003433 +20 3.986045 +21 0 +22 4.006296 +23 3.979754 +24 0 +25 4.010085 +26 3.96827 +27 0 +28 4.014907 +29 3.940491 +30 0 +31 4.017362 +32 3.832916 +33 0 +34 4.00803 +35 3.05766 +36 0 +37 33.19859 +38 14.61762 +39 28.76063 +40 0 +41 14.10006 +42 28.57169 +43 0 +44 13.82953 +45 28.44145 +46 0 +47 13.78289 +48 28.41239 +49 0 +50 13.80792 +51 28.42031 +52 0 +53 13.81841 +54 28.42147 +55 0 +56 13.83357 +57 28.43158 +58 0 +59 13.83931 +60 28.44902 + +Charge difference profile (A^-1): +1 -0.0003045801 +2 0.001488229 +3 0 +4 -0.0007116931 +5 0.002029101 +6 0 +7 -0.001180986 +8 0.002977094 +9 0 +10 -0.002434489 +11 0.004499383 +12 0 +13 -0.002862365 +14 0.006445764 +15 0 +16 -0.003267302 +17 0.008948545 +18 0 +19 -0.004584153 +20 0.01275409 +21 0 +22 -0.007439351 +23 0.01903084 +24 0 +25 -0.01123618 +26 0.03052827 +27 0 +28 -0.01605 +29 0.05829343 +30 0 +31 -0.01851349 +32 0.1658824 +33 0 +34 -0.009173237 +35 0.9411251 +36 0 +37 -4.776024 +38 -0.8013141 +39 -0.3352385 +40 0 +41 -0.2897107 +42 -0.1491226 +43 0 +44 -0.01322796 +45 -0.01606049 +46 0 +47 0.02746174 +48 0.01017817 +49 0 +50 0.008377329 +51 0.00508075 +52 0 +53 -0.008061903 +54 0.001103931 +55 0 +56 -0.01726978 +57 -0.006187901 +58 0 +59 -0.02896674 +60 -0.02644715 + + +Inner cycle number 1: +Max det_pot = 0.006599859 + +Inner cycle number 2: +Max det_pot = 0.001380797 + +Inner cycle number 3: +Max det_pot = 0.001249851 + +Inner cycle number 4: +Max det_pot = 0.001130742 + +Inner cycle number 5: +Max det_pot = 0.001022477 + +Inner cycle number 6: +Max det_pot = 0.0009241613 + +Inner cycle number 7: +Max det_pot = 0.0008349567 + +Inner cycle number 8: +Max det_pot = 0.000754082 + +Inner cycle number 9: +Max det_pot = 0.0006808113 + +Inner cycle number 10: +Max det_pot = 0.0006144723 + +Inner cycle number 11: +Max det_pot = 0.0005544441 + +Inner cycle number 12: +Max det_pot = 0.0005001549 + +Inner cycle number 13: +Max det_pot = 0.0004510794 +... converged at inner iteration number: 13 + +Converged potential from Poisson solver (V): +0 -0.0006595758 +1 -0.0006157164 +2 -0.0006381499 +3 -0.0006142035 +4 -0.0004551979 +5 -0.0003981225 +6 -0.0002797083 +7 4.699929e-05 +8 0.0002197735 +9 0.0004836589 +10 0.001129541 +11 0.001540037 +12 0.002091331 +13 0.003142602 +14 0.003879879 +15 0.004830974 +16 0.006420982 +17 0.007579784 +18 0.009017505 +19 0.01128236 +20 0.0127375 +21 0.0144148 +22 0.01702145 +23 0.01768994 +24 0.01814905 +25 0.01909789 +26 0.01530554 +27 0.01010824 +28 0.003890549 +29 -0.01341708 +30 -0.03442422 +31 -0.05971559 +32 -0.1126459 +33 -0.1724563 +34 -0.2422136 +35 -0.4324626 +36 -0.7606422 +37 -0.5190752 +38 -0.2591047 +39 -0.1892624 +40 -0.1194201 +41 -0.05227941 +42 -0.03148249 +43 -0.01068557 +44 -0.001257009 +45 0.002247284 +46 0.005751577 +47 0.003626306 +48 0.002348987 +49 0.001071669 +50 -0.00050629 +51 -0.00201178 +52 -0.00351727 +53 -0.003110577 +54 -0.004916635 +55 -0.006722693 +56 -0.006148171 +57 -0.009185509 +58 -0.01222285 +59 -0.01155434 +Maximum potential change = 0.001162368 +Maximum charge distribution change = 0.0007185965 + +Current early stop count is: 0 + +Starting outer iteration number: 442 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999155 +2 3.9973 +3 0 +4 3.999571 +5 3.996745 +6 0 +7 4.000033 +8 3.995812 +9 0 +10 4.001296 +11 3.994277 +12 0 +13 4.001717 +14 3.992345 +15 0 +16 4.002134 +17 3.989829 +18 0 +19 4.003447 +20 3.986042 +21 0 +22 4.006318 +23 3.979756 +24 0 +25 4.010111 +26 3.968273 +27 0 +28 4.014933 +29 3.940478 +30 0 +31 4.017376 +32 3.832862 +33 0 +34 4.008026 +35 3.057487 +36 0 +37 33.19816 +38 14.61697 +39 28.76055 +40 0 +41 14.10027 +42 28.57188 +43 0 +44 13.82965 +45 28.44153 +46 0 +47 13.78289 +48 28.4124 +49 0 +50 13.80789 +51 28.4203 +52 0 +53 13.81838 +54 28.42146 +55 0 +56 13.83355 +57 28.43157 +58 0 +59 13.8393 +60 28.449 + +Charge difference profile (A^-1): +1 -0.0003070813 +2 0.001498343 +3 0 +4 -0.0007143579 +5 0.002039671 +6 0 +7 -0.001184205 +8 0.002987066 +9 0 +10 -0.002438731 +11 0.004507763 +12 0 +13 -0.002868515 +14 0.006453619 +15 0 +16 -0.003276765 +17 0.008955392 +18 0 +19 -0.004598799 +20 0.01275659 +21 0 +22 -0.007460615 +23 0.01902901 +24 0 +25 -0.01126281 +26 0.03052567 +27 0 +28 -0.01607573 +29 0.05830693 +30 0 +31 -0.01852751 +32 0.1659365 +33 0 +34 -0.009169251 +35 0.9412979 +36 0 +37 -4.775588 +38 -0.8006673 +39 -0.335157 +40 0 +41 -0.2899258 +42 -0.1493075 +43 0 +44 -0.01334516 +45 -0.01614076 +46 0 +47 0.02746027 +48 0.01016668 +49 0 +50 0.008408202 +51 0.005091535 +52 0 +53 -0.008035006 +54 0.001114081 +55 0 +56 -0.01725162 +57 -0.006179433 +58 0 +59 -0.02894766 +60 -0.02643432 + + +Inner cycle number 1: +Max det_pot = 0.006598025 + +Inner cycle number 2: +Max det_pot = 0.001379239 + +Inner cycle number 3: +Max det_pot = 0.001248433 + +Inner cycle number 4: +Max det_pot = 0.001129452 + +Inner cycle number 5: +Max det_pot = 0.001021305 + +Inner cycle number 6: +Max det_pot = 0.0009230975 + +Inner cycle number 7: +Max det_pot = 0.0008339918 + +Inner cycle number 8: +Max det_pot = 0.0007532076 + +Inner cycle number 9: +Max det_pot = 0.0006800194 + +Inner cycle number 10: +Max det_pot = 0.0006137555 + +Inner cycle number 11: +Max det_pot = 0.0005537957 + +Inner cycle number 12: +Max det_pot = 0.0004995686 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006562928 +1 -0.0006122669 +2 -0.0006349167 +3 -0.0006105616 +4 -0.0004509663 +5 -0.0003938462 +6 -0.0002746125 +7 5.3022e-05 +8 0.0002261172 +9 0.0004913584 +10 0.001138531 +11 0.001549826 +12 0.00210333 +13 0.003156377 +14 0.003894698 +15 0.004848604 +16 0.006440235 +17 0.007598985 +18 0.009038114 +19 0.01130199 +20 0.01275243 +21 0.01442409 +22 0.01702181 +23 0.01767429 +24 0.01810986 +25 0.01903389 +26 0.01520557 +27 0.009952059 +28 0.003687173 +29 -0.01368049 +30 -0.03478682 +31 -0.06014394 +32 -0.1131502 +33 -0.173098 +34 -0.2429233 +35 -0.4332787 +36 -0.7616419 +37 -0.5198921 +38 -0.2597561 +39 -0.1897629 +40 -0.1197697 +41 -0.05247666 +42 -0.03161725 +43 -0.01075784 +44 -0.001280656 +45 0.002237586 +46 0.005755829 +47 0.003634147 +48 0.002357084 +49 0.001080021 +50 -0.0005031922 +51 -0.002010216 +52 -0.00351724 +53 -0.003115269 +54 -0.00492321 +55 -0.00673115 +56 -0.006160407 +57 -0.009199429 +58 -0.01223845 +59 -0.01157263 +Maximum potential change = 0.00111598 +Maximum charge distribution change = 0.0007187409 + +Current early stop count is: 0 + +Starting outer iteration number: 443 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999158 +2 3.997316 +3 0 +4 3.999574 +5 3.996776 +6 0 +7 4.000036 +8 3.995861 +9 0 +10 4.0013 +11 3.994327 +12 0 +13 4.001723 +14 3.9924 +15 0 +16 4.002144 +17 3.989902 +18 0 +19 4.003462 +20 3.98615 +21 0 +22 4.006339 +23 3.97987 +24 0 +25 4.010137 +26 3.968435 +27 0 +28 4.014956 +29 3.940634 +30 0 +31 4.017384 +32 3.833027 +33 0 +34 4.008014 +35 3.057508 +36 0 +37 33.19775 +38 14.61635 +39 28.76047 +40 0 +41 14.10048 +42 28.57206 +43 0 +44 13.82976 +45 28.44161 +46 0 +47 13.78289 +48 28.41241 +49 0 +50 13.80786 +51 28.42028 +52 0 +53 13.81836 +54 28.42145 +55 0 +56 13.83353 +57 28.43156 +58 0 +59 13.83928 +60 28.44899 + +Charge difference profile (A^-1): +1 -0.0003096285 +2 0.001482947 +3 0 +4 -0.0007171921 +5 0.002008673 +6 0 +7 -0.001187768 +8 0.002937428 +9 0 +10 -0.002443161 +11 0.004457862 +12 0 +13 -0.002874934 +14 0.006398244 +15 0 +16 -0.003286809 +17 0.008883123 +18 0 +19 -0.004613916 +20 0.01264858 +21 0 +22 -0.007481748 +23 0.01891493 +24 0 +25 -0.01128817 +26 0.03036337 +27 0 +28 -0.01609896 +29 0.05815057 +30 0 +31 -0.01853611 +32 0.165772 +33 0 +34 -0.009156635 +35 0.9412766 +36 0 +37 -4.775179 +38 -0.8000503 +39 -0.3350807 +40 0 +41 -0.2901327 +42 -0.1494853 +43 0 +44 -0.01345606 +45 -0.01621708 +46 0 +47 0.02745972 +48 0.01015632 +49 0 +50 0.008443249 +51 0.005104957 +52 0 +53 -0.008007656 +54 0.001124067 +55 0 +56 -0.01723216 +57 -0.006169876 +58 0 +59 -0.02892868 +60 -0.02642243 + + +Inner cycle number 1: +Max det_pot = 0.00656669 + +Inner cycle number 2: +Max det_pot = 0.001377762 + +Inner cycle number 3: +Max det_pot = 0.001247089 + +Inner cycle number 4: +Max det_pot = 0.00112823 + +Inner cycle number 5: +Max det_pot = 0.001020195 + +Inner cycle number 6: +Max det_pot = 0.0009220899 + +Inner cycle number 7: +Max det_pot = 0.000833078 + +Inner cycle number 8: +Max det_pot = 0.0007523795 + +Inner cycle number 9: +Max det_pot = 0.0006792694 + +Inner cycle number 10: +Max det_pot = 0.0006130767 + +Inner cycle number 11: +Max det_pot = 0.0005531816 + +Inner cycle number 12: +Max det_pot = 0.0004990135 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006530181 +1 -0.0006088813 +2 -0.0006316307 +3 -0.0006069325 +4 -0.0004468639 +5 -0.0003895076 +6 -0.0002695423 +7 5.884588e-05 +8 0.0002325466 +9 0.0004990214 +10 0.001147339 +11 0.001559747 +12 0.002115265 +13 0.00316996 +14 0.003909701 +15 0.004866111 +16 0.006459213 +17 0.00761837 +18 0.009058495 +19 0.01132112 +20 0.01276736 +21 0.01443306 +22 0.01702142 +23 0.01765801 +24 0.01807033 +25 0.01896845 +26 0.01510357 +27 0.009795949 +28 0.003481659 +29 -0.01394822 +30 -0.03514823 +31 -0.06057547 +32 -0.1136619 +33 -0.1737368 +34 -0.2436374 +35 -0.434099 +36 -0.7626451 +37 -0.520712 +38 -0.2604105 +39 -0.1902657 +40 -0.120121 +41 -0.05267509 +42 -0.03175286 +43 -0.01083063 +44 -0.001304533 +45 0.002227757 +46 0.005760047 +47 0.003642009 +48 0.002365217 +49 0.001088425 +50 -0.0005000639 +51 -0.002008629 +52 -0.003517194 +53 -0.003119969 +54 -0.0049298 +55 -0.006739631 +56 -0.006172686 +57 -0.009213395 +58 -0.0122541 +59 -0.01159099 +Maximum potential change = 0.001114768 +Maximum charge distribution change = 0.0006855112 + +Current early stop count is: 0 + +Starting outer iteration number: 444 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999161 +2 3.997285 +3 0 +4 3.999577 +5 3.996733 +6 0 +7 4.000039 +8 3.995804 +9 0 +10 4.001305 +11 3.994272 +12 0 +13 4.001729 +14 3.992342 +15 0 +16 4.002153 +17 3.989832 +18 0 +19 4.003476 +20 3.986059 +21 0 +22 4.006359 +23 3.979782 +24 0 +25 4.010161 +26 3.968312 +27 0 +28 4.014977 +29 3.940494 +30 0 +31 4.017391 +32 3.832815 +33 0 +34 4.008 +35 3.057204 +36 0 +37 33.19732 +38 14.61573 +39 28.76039 +40 0 +41 14.10068 +42 28.57223 +43 0 +44 13.82988 +45 28.44169 +46 0 +47 13.78289 +48 28.41243 +49 0 +50 13.80784 +51 28.42028 +52 0 +53 13.81833 +54 28.42144 +55 0 +56 13.83351 +57 28.43155 +58 0 +59 13.83926 +60 28.44898 + +Charge difference profile (A^-1): +1 -0.0003121309 +2 0.001513398 +3 0 +4 -0.0007198228 +5 0.00205231 +6 0 +7 -0.001190865 +8 0.002994885 +9 0 +10 -0.002447455 +11 0.004513103 +12 0 +13 -0.002881106 +14 0.00645688 +15 0 +16 -0.00329602 +17 0.008953025 +18 0 +19 -0.004628123 +20 0.01273942 +21 0 +22 -0.007502116 +23 0.01900258 +24 0 +25 -0.01131268 +26 0.03048621 +27 0 +28 -0.01611969 +29 0.0582912 +30 0 +31 -0.01854215 +32 0.165984 +33 0 +34 -0.009143011 +35 0.9415808 +36 0 +37 -4.774748 +38 -0.7994238 +39 -0.3349992 +40 0 +41 -0.2903373 +42 -0.1496631 +43 0 +44 -0.01357586 +45 -0.01629886 +46 0 +47 0.02745419 +48 0.01014387 +49 0 +50 0.00846609 +51 0.005111032 +52 0 +53 -0.007982961 +54 0.001134792 +55 0 +56 -0.01721143 +57 -0.006160894 +58 0 +59 -0.02891006 +60 -0.02640896 + + +Inner cycle number 1: +Max det_pot = 0.006538964 + +Inner cycle number 2: +Max det_pot = 0.001376273 + +Inner cycle number 3: +Max det_pot = 0.001245733 + +Inner cycle number 4: +Max det_pot = 0.001126997 + +Inner cycle number 5: +Max det_pot = 0.001019075 + +Inner cycle number 6: +Max det_pot = 0.0009210733 + +Inner cycle number 7: +Max det_pot = 0.0008321561 + +Inner cycle number 8: +Max det_pot = 0.0007515439 + +Inner cycle number 9: +Max det_pot = 0.0006785127 + +Inner cycle number 10: +Max det_pot = 0.0006123918 + +Inner cycle number 11: +Max det_pot = 0.0005525621 + +Inner cycle number 12: +Max det_pot = 0.0004984533 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006497262 +1 -0.0006053711 +2 -0.0006283083 +3 -0.0006032929 +4 -0.0004425784 +5 -0.0003851247 +6 -0.0002644632 +7 6.492004e-05 +8 0.0002390322 +9 0.0005066824 +10 0.001156392 +11 0.001569737 +12 0.002127177 +13 0.003183797 +14 0.003924779 +15 0.004883548 +16 0.006478464 +17 0.007637795 +18 0.009078721 +19 0.01134054 +20 0.01278218 +21 0.01444175 +22 0.01702115 +23 0.01764129 +24 0.01803052 +25 0.01890313 +26 0.01500061 +27 0.009639882 +28 0.003276231 +29 -0.01421762 +30 -0.03550863 +31 -0.06100651 +32 -0.1141762 +33 -0.1743732 +34 -0.244351 +35 -0.4349184 +36 -0.7636472 +37 -0.5215313 +38 -0.2610648 +39 -0.1907687 +40 -0.1204725 +41 -0.05287384 +42 -0.03188874 +43 -0.01090364 +44 -0.001328543 +45 0.002217831 +46 0.005764206 +47 0.003649855 +48 0.002373341 +49 0.001096827 +50 -0.0004969236 +51 -0.002007029 +52 -0.003517135 +53 -0.003124657 +54 -0.004936377 +55 -0.006748097 +56 -0.006184955 +57 -0.009227349 +58 -0.01226974 +59 -0.01160932 +Maximum potential change = 0.001113544 +Maximum charge distribution change = 0.0006961574 + +Current early stop count is: 0 + +Starting outer iteration number: 445 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999163 +2 3.997265 +3 0 +4 3.999579 +5 3.996706 +6 0 +7 4.000042 +8 3.995771 +9 0 +10 4.001309 +11 3.994241 +12 0 +13 4.001735 +14 3.99231 +15 0 +16 4.002162 +17 3.989795 +18 0 +19 4.003491 +20 3.986014 +21 0 +22 4.006379 +23 3.979741 +24 0 +25 4.010185 +26 3.968255 +27 0 +28 4.014998 +29 3.940421 +30 0 +31 4.017398 +32 3.832689 +33 0 +34 4.007988 +35 3.056974 +36 0 +37 33.19689 +38 14.6151 +39 28.76031 +40 0 +41 14.10089 +42 28.57241 +43 0 +44 13.82999 +45 28.44177 +46 0 +47 13.7829 +48 28.41244 +49 0 +50 13.80781 +51 28.42027 +52 0 +53 13.8183 +54 28.42143 +55 0 +56 13.8335 +57 28.43154 +58 0 +59 13.83924 +60 28.44897 + +Charge difference profile (A^-1): +1 -0.0003144571 +2 0.001533166 +3 0 +4 -0.0007222915 +5 0.002078572 +6 0 +7 -0.001193846 +8 0.003027483 +9 0 +10 -0.002451542 +11 0.004543947 +12 0 +13 -0.002887085 +14 0.006489038 +15 0 +16 -0.003305151 +17 0.008989931 +18 0 +19 -0.004642234 +20 0.01278423 +21 0 +22 -0.00752233 +23 0.01904365 +24 0 +25 -0.01133709 +26 0.03054347 +27 0 +28 -0.0161409 +29 0.05836393 +30 0 +31 -0.01854918 +32 0.1661101 +33 0 +34 -0.009130671 +35 0.9418107 +36 0 +37 -4.774322 +38 -0.7987964 +39 -0.3349166 +40 0 +41 -0.2905412 +42 -0.1498397 +43 0 +44 -0.0136885 +45 -0.01637628 +46 0 +47 0.0274524 +48 0.01013243 +49 0 +50 0.008494493 +51 0.005120751 +52 0 +53 -0.007957184 +54 0.001144549 +55 0 +56 -0.01719469 +57 -0.00615324 +58 0 +59 -0.02889175 +60 -0.02639648 + + +Inner cycle number 1: +Max det_pot = 0.006515068 + +Inner cycle number 2: +Max det_pot = 0.00137479 + +Inner cycle number 3: +Max det_pot = 0.001244384 + +Inner cycle number 4: +Max det_pot = 0.00112577 + +Inner cycle number 5: +Max det_pot = 0.00101796 + +Inner cycle number 6: +Max det_pot = 0.0009200614 + +Inner cycle number 7: +Max det_pot = 0.0008312383 + +Inner cycle number 8: +Max det_pot = 0.0007507122 + +Inner cycle number 9: +Max det_pot = 0.0006777595 + +Inner cycle number 10: +Max det_pot = 0.0006117101 + +Inner cycle number 11: +Max det_pot = 0.0005519454 + +Inner cycle number 12: +Max det_pot = 0.0004978957 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.000646416 +1 -0.0006018048 +2 -0.0006249516 +3 -0.0005996409 +4 -0.0004382209 +5 -0.0003807013 +6 -0.0002593737 +7 7.10853e-05 +8 0.0002455683 +9 0.000514345 +10 0.001165535 +11 0.001579787 +12 0.002139071 +13 0.003197718 +14 0.00393992 +15 0.004900923 +16 0.006497775 +17 0.007657245 +18 0.0090988 +19 0.01135996 +20 0.01279689 +21 0.01445019 +22 0.01702072 +23 0.01762416 +24 0.0179904 +25 0.0188375 +26 0.01489674 +27 0.009483779 +28 0.003070437 +29 -0.01448851 +30 -0.0358682 +31 -0.06143765 +32 -0.1146924 +33 -0.1750074 +34 -0.2450644 +35 -0.4357374 +36 -0.7646482 +37 -0.52235 +38 -0.2617192 +39 -0.1912717 +40 -0.1208242 +41 -0.05307291 +42 -0.03202488 +43 -0.01097684 +44 -0.001352681 +45 0.002207815 +46 0.005768311 +47 0.003657687 +48 0.002381461 +49 0.001105235 +50 -0.0004937685 +51 -0.002005415 +52 -0.003517062 +53 -0.003129331 +54 -0.004942942 +55 -0.006756554 +56 -0.006197214 +57 -0.009241289 +58 -0.01228536 +59 -0.01162764 +Maximum potential change = 0.001112327 +Maximum charge distribution change = 0.000697039 + +Current early stop count is: 0 + +Starting outer iteration number: 446 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999165 +2 3.997254 +3 0 +4 3.999582 +5 3.996693 +6 0 +7 4.000045 +8 3.995756 +9 0 +10 4.001313 +11 3.994227 +12 0 +13 4.001741 +14 3.992296 +15 0 +16 4.002172 +17 3.989782 +18 0 +19 4.003505 +20 3.986002 +21 0 +22 4.0064 +23 3.979733 +24 0 +25 4.01021 +26 3.968243 +27 0 +28 4.01502 +29 3.940396 +30 0 +31 4.017406 +32 3.832622 +33 0 +34 4.007977 +35 3.056796 +36 0 +37 33.19647 +38 14.61447 +39 28.76022 +40 0 +41 14.10109 +42 28.57259 +43 0 +44 13.8301 +45 28.44184 +46 0 +47 13.7829 +48 28.41245 +49 0 +50 13.80778 +51 28.42026 +52 0 +53 13.81828 +54 28.42142 +55 0 +56 13.83348 +57 28.43153 +58 0 +59 13.83922 +60 28.44895 + +Charge difference profile (A^-1): +1 -0.0003168022 +2 0.001544852 +3 0 +4 -0.0007247933 +5 0.00209206 +6 0 +7 -0.001196893 +8 0.003042176 +9 0 +10 -0.002455635 +11 0.004557406 +12 0 +13 -0.002893081 +14 0.006502248 +15 0 +16 -0.003314379 +17 0.009003098 +18 0 +19 -0.004656436 +20 0.01279659 +21 0 +22 -0.007542603 +23 0.01905219 +24 0 +25 -0.01136163 +26 0.03055559 +27 0 +28 -0.01616269 +29 0.05838919 +30 0 +31 -0.01855723 +32 0.1661767 +33 0 +34 -0.009119682 +35 0.9419893 +36 0 +37 -4.773899 +38 -0.7981712 +39 -0.3348344 +40 0 +41 -0.2907443 +42 -0.1500159 +43 0 +44 -0.01380131 +45 -0.01645388 +46 0 +47 0.02745049 +48 0.01012113 +49 0 +50 0.008523982 +51 0.005130977 +52 0 +53 -0.007931154 +54 0.001154543 +55 0 +56 -0.0171766 +57 -0.006144851 +58 0 +59 -0.02887326 +60 -0.02638405 + + +Inner cycle number 1: +Max det_pot = 0.006494523 + +Inner cycle number 2: +Max det_pot = 0.001373314 + +Inner cycle number 3: +Max det_pot = 0.00124304 + +Inner cycle number 4: +Max det_pot = 0.001124548 + +Inner cycle number 5: +Max det_pot = 0.00101685 + +Inner cycle number 6: +Max det_pot = 0.0009190538 + +Inner cycle number 7: +Max det_pot = 0.0008303245 + +Inner cycle number 8: +Max det_pot = 0.0007498841 + +Inner cycle number 9: +Max det_pot = 0.0006770095 + +Inner cycle number 10: +Max det_pot = 0.0006110313 + +Inner cycle number 11: +Max det_pot = 0.0005513314 + +Inner cycle number 12: +Max det_pot = 0.0004973406 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006430885 +1 -0.0005982131 +2 -0.0006215635 +3 -0.0005959767 +4 -0.0004338395 +5 -0.0003762415 +6 -0.0002542743 +7 7.72748e-05 +8 0.0002521488 +9 0.0005220104 +10 0.001174703 +11 0.00158989 +12 0.00215095 +13 0.003211653 +14 0.003955112 +15 0.00491824 +16 0.006517059 +17 0.007676704 +18 0.009118734 +19 0.01137925 +20 0.01281148 +21 0.01445836 +22 0.01701999 +23 0.01760662 +24 0.01794996 +25 0.01877138 +26 0.01479204 +27 0.009327569 +28 0.002864087 +29 -0.01476071 +30 -0.03622712 +31 -0.06186911 +32 -0.1152105 +33 -0.1756398 +34 -0.2457779 +35 -0.4365559 +36 -0.765648 +37 -0.5231681 +38 -0.2623735 +39 -0.1917749 +40 -0.1211762 +41 -0.0532723 +42 -0.03216127 +43 -0.01105025 +44 -0.001376949 +45 0.002197707 +46 0.005772362 +47 0.003665503 +48 0.002389577 +49 0.00111365 +50 -0.0004905986 +51 -0.002003786 +52 -0.003516974 +53 -0.003133994 +54 -0.004949496 +55 -0.006764998 +56 -0.006209463 +57 -0.009255216 +58 -0.01230097 +59 -0.01164593 +Maximum potential change = 0.001111114 +Maximum charge distribution change = 0.0006946921 + +Current early stop count is: 0 + +Starting outer iteration number: 447 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999168 +2 3.997246 +3 0 +4 3.999584 +5 3.996685 +6 0 +7 4.000048 +8 3.995748 +9 0 +10 4.001317 +11 3.99422 +12 0 +13 4.001747 +14 3.99229 +15 0 +16 4.002181 +17 3.989777 +18 0 +19 4.003519 +20 3.986001 +21 0 +22 4.00642 +23 3.979735 +24 0 +25 4.010235 +26 3.968245 +27 0 +28 4.015042 +29 3.940386 +30 0 +31 4.017414 +32 3.832574 +33 0 +34 4.007967 +35 3.056633 +36 0 +37 33.19605 +38 14.61385 +39 28.76014 +40 0 +41 14.10129 +42 28.57276 +43 0 +44 13.83022 +45 28.44192 +46 0 +47 13.7829 +48 28.41246 +49 0 +50 13.80775 +51 28.42025 +52 0 +53 13.81825 +54 28.42141 +55 0 +56 13.83346 +57 28.43152 +58 0 +59 13.8392 +60 28.44894 + +Charge difference profile (A^-1): +1 -0.0003191594 +2 0.001552938 +3 0 +4 -0.0007273152 +5 0.002100365 +6 0 +7 -0.001199973 +8 0.003050152 +9 0 +10 -0.002459741 +11 0.004564563 +12 0 +13 -0.002899094 +14 0.006508501 +15 0 +16 -0.00332365 +17 0.009007481 +18 0 +19 -0.004670681 +20 0.01279784 +21 0 +22 -0.00756291 +23 0.01905002 +24 0 +25 -0.01138626 +26 0.03055381 +27 0 +28 -0.01618483 +29 0.05839924 +30 0 +31 -0.01856601 +32 0.166225 +33 0 +34 -0.009109784 +35 0.942152 +36 0 +37 -4.773476 +38 -0.7975456 +39 -0.3347515 +40 0 +41 -0.2909466 +42 -0.1501917 +43 0 +44 -0.01391438 +45 -0.01653177 +46 0 +47 0.02744812 +48 0.01010972 +49 0 +50 0.00855342 +51 0.005141098 +52 0 +53 -0.007905167 +54 0.001164612 +55 0 +56 -0.0171578 +57 -0.006136108 +58 0 +59 -0.02885465 +60 -0.02637157 + + +Inner cycle number 1: +Max det_pot = 0.006476805 + +Inner cycle number 2: +Max det_pot = 0.001371841 + +Inner cycle number 3: +Max det_pot = 0.0012417 + +Inner cycle number 4: +Max det_pot = 0.001123329 + +Inner cycle number 5: +Max det_pot = 0.001015743 + +Inner cycle number 6: +Max det_pot = 0.0009180488 + +Inner cycle number 7: +Max det_pot = 0.0008294131 + +Inner cycle number 8: +Max det_pot = 0.0007490581 + +Inner cycle number 9: +Max det_pot = 0.0006762615 + +Inner cycle number 10: +Max det_pot = 0.0006103543 + +Inner cycle number 11: +Max det_pot = 0.0005507189 + +Inner cycle number 12: +Max det_pot = 0.0004967868 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006397449 +1 -0.0005946075 +2 -0.0006181462 +3 -0.0005923002 +4 -0.00042945 +5 -0.0003717487 +6 -0.0002491649 +7 8.346859e-05 +8 0.0002587686 +9 0.0005296797 +10 0.001183877 +11 0.001600039 +12 0.002162816 +13 0.003225581 +14 0.003970346 +15 0.004935502 +16 0.006536288 +17 0.007696161 +18 0.00913853 +19 0.01139838 +20 0.01282592 +21 0.01446626 +22 0.01701893 +23 0.01758867 +24 0.01790918 +25 0.01870473 +26 0.01468655 +27 0.009171194 +28 0.002657133 +29 -0.0150341 +30 -0.03658552 +31 -0.06230097 +32 -0.11573 +33 -0.1762707 +34 -0.2464913 +35 -0.4373741 +36 -0.7666468 +37 -0.5239857 +38 -0.2630278 +39 -0.1922781 +40 -0.1215284 +41 -0.053472 +42 -0.03229793 +43 -0.01112386 +44 -0.001401346 +45 0.002187506 +46 0.005776358 +47 0.003673305 +48 0.002397689 +49 0.001122073 +50 -0.0004874138 +51 -0.002002142 +52 -0.003516871 +53 -0.003138643 +54 -0.004956036 +55 -0.006773429 +56 -0.006221702 +57 -0.009269129 +58 -0.01231656 +59 -0.0116642 +Maximum potential change = 0.001109905 +Maximum charge distribution change = 0.0006950893 + +Current early stop count is: 0 + +Starting outer iteration number: 448 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99917 +2 3.997242 +3 0 +4 3.999587 +5 3.996682 +6 0 +7 4.000051 +8 3.995748 +9 0 +10 4.001321 +11 3.994219 +12 0 +13 4.001754 +14 3.992291 +15 0 +16 4.00219 +17 3.989782 +18 0 +19 4.003533 +20 3.98601 +21 0 +22 4.00644 +23 3.979747 +24 0 +25 4.010259 +26 3.968259 +27 0 +28 4.015064 +29 3.94039 +30 0 +31 4.017424 +32 3.832542 +33 0 +34 4.007958 +35 3.056485 +36 0 +37 33.19563 +38 14.61322 +39 28.76006 +40 0 +41 14.1015 +42 28.57294 +43 0 +44 13.83033 +45 28.442 +46 0 +47 13.7829 +48 28.41247 +49 0 +50 13.80772 +51 28.42024 +52 0 +53 13.81823 +54 28.4214 +55 0 +56 13.83344 +57 28.43152 +58 0 +59 13.83918 +60 28.44893 + +Charge difference profile (A^-1): +1 -0.0003215454 +2 0.001556797 +3 0 +4 -0.000729882 +5 0.002102931 +6 0 +7 -0.001203112 +8 0.003051114 +9 0 +10 -0.002463894 +11 0.004565389 +12 0 +13 -0.002905161 +14 0.006507652 +15 0 +16 -0.003333001 +17 0.009002718 +18 0 +19 -0.004685015 +20 0.01278835 +21 0 +22 -0.007583297 +23 0.01903793 +24 0 +25 -0.01141103 +26 0.03054004 +27 0 +28 -0.01620732 +29 0.05839501 +30 0 +31 -0.01857548 +32 0.1662568 +33 0 +34 -0.009100881 +35 0.9423003 +36 0 +37 -4.773055 +38 -0.7969208 +39 -0.3346685 +40 0 +41 -0.2911482 +42 -0.1503671 +43 0 +44 -0.01402756 +45 -0.01660981 +46 0 +47 0.02744564 +48 0.01009834 +49 0 +50 0.008582906 +51 0.005151142 +52 0 +53 -0.007879179 +54 0.001174811 +55 0 +56 -0.01713857 +57 -0.006127222 +58 0 +59 -0.028836 +60 -0.02635903 + + +Inner cycle number 1: +Max det_pot = 0.006461516 + +Inner cycle number 2: +Max det_pot = 0.001370374 + +Inner cycle number 3: +Max det_pot = 0.001240364 + +Inner cycle number 4: +Max det_pot = 0.001122114 + +Inner cycle number 5: +Max det_pot = 0.001014639 + +Inner cycle number 6: +Max det_pot = 0.0009170473 + +Inner cycle number 7: +Max det_pot = 0.0008285048 + +Inner cycle number 8: +Max det_pot = 0.000748235 + +Inner cycle number 9: +Max det_pot = 0.0006755161 + +Inner cycle number 10: +Max det_pot = 0.0006096796 + +Inner cycle number 11: +Max det_pot = 0.0005501087 + +Inner cycle number 12: +Max det_pot = 0.0004962351 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006363878 +1 -0.0005910034 +2 -0.000614703 +3 -0.000588613 +4 -0.000425073 +5 -0.0003672276 +6 -0.0002440474 +7 8.964206e-05 +8 0.0002654216 +9 0.0005373522 +10 0.001193035 +11 0.001610226 +12 0.00217467 +13 0.003239478 +14 0.003985612 +15 0.004952711 +16 0.006555432 +17 0.007715602 +18 0.009158188 +19 0.01141732 +20 0.01284022 +21 0.01447391 +22 0.01701751 +23 0.01757032 +24 0.01786804 +25 0.0186375 +26 0.01458031 +27 0.009014599 +28 0.002449521 +29 -0.01530855 +30 -0.03694354 +31 -0.06273329 +32 -0.1162508 +33 -0.1769001 +34 -0.2472047 +35 -0.4381918 +36 -0.7676445 +37 -0.5248026 +38 -0.2636821 +39 -0.1927815 +40 -0.1218809 +41 -0.05367202 +42 -0.03243485 +43 -0.01119767 +44 -0.001425873 +45 0.002177214 +46 0.0057803 +47 0.003681091 +48 0.002405797 +49 0.001130503 +50 -0.0004842145 +51 -0.002000484 +52 -0.003516753 +53 -0.003143279 +54 -0.004962564 +55 -0.006781848 +56 -0.006233931 +57 -0.009283029 +58 -0.01233213 +59 -0.01168246 +Maximum potential change = 0.0011087 +Maximum charge distribution change = 0.0006942564 + +Current early stop count is: 0 + +Starting outer iteration number: 449 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999172 +2 3.997245 +3 0 +4 3.99959 +5 3.996689 +6 0 +7 4.000055 +8 3.995758 +9 0 +10 4.001325 +11 3.994229 +12 0 +13 4.00176 +14 3.992303 +15 0 +16 4.0022 +17 3.989801 +18 0 +19 4.003548 +20 3.986037 +21 0 +22 4.006461 +23 3.979774 +24 0 +25 4.010284 +26 3.968291 +27 0 +28 4.015087 +29 3.940417 +30 0 +31 4.017434 +32 3.832536 +33 0 +34 4.00795 +35 3.056359 +36 0 +37 33.19521 +38 14.6126 +39 28.75997 +40 0 +41 14.1017 +42 28.57311 +43 0 +44 13.83044 +45 28.44208 +46 0 +47 13.7829 +48 28.41248 +49 0 +50 13.80769 +51 28.42023 +52 0 +53 13.8182 +54 28.42138 +55 0 +56 13.83342 +57 28.43151 +58 0 +59 13.83916 +60 28.44892 + +Charge difference profile (A^-1): +1 -0.0003239961 +2 0.001553834 +3 0 +4 -0.0007325441 +5 0.002096315 +6 0 +7 -0.001206373 +8 0.003040968 +9 0 +10 -0.002468149 +11 0.004556309 +12 0 +13 -0.002911346 +14 0.006495631 +15 0 +16 -0.003342514 +17 0.008983427 +18 0 +19 -0.00469953 +20 0.01276209 +21 0 +22 -0.007603849 +23 0.01901052 +24 0 +25 -0.01143604 +26 0.03050801 +27 0 +28 -0.01623025 +29 0.05836824 +30 0 +31 -0.01858571 +32 0.1662628 +33 0 +34 -0.009092966 +35 0.9424263 +36 0 +37 -4.772638 +38 -0.7962979 +39 -0.3345858 +40 0 +41 -0.291349 +42 -0.1505423 +43 0 +44 -0.01414118 +45 -0.01668814 +46 0 +47 0.02744289 +48 0.01008695 +49 0 +50 0.008612486 +51 0.005161103 +52 0 +53 -0.00785318 +54 0.001185235 +55 0 +56 -0.01711887 +57 -0.006118229 +58 0 +59 -0.02881727 +60 -0.02634634 + + +Inner cycle number 1: +Max det_pot = 0.006448357 + +Inner cycle number 2: +Max det_pot = 0.001368913 + +Inner cycle number 3: +Max det_pot = 0.001239034 + +Inner cycle number 4: +Max det_pot = 0.001120905 + +Inner cycle number 5: +Max det_pot = 0.001013541 + +Inner cycle number 6: +Max det_pot = 0.00091605 + +Inner cycle number 7: +Max det_pot = 0.0008276004 + +Inner cycle number 8: +Max det_pot = 0.0007474155 + +Inner cycle number 9: +Max det_pot = 0.0006747739 + +Inner cycle number 10: +Max det_pot = 0.0006090079 + +Inner cycle number 11: +Max det_pot = 0.0005495011 + +Inner cycle number 12: +Max det_pot = 0.0004956857 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006330228 +1 -0.0005874256 +2 -0.0006112389 +3 -0.0005849188 +4 -0.0004207414 +5 -0.000362685 +6 -0.0002389264 +7 9.575539e-05 +8 0.0002720994 +9 0.0005450245 +10 0.001202141 +11 0.001620443 +12 0.002186508 +13 0.003253303 +14 0.004000897 +15 0.004969862 +16 0.006574436 +17 0.007735011 +18 0.009177705 +19 0.011436 +20 0.01285436 +21 0.01448128 +22 0.01701567 +23 0.01755157 +24 0.01782654 +25 0.01856963 +26 0.01447334 +27 0.008857732 +28 0.002241167 +29 -0.01558399 +30 -0.03730129 +31 -0.06316615 +32 -0.1167727 +33 -0.1775284 +34 -0.2479181 +35 -0.4390091 +36 -0.7686412 +37 -0.5256189 +38 -0.2643364 +39 -0.1932849 +40 -0.1222335 +41 -0.05387236 +42 -0.03257202 +43 -0.01127168 +44 -0.00145053 +45 0.002166828 +46 0.005784186 +47 0.003688862 +48 0.002413901 +49 0.00113894 +50 -0.0004810004 +51 -0.001998811 +52 -0.003516621 +53 -0.003147903 +54 -0.004969078 +55 -0.006790252 +56 -0.00624615 +57 -0.009296915 +58 -0.01234768 +59 -0.01170069 +Maximum potential change = 0.001107501 +Maximum charge distribution change = 0.0006921189 + +Current early stop count is: 0 + +Starting outer iteration number: 450 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999175 +2 3.997258 +3 0 +4 3.999593 +5 3.996709 +6 0 +7 4.000058 +8 3.995785 +9 0 +10 4.00133 +11 3.994253 +12 0 +13 4.001766 +14 3.992332 +15 0 +16 4.002209 +17 3.989843 +18 0 +19 4.003563 +20 3.986089 +21 0 +22 4.006482 +23 3.979825 +24 0 +25 4.01031 +26 3.968351 +27 0 +28 4.015111 +29 3.940479 +30 0 +31 4.017445 +32 3.83257 +33 0 +34 4.007943 +35 3.056267 +36 0 +37 33.1948 +38 14.61198 +39 28.75989 +40 0 +41 14.1019 +42 28.57329 +43 0 +44 13.83056 +45 28.44216 +46 0 +47 13.78291 +48 28.41249 +49 0 +50 13.80766 +51 28.42022 +52 0 +53 13.81817 +54 28.42137 +55 0 +56 13.8334 +57 28.4315 +58 0 +59 13.83915 +60 28.4489 + +Charge difference profile (A^-1): +1 -0.0003265813 +2 0.001540275 +3 0 +4 -0.0007353936 +5 0.002075443 +6 0 +7 -0.001209861 +8 0.003013591 +9 0 +10 -0.002472607 +11 0.004531902 +12 0 +13 -0.002917759 +14 0.00646631 +15 0 +16 -0.003352329 +17 0.008941584 +18 0 +19 -0.004714381 +20 0.01270986 +21 0 +22 -0.007624712 +23 0.01895939 +24 0 +25 -0.01146142 +26 0.03044772 +27 0 +28 -0.0162538 +29 0.0583063 +30 0 +31 -0.01859687 +32 0.1662284 +33 0 +34 -0.009086131 +35 0.9425175 +36 0 +37 -4.772225 +38 -0.7956782 +39 -0.3345041 +40 0 +41 -0.2915491 +42 -0.1507172 +43 0 +44 -0.014256 +45 -0.01676722 +46 0 +47 0.02743934 +48 0.01007538 +49 0 +50 0.008641348 +51 0.005170611 +52 0 +53 -0.007827172 +54 0.001195887 +55 0 +56 -0.01709872 +57 -0.006109179 +58 0 +59 -0.02879824 +60 -0.02633326 + + +Inner cycle number 1: +Max det_pot = 0.006437125 + +Inner cycle number 2: +Max det_pot = 0.001367459 + +Inner cycle number 3: +Max det_pot = 0.001237711 + +Inner cycle number 4: +Max det_pot = 0.001119702 + +Inner cycle number 5: +Max det_pot = 0.001012448 + +Inner cycle number 6: +Max det_pot = 0.000915058 + +Inner cycle number 7: +Max det_pot = 0.0008267008 + +Inner cycle number 8: +Max det_pot = 0.0007466002 + +Inner cycle number 9: +Max det_pot = 0.0006740356 + +Inner cycle number 10: +Max det_pot = 0.0006083397 + +Inner cycle number 11: +Max det_pot = 0.0005488966 + +Inner cycle number 12: +Max det_pot = 0.0004951392 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006296599 +1 -0.0005839122 +2 -0.0006077613 +3 -0.0005812253 +4 -0.0004165058 +5 -0.0003581308 +6 -0.0002338109 +7 0.0001017476 +8 0.0002787898 +9 0.0005526888 +10 0.001211142 +11 0.001630676 +12 0.002198323 +13 0.003266995 +14 0.004016187 +15 0.004986946 +16 0.006593222 +17 0.007754369 +18 0.009197068 +19 0.01145433 +20 0.01286831 +21 0.01448838 +22 0.01701332 +23 0.01753241 +24 0.01778463 +25 0.01850102 +26 0.01436568 +27 0.008700535 +28 0.002031948 +29 -0.01586035 +30 -0.03765887 +31 -0.06359971 +32 -0.1172956 +33 -0.1781557 +34 -0.2486316 +35 -0.4398262 +36 -0.7696367 +37 -0.5264347 +38 -0.2649906 +39 -0.1937885 +40 -0.1225864 +41 -0.05407302 +42 -0.03270946 +43 -0.0113459 +44 -0.001475317 +45 0.002156349 +46 0.005788016 +47 0.003696618 +48 0.002422 +49 0.001147383 +50 -0.0004777721 +51 -0.001997123 +52 -0.003516475 +53 -0.003152514 +54 -0.004975578 +55 -0.006798643 +56 -0.006258358 +57 -0.009310787 +58 -0.01236322 +59 -0.0117189 +Maximum potential change = 0.001106307 +Maximum charge distribution change = 0.0006885076 + +Current early stop count is: 0 + +Starting outer iteration number: 451 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999178 +2 3.997281 +3 0 +4 3.999596 +5 3.996743 +6 0 +7 4.000062 +8 3.995827 +9 0 +10 4.001334 +11 3.994291 +12 0 +13 4.001773 +14 3.992377 +15 0 +16 4.00222 +17 3.989905 +18 0 +19 4.003578 +20 3.986163 +21 0 +22 4.006503 +23 3.979897 +24 0 +25 4.010336 +26 3.968435 +27 0 +28 4.015135 +29 3.940571 +30 0 +31 4.017457 +32 3.832639 +33 0 +34 4.007938 +35 3.056206 +36 0 +37 33.19439 +38 14.61136 +39 28.75981 +40 0 +41 14.1021 +42 28.57346 +43 0 +44 13.83067 +45 28.44224 +46 0 +47 13.78291 +48 28.41251 +49 0 +50 13.80763 +51 28.42021 +52 0 +53 13.81815 +54 28.42136 +55 0 +56 13.83338 +57 28.43149 +58 0 +59 13.83913 +60 28.44889 + +Charge difference profile (A^-1): +1 -0.0003293828 +2 0.001517451 +3 0 +4 -0.000738517 +5 0.002042177 +6 0 +7 -0.001213664 +8 0.002971285 +9 0 +10 -0.002477361 +11 0.004494202 +12 0 +13 -0.002924492 +14 0.006422001 +15 0 +16 -0.003362535 +17 0.008880259 +18 0 +19 -0.004729659 +20 0.01263526 +21 0 +22 -0.007645982 +23 0.01888783 +24 0 +25 -0.01148728 +26 0.03036315 +27 0 +28 -0.01627804 +29 0.05821416 +30 0 +31 -0.01860899 +32 0.1661595 +33 0 +34 -0.009080376 +35 0.9425786 +36 0 +37 -4.771818 +38 -0.7950624 +39 -0.3344236 +40 0 +41 -0.2917486 +42 -0.1508921 +43 0 +44 -0.01437347 +45 -0.01684766 +46 0 +47 0.0274348 +48 0.0100633 +49 0 +50 0.008667518 +51 0.005178806 +52 0 +53 -0.007801275 +54 0.001206695 +55 0 +56 -0.0170792 +57 -0.006100663 +58 0 +59 -0.02877916 +60 -0.02631971 + + +Inner cycle number 1: +Max det_pot = 0.006427609 + +Inner cycle number 2: +Max det_pot = 0.001366013 + +Inner cycle number 3: +Max det_pot = 0.001236394 + +Inner cycle number 4: +Max det_pot = 0.001118505 + +Inner cycle number 5: +Max det_pot = 0.00101136 + +Inner cycle number 6: +Max det_pot = 0.0009140714 + +Inner cycle number 7: +Max det_pot = 0.000825806 + +Inner cycle number 8: +Max det_pot = 0.0007457894 + +Inner cycle number 9: +Max det_pot = 0.0006733013 + +Inner cycle number 10: +Max det_pot = 0.0006076751 + +Inner cycle number 11: +Max det_pot = 0.0005482955 + +Inner cycle number 12: +Max det_pot = 0.0004945957 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006263107 +1 -0.0005804926 +2 -0.0006042788 +3 -0.0005775414 +4 -0.0004124045 +5 -0.0003535765 +6 -0.000228712 +7 0.0001075729 +8 0.0002854792 +9 0.0005603356 +10 0.001219996 +11 0.001640913 +12 0.002210105 +13 0.003280507 +14 0.004031463 +15 0.005003952 +16 0.006611729 +17 0.007773654 +18 0.009216265 +19 0.01147224 +20 0.01288206 +21 0.01449518 +22 0.0170104 +23 0.01751282 +24 0.01774229 +25 0.01843159 +26 0.01425732 +27 0.008542955 +28 0.00182177 +29 -0.01613758 +30 -0.03801641 +31 -0.06403408 +32 -0.1178193 +33 -0.1787821 +34 -0.2493454 +35 -0.4406429 +36 -0.7706312 +37 -0.5272498 +38 -0.2656448 +39 -0.1942922 +40 -0.1229395 +41 -0.05427398 +42 -0.03284716 +43 -0.01142033 +44 -0.001500236 +45 0.002145776 +46 0.005791789 +47 0.003704358 +48 0.002430093 +49 0.001155829 +50 -0.0004745303 +51 -0.001995422 +52 -0.003516313 +53 -0.003157111 +54 -0.004982066 +55 -0.00680702 +56 -0.006270555 +57 -0.009324645 +58 -0.01237874 +59 -0.01173709 +Maximum potential change = 0.00110512 +Maximum charge distribution change = 0.0006842472 + +Current early stop count is: 0 + +Starting outer iteration number: 452 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999181 +2 3.997289 +3 0 +4 3.999599 +5 3.996756 +6 0 +7 4.000066 +8 3.995845 +9 0 +10 4.001339 +11 3.994307 +12 0 +13 4.00178 +14 3.992396 +15 0 +16 4.00223 +17 3.989934 +18 0 +19 4.003593 +20 3.9862 +21 0 +22 4.006524 +23 3.979934 +24 0 +25 4.010361 +26 3.968479 +27 0 +28 4.015159 +29 3.940611 +30 0 +31 4.017469 +32 3.832648 +33 0 +34 4.007932 +35 3.056094 +36 0 +37 33.19397 +38 14.61074 +39 28.75973 +40 0 +41 14.10229 +42 28.57364 +43 0 +44 13.83079 +45 28.44232 +46 0 +47 13.78292 +48 28.41252 +49 0 +50 13.80761 +51 28.4202 +52 0 +53 13.81812 +54 28.42135 +55 0 +56 13.83336 +57 28.43148 +58 0 +59 13.83911 +60 28.44888 + +Charge difference profile (A^-1): +1 -0.0003322364 +2 0.001509208 +3 0 +4 -0.0007416616 +5 0.002028932 +6 0 +7 -0.001217455 +8 0.002953447 +9 0 +10 -0.002482151 +11 0.004478151 +12 0 +13 -0.002931233 +14 0.006402253 +15 0 +16 -0.00337266 +17 0.008851299 +18 0 +19 -0.004744826 +20 0.0125982 +21 0 +22 -0.00766719 +23 0.0188506 +24 0 +25 -0.01151304 +26 0.03032004 +27 0 +28 -0.0163021 +29 0.05817405 +30 0 +31 -0.01862104 +32 0.1661506 +33 0 +34 -0.009074858 +35 0.9426912 +36 0 +37 -4.771401 +38 -0.794441 +39 -0.33434 +40 0 +41 -0.291947 +42 -0.1510672 +43 0 +44 -0.01449306 +45 -0.01692885 +46 0 +47 0.02742981 +48 0.01005012 +49 0 +50 0.008688758 +51 0.005185018 +52 0 +53 -0.007775977 +54 0.001216823 +55 0 +56 -0.0170632 +57 -0.006093754 +58 0 +59 -0.02876059 +60 -0.02630616 + + +Inner cycle number 1: +Max det_pot = 0.006419281 + +Inner cycle number 2: +Max det_pot = 0.001364564 + +Inner cycle number 3: +Max det_pot = 0.001235076 + +Inner cycle number 4: +Max det_pot = 0.001117306 + +Inner cycle number 5: +Max det_pot = 0.001010271 + +Inner cycle number 6: +Max det_pot = 0.0009130826 + +Inner cycle number 7: +Max det_pot = 0.0008249094 + +Inner cycle number 8: +Max det_pot = 0.0007449768 + +Inner cycle number 9: +Max det_pot = 0.0006725654 + +Inner cycle number 10: +Max det_pot = 0.0006070091 + +Inner cycle number 11: +Max det_pot = 0.0005476931 + +Inner cycle number 12: +Max det_pot = 0.0004940511 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006229727 +1 -0.0005770976 +2 -0.0006007916 +3 -0.0005738653 +4 -0.0004083423 +5 -0.0003490219 +6 -0.0002236272 +7 0.0001133472 +8 0.0002921678 +9 0.0005679669 +10 0.001228806 +11 0.001651151 +12 0.002221857 +13 0.003293957 +14 0.004046725 +15 0.005020885 +16 0.006630111 +17 0.007792862 +18 0.009235301 +19 0.01148991 +20 0.0128956 +21 0.01450168 +22 0.01700708 +23 0.01749281 +24 0.01769953 +25 0.01836154 +26 0.01414828 +27 0.00838497 +28 0.001610884 +29 -0.01641562 +30 -0.03837395 +31 -0.06446894 +32 -0.1183438 +33 -0.1794078 +34 -0.250059 +35 -0.4414592 +36 -0.7716246 +37 -0.5280644 +38 -0.266299 +39 -0.1947959 +40 -0.1232928 +41 -0.05447527 +42 -0.03298512 +43 -0.01149496 +44 -0.001525287 +45 0.002135108 +46 0.005795504 +47 0.003712081 +48 0.002438176 +49 0.001164272 +50 -0.0004712762 +51 -0.001993707 +52 -0.003516138 +53 -0.003161696 +54 -0.004988542 +55 -0.006815389 +56 -0.006282744 +57 -0.009338491 +58 -0.01239424 +59 -0.01175527 +Maximum potential change = 0.001103931 +Maximum charge distribution change = 0.0006904992 + +Current early stop count is: 0 + +Starting outer iteration number: 453 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999183 +2 3.997263 +3 0 +4 3.999601 +5 3.996722 +6 0 +7 4.000069 +8 3.995805 +9 0 +10 4.001344 +11 3.994272 +12 0 +13 4.001786 +14 3.992358 +15 0 +16 4.002239 +17 3.989886 +18 0 +19 4.003607 +20 3.986149 +21 0 +22 4.006545 +23 3.979891 +24 0 +25 4.010386 +26 3.968425 +27 0 +28 4.015182 +29 3.94053 +30 0 +31 4.01748 +32 3.832517 +33 0 +34 4.007926 +35 3.055861 +36 0 +37 33.19353 +38 14.61011 +39 28.75964 +40 0 +41 14.10249 +42 28.57381 +43 0 +44 13.83091 +45 28.4424 +46 0 +47 13.78292 +48 28.41253 +49 0 +50 13.80759 +51 28.4202 +52 0 +53 13.8181 +54 28.42134 +55 0 +56 13.83335 +57 28.43148 +58 0 +59 13.83909 +60 28.44886 + +Charge difference profile (A^-1): +1 -0.0003347364 +2 0.001535867 +3 0 +4 -0.0007443235 +5 0.002063224 +6 0 +7 -0.001220653 +8 0.002993444 +9 0 +10 -0.00248645 +11 0.004513346 +12 0 +13 -0.002937401 +14 0.006440544 +15 0 +16 -0.00338198 +17 0.008898539 +18 0 +19 -0.004759087 +20 0.01264924 +21 0 +22 -0.007687593 +23 0.0188939 +24 0 +25 -0.01153787 +26 0.03037369 +27 0 +28 -0.01632488 +29 0.05825521 +30 0 +31 -0.01863176 +32 0.1662815 +33 0 +34 -0.009068469 +35 0.9429239 +36 0 +37 -4.770961 +38 -0.7938038 +39 -0.3342488 +40 0 +41 -0.2921441 +42 -0.1512414 +43 0 +44 -0.01460957 +45 -0.01700818 +46 0 +47 0.02742603 +48 0.01003649 +49 0 +50 0.00870933 +51 0.005191489 +52 0 +53 -0.007751193 +54 0.001225679 +55 0 +56 -0.01705059 +57 -0.006087871 +58 0 +59 -0.02874256 +60 -0.02629346 + + +Inner cycle number 1: +Max det_pot = 0.006411504 + +Inner cycle number 2: +Max det_pot = 0.001363101 + +Inner cycle number 3: +Max det_pot = 0.001233744 + +Inner cycle number 4: +Max det_pot = 0.001116095 + +Inner cycle number 5: +Max det_pot = 0.001009172 + +Inner cycle number 6: +Max det_pot = 0.0009120847 + +Inner cycle number 7: +Max det_pot = 0.0008240044 + +Inner cycle number 8: +Max det_pot = 0.0007441567 + +Inner cycle number 9: +Max det_pot = 0.0006718227 + +Inner cycle number 10: +Max det_pot = 0.000606337 + +Inner cycle number 11: +Max det_pot = 0.000547085 + +Inner cycle number 12: +Max det_pot = 0.0004935014 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006196243 +1 -0.000573589 +2 -0.0005972883 +3 -0.0005701799 +4 -0.0004041313 +5 -0.0003444517 +6 -0.0002185354 +7 0.0001192995 +8 0.0002988737 +9 0.0005756021 +10 0.001237774 +11 0.001661408 +12 0.002233602 +13 0.003307572 +14 0.004061988 +15 0.005037774 +16 0.006648667 +17 0.007812017 +18 0.009254211 +19 0.01150769 +20 0.01290896 +21 0.01450792 +22 0.01700367 +23 0.01747242 +24 0.01765636 +25 0.01829125 +26 0.01403862 +27 0.008226601 +28 0.001399774 +29 -0.01669439 +30 -0.0387315 +31 -0.06490375 +32 -0.1188688 +33 -0.1800328 +34 -0.2507718 +35 -0.4422746 +36 -0.772617 +37 -0.5288783 +38 -0.2669532 +39 -0.1952998 +40 -0.1236464 +41 -0.05467686 +42 -0.03312333 +43 -0.0115698 +44 -0.001550469 +45 0.002124347 +46 0.005799163 +47 0.003719788 +48 0.002446249 +49 0.001172711 +50 -0.0004680096 +51 -0.00199198 +52 -0.00351595 +53 -0.003166268 +54 -0.00499501 +55 -0.006823752 +56 -0.006294924 +57 -0.009352324 +58 -0.01240972 +59 -0.01177342 +Maximum potential change = 0.00110273 +Maximum charge distribution change = 0.000707933 + +Current early stop count is: 0 + +Starting outer iteration number: 454 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999185 +2 3.997227 +3 0 +4 3.999604 +5 3.996675 +6 0 +7 4.000072 +8 3.99575 +9 0 +10 4.001347 +11 3.994223 +12 0 +13 4.001792 +14 3.992305 +15 0 +16 4.002248 +17 3.989819 +18 0 +19 4.003621 +20 3.986075 +21 0 +22 4.006565 +23 3.979827 +24 0 +25 4.010411 +26 3.968347 +27 0 +28 4.015204 +29 3.940417 +30 0 +31 4.01749 +32 3.83235 +33 0 +34 4.007919 +35 3.055598 +36 0 +37 33.19309 +38 14.60946 +39 28.75954 +40 0 +41 14.10269 +42 28.57398 +43 0 +44 13.83102 +45 28.44247 +46 0 +47 13.78292 +48 28.41255 +49 0 +50 13.80757 +51 28.42019 +52 0 +53 13.81807 +54 28.42134 +55 0 +56 13.83334 +57 28.43147 +58 0 +59 13.83907 +60 28.44885 + +Charge difference profile (A^-1): +1 -0.0003369446 +2 0.001571666 +3 0 +4 -0.0007466328 +5 0.002109948 +6 0 +7 -0.001223455 +8 0.003048505 +9 0 +10 -0.002490373 +11 0.004561791 +12 0 +13 -0.002943166 +14 0.006493898 +15 0 +16 -0.003390821 +17 0.008965687 +18 0 +19 -0.00477282 +20 0.01272313 +21 0 +22 -0.007707481 +23 0.01895794 +24 0 +25 -0.01156214 +26 0.03045207 +27 0 +28 -0.01634703 +29 0.05836791 +30 0 +31 -0.01864192 +32 0.1664485 +33 0 +34 -0.009061709 +35 0.9431873 +36 0 +37 -4.770516 +38 -0.793161 +39 -0.3341547 +40 0 +41 -0.2923402 +42 -0.1514147 +43 0 +44 -0.01472168 +45 -0.01708539 +46 0 +47 0.02742379 +48 0.01002361 +49 0 +50 0.008734349 +51 0.005200183 +52 0 +53 -0.007726208 +54 0.001234199 +55 0 +56 -0.0170373 +57 -0.006081286 +58 0 +59 -0.02872478 +60 -0.02628165 + + +Inner cycle number 1: +Max det_pot = 0.006404232 + +Inner cycle number 2: +Max det_pot = 0.001361637 + +Inner cycle number 3: +Max det_pot = 0.001232411 + +Inner cycle number 4: +Max det_pot = 0.001114883 + +Inner cycle number 5: +Max det_pot = 0.00100807 + +Inner cycle number 6: +Max det_pot = 0.0009110852 + +Inner cycle number 7: +Max det_pot = 0.0008230981 + +Inner cycle number 8: +Max det_pot = 0.0007433354 + +Inner cycle number 9: +Max det_pot = 0.000671079 + +Inner cycle number 10: +Max det_pot = 0.0006056638 + +Inner cycle number 11: +Max det_pot = 0.0005464761 + +Inner cycle number 12: +Max det_pot = 0.0004929508 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006162513 +1 -0.0005699498 +2 -0.0005937611 +3 -0.0005664738 +4 -0.0003997489 +5 -0.0003398555 +6 -0.0002134228 +7 0.0001254568 +8 0.0003056089 +9 0.0005832541 +10 0.001246924 +11 0.001671692 +12 0.002245354 +13 0.003321381 +14 0.004077264 +15 0.005054638 +16 0.006667434 +17 0.007831132 +18 0.009273015 +19 0.01152561 +20 0.01292216 +21 0.01451392 +22 0.01700021 +23 0.01745165 +24 0.01761281 +25 0.01822078 +26 0.01392838 +27 0.008067856 +28 0.001188499 +29 -0.01697381 +30 -0.03908907 +31 -0.06533843 +32 -0.1193944 +33 -0.1806572 +34 -0.2514837 +35 -0.443089 +36 -0.7736082 +37 -0.5296917 +38 -0.2676074 +39 -0.1958037 +40 -0.1240001 +41 -0.05487878 +42 -0.03326181 +43 -0.01164484 +44 -0.001575781 +45 0.002113493 +46 0.005802767 +47 0.003727478 +48 0.002454316 +49 0.001181153 +50 -0.0004647291 +51 -0.001990239 +52 -0.003515749 +53 -0.003170829 +54 -0.005001469 +55 -0.006832109 +56 -0.006307096 +57 -0.009366145 +58 -0.01242519 +59 -0.01179155 +Maximum potential change = 0.001101528 +Maximum charge distribution change = 0.0007142216 + +Current early stop count is: 0 + +Starting outer iteration number: 455 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999187 +2 3.997204 +3 0 +4 3.999606 +5 3.996646 +6 0 +7 4.000075 +8 3.995717 +9 0 +10 4.001351 +11 3.994194 +12 0 +13 4.001797 +14 3.992274 +15 0 +16 4.002257 +17 3.989781 +18 0 +19 4.003635 +20 3.986036 +21 0 +22 4.006585 +23 3.979795 +24 0 +25 4.010435 +26 3.968307 +27 0 +28 4.015227 +29 3.940352 +30 0 +31 4.017501 +32 3.832239 +33 0 +34 4.007912 +35 3.055382 +36 0 +37 33.19265 +38 14.60882 +39 28.75945 +40 0 +41 14.10288 +42 28.57416 +43 0 +44 13.83113 +45 28.44255 +46 0 +47 13.78293 +48 28.41256 +49 0 +50 13.80754 +51 28.42018 +52 0 +53 13.81805 +54 28.42133 +55 0 +56 13.83332 +57 28.43146 +58 0 +59 13.83905 +60 28.44884 + +Charge difference profile (A^-1): +1 -0.0003391192 +2 0.001594725 +3 0 +4 -0.0007489266 +5 0.002139048 +6 0 +7 -0.001226269 +8 0.003081697 +9 0 +10 -0.002494259 +11 0.004590556 +12 0 +13 -0.002948919 +14 0.006525117 +15 0 +16 -0.003399725 +17 0.009004004 +18 0 +19 -0.004786628 +20 0.01276277 +21 0 +22 -0.007727388 +23 0.01899017 +24 0 +25 -0.01158647 +26 0.03049117 +27 0 +28 -0.01636943 +29 0.05843306 +30 0 +31 -0.01865249 +32 0.1665598 +33 0 +34 -0.009055339 +35 0.9434025 +36 0 +37 -4.770077 +38 -0.7925216 +39 -0.3340617 +40 0 +41 -0.2925356 +42 -0.1515872 +43 0 +44 -0.01483184 +45 -0.01716181 +46 0 +47 0.02742212 +48 0.01001149 +49 0 +50 0.008763415 +51 0.005210714 +52 0 +53 -0.007700673 +54 0.001243052 +55 0 +56 -0.01702179 +57 -0.006073554 +58 0 +59 -0.02870684 +60 -0.02627017 + + +Inner cycle number 1: +Max det_pot = 0.00639764 + +Inner cycle number 2: +Max det_pot = 0.00136018 + +Inner cycle number 3: +Max det_pot = 0.001231085 + +Inner cycle number 4: +Max det_pot = 0.001113677 + +Inner cycle number 5: +Max det_pot = 0.001006975 + +Inner cycle number 6: +Max det_pot = 0.0009100909 + +Inner cycle number 7: +Max det_pot = 0.0008221963 + +Inner cycle number 8: +Max det_pot = 0.0007425183 + +Inner cycle number 9: +Max det_pot = 0.000670339 + +Inner cycle number 10: +Max det_pot = 0.0006049941 + +Inner cycle number 11: +Max det_pot = 0.0005458703 + +Inner cycle number 12: +Max det_pot = 0.0004924032 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006128528 +1 -0.0005662427 +2 -0.0005902096 +3 -0.0005627463 +4 -0.0003952816 +5 -0.0003352328 +6 -0.0002082887 +7 0.0001317122 +8 0.0003123733 +9 0.0005909242 +10 0.001256161 +11 0.001682003 +12 0.002257115 +13 0.003335275 +14 0.004092552 +15 0.005071478 +16 0.006686271 +17 0.007850206 +18 0.009291716 +19 0.01154351 +20 0.01293519 +21 0.01451968 +22 0.01699654 +23 0.01743052 +24 0.01756887 +25 0.01814992 +26 0.01381758 +27 0.007908717 +28 0.0009768293 +29 -0.01725385 +30 -0.03944672 +31 -0.06577325 +32 -0.1199204 +33 -0.1812809 +34 -0.2521949 +35 -0.4439026 +36 -0.7745984 +37 -0.5305044 +38 -0.2682615 +39 -0.1963078 +40 -0.1243541 +41 -0.055081 +42 -0.03340054 +43 -0.01172008 +44 -0.001601221 +45 0.002102548 +46 0.005806318 +47 0.003735152 +48 0.002462377 +49 0.001189602 +50 -0.0004614337 +51 -0.001988484 +52 -0.003515533 +53 -0.003175378 +54 -0.005007918 +55 -0.006840458 +56 -0.006319257 +57 -0.009379952 +58 -0.01244065 +59 -0.01180966 +Maximum potential change = 0.001100332 +Maximum charge distribution change = 0.0007105068 + +Current early stop count is: 0 + +Starting outer iteration number: 456 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99919 +2 3.997209 +3 0 +4 3.999609 +5 3.996658 +6 0 +7 4.000078 +8 3.995737 +9 0 +10 4.001356 +11 3.994214 +12 0 +13 4.001803 +14 3.992297 +15 0 +16 4.002266 +17 3.989814 +18 0 +19 4.003649 +20 3.986084 +21 0 +22 4.006605 +23 3.979846 +24 0 +25 4.01046 +26 3.968375 +27 0 +28 4.01525 +29 3.940414 +30 0 +31 4.017513 +32 3.83228 +33 0 +34 4.007907 +35 3.055297 +36 0 +37 33.19223 +38 14.6082 +39 28.75936 +40 0 +41 14.10308 +42 28.57433 +43 0 +44 13.83124 +45 28.44263 +46 0 +47 13.78293 +48 28.41257 +49 0 +50 13.8075 +51 28.42016 +52 0 +53 13.81802 +54 28.42132 +55 0 +56 13.8333 +57 28.43145 +58 0 +59 13.83904 +60 28.44883 + +Charge difference profile (A^-1): +1 -0.0003414848 +2 0.001589381 +3 0 +4 -0.0007515148 +5 0.002126952 +6 0 +7 -0.001229494 +8 0.003061626 +9 0 +10 -0.002498437 +11 0.00457092 +12 0 +13 -0.002955036 +14 0.006501947 +15 0 +16 -0.003409242 +17 0.008970899 +18 0 +19 -0.004801121 +20 0.01271426 +21 0 +22 -0.007747872 +23 0.01893922 +24 0 +25 -0.01161148 +26 0.03042325 +27 0 +28 -0.0163931 +29 0.05837127 +30 0 +31 -0.01866462 +32 0.166519 +33 0 +34 -0.00905021 +35 0.9434875 +36 0 +37 -4.769658 +38 -0.7918939 +39 -0.3339737 +40 0 +41 -0.2927306 +42 -0.1517591 +43 0 +44 -0.01494171 +45 -0.01723835 +46 0 +47 0.02742013 +48 0.01000018 +49 0 +50 0.008797928 +51 0.005223908 +52 0 +53 -0.007673814 +54 0.001252743 +55 0 +56 -0.01700138 +57 -0.006063184 +58 0 +59 -0.02868816 +60 -0.02625889 + + +Inner cycle number 1: +Max det_pot = 0.006392109 + +Inner cycle number 2: +Max det_pot = 0.001358739 + +Inner cycle number 3: +Max det_pot = 0.001229773 + +Inner cycle number 4: +Max det_pot = 0.001112485 + +Inner cycle number 5: +Max det_pot = 0.001005892 + +Inner cycle number 6: +Max det_pot = 0.000909108 + +Inner cycle number 7: +Max det_pot = 0.000821305 + +Inner cycle number 8: +Max det_pot = 0.0007417106 + +Inner cycle number 9: +Max det_pot = 0.0006696076 + +Inner cycle number 10: +Max det_pot = 0.0006043321 + +Inner cycle number 11: +Max det_pot = 0.0005452716 + +Inner cycle number 12: +Max det_pot = 0.0004918618 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.000609443 +1 -0.0005625813 +2 -0.0005866426 +3 -0.0005590089 +4 -0.0003908942 +5 -0.0003305967 +6 -0.0002031487 +7 0.0001378525 +8 0.0003191502 +9 0.0005985985 +10 0.00126529 +11 0.001692324 +12 0.002268869 +13 0.003349035 +14 0.004107833 +15 0.005088275 +16 0.00670489 +17 0.007869213 +18 0.009310289 +19 0.01156104 +20 0.01294803 +21 0.01452517 +22 0.01699233 +23 0.01740901 +24 0.01752451 +25 0.01807825 +26 0.01370618 +27 0.007749127 +28 0.0007642582 +29 -0.01753451 +30 -0.03980453 +31 -0.06620882 +32 -0.1204468 +33 -0.1819042 +34 -0.2529063 +35 -0.4447159 +36 -0.7755875 +37 -0.5313165 +38 -0.2689156 +39 -0.1968119 +40 -0.1247083 +41 -0.05528353 +42 -0.03353953 +43 -0.01179552 +44 -0.001626792 +45 0.002091511 +46 0.005809815 +47 0.003742811 +48 0.002470438 +49 0.001198065 +50 -0.0004581218 +51 -0.001986712 +52 -0.003515302 +53 -0.003179914 +54 -0.005014353 +55 -0.006848791 +56 -0.006331407 +57 -0.009393746 +58 -0.01245608 +59 -0.01182775 +Maximum potential change = 0.001099149 +Maximum charge distribution change = 0.0006974172 + +Current early stop count is: 0 + +Starting outer iteration number: 457 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999192 +2 3.997206 +3 0 +4 3.999611 +5 3.996655 +6 0 +7 4.000081 +8 3.995736 +9 0 +10 4.00136 +11 3.994214 +12 0 +13 4.00181 +14 3.992298 +15 0 +16 4.002276 +17 3.989818 +18 0 +19 4.003664 +20 3.986093 +21 0 +22 4.006626 +23 3.979858 +24 0 +25 4.010485 +26 3.968389 +27 0 +28 4.015274 +29 3.940414 +30 0 +31 4.017525 +32 3.832244 +33 0 +34 4.007902 +35 3.055148 +36 0 +37 33.1918 +38 14.60757 +39 28.75927 +40 0 +41 14.10327 +42 28.5745 +43 0 +44 13.83136 +45 28.44271 +46 0 +47 13.78294 +48 28.41258 +49 0 +50 13.80748 +51 28.42016 +52 0 +53 13.818 +54 28.42131 +55 0 +56 13.83328 +57 28.43144 +58 0 +59 13.83902 +60 28.44882 + +Charge difference profile (A^-1): +1 -0.0003440277 +2 0.001592594 +3 0 +4 -0.0007542493 +5 0.00212948 +6 0 +7 -0.001232814 +8 0.00306275 +9 0 +10 -0.00250278 +11 0.004571124 +12 0 +13 -0.002961295 +14 0.006500976 +15 0 +16 -0.003418782 +17 0.008967332 +18 0 +19 -0.004815616 +20 0.01270569 +21 0 +22 -0.0077684 +23 0.01892737 +24 0 +25 -0.0116365 +26 0.03040977 +27 0 +28 -0.01641649 +29 0.05837079 +30 0 +31 -0.01867647 +32 0.1665548 +33 0 +34 -0.009045136 +35 0.9436372 +36 0 +37 -4.769229 +38 -0.7912645 +39 -0.3338845 +40 0 +41 -0.2929244 +42 -0.1519318 +43 0 +44 -0.01506217 +45 -0.01732148 +46 0 +47 0.02741241 +48 0.009987017 +49 0 +50 0.008821811 +51 0.005230406 +52 0 +53 -0.007648899 +54 0.001263804 +55 0 +56 -0.01697695 +57 -0.006052083 +58 0 +59 -0.02866908 +60 -0.02624572 + + +Inner cycle number 1: +Max det_pot = 0.006387022 + +Inner cycle number 2: +Max det_pot = 0.001357295 + +Inner cycle number 3: +Max det_pot = 0.001228459 + +Inner cycle number 4: +Max det_pot = 0.00111129 + +Inner cycle number 5: +Max det_pot = 0.001004806 + +Inner cycle number 6: +Max det_pot = 0.0009081228 + +Inner cycle number 7: +Max det_pot = 0.0008204116 + +Inner cycle number 8: +Max det_pot = 0.000740901 + +Inner cycle number 9: +Max det_pot = 0.0006688744 + +Inner cycle number 10: +Max det_pot = 0.0006036686 + +Inner cycle number 11: +Max det_pot = 0.0005446714 + +Inner cycle number 12: +Max det_pot = 0.0004913192 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006060207 +1 -0.0005589155 +2 -0.0005830593 +3 -0.0005552602 +4 -0.0003865044 +5 -0.0003259452 +6 -0.0001979996 +7 0.000143994 +8 0.0003259425 +9 0.0006062796 +10 0.00127442 +11 0.001702659 +12 0.002280619 +13 0.003362784 +14 0.004123108 +15 0.005105034 +16 0.006723452 +17 0.007888157 +18 0.00932874 +19 0.01157841 +20 0.01296068 +21 0.0145304 +22 0.0169878 +23 0.01738711 +24 0.01747972 +25 0.01800606 +26 0.01359422 +27 0.007589088 +28 0.0005511141 +29 -0.01781574 +30 -0.0401625 +31 -0.06664473 +32 -0.1209735 +33 -0.1825269 +34 -0.2536172 +35 -0.4455285 +36 -0.7765756 +37 -0.532128 +38 -0.2695696 +39 -0.1973161 +40 -0.1250627 +41 -0.05548638 +42 -0.03367877 +43 -0.01187117 +44 -0.001652496 +45 0.002080377 +46 0.00581325 +47 0.003750453 +48 0.00247849 +49 0.001206527 +50 -0.0004547979 +51 -0.001984928 +52 -0.003515057 +53 -0.003184437 +54 -0.005020771 +55 -0.006857104 +56 -0.006343545 +57 -0.009407525 +58 -0.0124715 +59 -0.01184583 +Maximum potential change = 0.001097964 +Maximum charge distribution change = 0.0006993491 + +Current early stop count is: 0 + +Starting outer iteration number: 458 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999195 +2 3.997177 +3 0 +4 3.999614 +5 3.996613 +6 0 +7 4.000084 +8 3.99568 +9 0 +10 4.001364 +11 3.994163 +12 0 +13 4.001815 +14 3.992242 +15 0 +16 4.002285 +17 3.989745 +18 0 +19 4.003678 +20 3.986004 +21 0 +22 4.006645 +23 3.979776 +24 0 +25 4.010509 +26 3.968277 +27 0 +28 4.015295 +29 3.940268 +30 0 +31 4.017535 +32 3.832029 +33 0 +34 4.007896 +35 3.054847 +36 0 +37 33.19135 +38 14.60692 +39 28.75917 +40 0 +41 14.10346 +42 28.57467 +43 0 +44 13.83148 +45 28.44279 +46 0 +47 13.78294 +48 28.4126 +49 0 +50 13.80746 +51 28.42015 +52 0 +53 13.81797 +54 28.4213 +55 0 +56 13.83327 +57 28.43144 +58 0 +59 13.839 +60 28.4488 + +Charge difference profile (A^-1): +1 -0.0003462037 +2 0.001621699 +3 0 +4 -0.0007564996 +5 0.002172374 +6 0 +7 -0.001235505 +8 0.003118999 +9 0 +10 -0.002506637 +11 0.004621896 +12 0 +13 -0.002966995 +14 0.00655687 +15 0 +16 -0.003427459 +17 0.009039477 +18 0 +19 -0.004829162 +20 0.01279463 +21 0 +22 -0.007788069 +23 0.01900892 +24 0 +25 -0.01166054 +26 0.03052148 +27 0 +28 -0.01643816 +29 0.05851655 +30 0 +31 -0.01868647 +32 0.16677 +33 0 +34 -0.00903882 +35 0.9439381 +36 0 +37 -4.768776 +38 -0.7906148 +39 -0.3337857 +40 0 +41 -0.293117 +42 -0.1521035 +43 0 +44 -0.01517495 +45 -0.01739956 +46 0 +47 0.02740922 +48 0.009973758 +49 0 +50 0.008843633 +51 0.005236697 +52 0 +53 -0.007624958 +54 0.001272703 +55 0 +56 -0.01696493 +57 -0.006047003 +58 0 +59 -0.02865185 +60 -0.02623317 + + +Inner cycle number 1: +Max det_pot = 0.006381739 + +Inner cycle number 2: +Max det_pot = 0.001355836 + +Inner cycle number 3: +Max det_pot = 0.001227131 + +Inner cycle number 4: +Max det_pot = 0.001110082 + +Inner cycle number 5: +Max det_pot = 0.001003709 + +Inner cycle number 6: +Max det_pot = 0.0009071275 + +Inner cycle number 7: +Max det_pot = 0.000819509 + +Inner cycle number 8: +Max det_pot = 0.0007400831 + +Inner cycle number 9: +Max det_pot = 0.0006681338 + +Inner cycle number 10: +Max det_pot = 0.0006029983 + +Inner cycle number 11: +Max det_pot = 0.0005440651 + +Inner cycle number 12: +Max det_pot = 0.000490771 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0006025689 +1 -0.000555142 +2 -0.0005794501 +3 -0.0005514846 +4 -0.0003819528 +5 -0.0003212634 +6 -0.0001928201 +7 0.0001503536 +8 0.0003327696 +9 0.0006139873 +10 0.001283749 +11 0.001713025 +12 0.002292389 +13 0.003376743 +14 0.004138399 +15 0.005121784 +16 0.006742254 +17 0.007907065 +18 0.009347109 +19 0.011596 +20 0.01297317 +21 0.0145354 +22 0.01698329 +23 0.01736486 +24 0.01743456 +25 0.01793385 +26 0.01348175 +27 0.007428645 +28 0.0003379762 +29 -0.0180975 +30 -0.04052061 +31 -0.06708026 +32 -0.1215005 +33 -0.1831492 +34 -0.254327 +35 -0.44634 +36 -0.7775625 +37 -0.5329389 +38 -0.2702236 +39 -0.1978205 +40 -0.1254173 +41 -0.05568954 +42 -0.03381828 +43 -0.01194701 +44 -0.001678331 +45 0.002069149 +46 0.00581663 +47 0.003758078 +48 0.002486533 +49 0.001214987 +50 -0.0004514618 +51 -0.001983131 +52 -0.003514801 +53 -0.003188948 +54 -0.005027182 +55 -0.006865415 +56 -0.006355676 +57 -0.009421292 +58 -0.01248691 +59 -0.01186388 +Maximum potential change = 0.001096767 +Maximum charge distribution change = 0.0007218468 + +Current early stop count is: 0 + +Starting outer iteration number: 459 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999197 +2 3.997169 +3 0 +4 3.999616 +5 3.9966 +6 0 +7 4.000087 +8 3.995664 +9 0 +10 4.001368 +11 3.994149 +12 0 +13 4.001821 +14 3.992227 +15 0 +16 4.002294 +17 3.989728 +18 0 +19 4.003692 +20 3.985983 +21 0 +22 4.006665 +23 3.979759 +24 0 +25 4.010533 +26 3.96825 +27 0 +28 4.015318 +29 3.940222 +30 0 +31 4.017546 +32 3.831933 +33 0 +34 4.00789 +35 3.054648 +36 0 +37 33.19091 +38 14.60628 +39 28.75908 +40 0 +41 14.10366 +42 28.57484 +43 0 +44 13.83159 +45 28.44287 +46 0 +47 13.78294 +48 28.41261 +49 0 +50 13.80743 +51 28.42014 +52 0 +53 13.81795 +54 28.42129 +55 0 +56 13.83325 +57 28.43143 +58 0 +59 13.83898 +60 28.44879 + +Charge difference profile (A^-1): +1 -0.0003485165 +2 0.001629956 +3 0 +4 -0.0007589523 +5 0.002184519 +6 0 +7 -0.001238478 +8 0.003134881 +9 0 +10 -0.00251067 +11 0.004635743 +12 0 +13 -0.00297292 +14 0.006571364 +15 0 +16 -0.003436549 +17 0.009057291 +18 0 +19 -0.004843151 +20 0.01281548 +21 0 +22 -0.007808074 +23 0.01902574 +24 0 +25 -0.01168496 +26 0.03054871 +27 0 +28 -0.01646066 +29 0.05856325 +30 0 +31 -0.0186975 +32 0.1668654 +33 0 +34 -0.009033252 +35 0.9441366 +36 0 +37 -4.768339 +38 -0.7899739 +39 -0.3336904 +40 0 +41 -0.2933091 +42 -0.1522747 +43 0 +44 -0.0152864 +45 -0.01747698 +46 0 +47 0.02740652 +48 0.009961202 +49 0 +50 0.008870353 +51 0.005245653 +52 0 +53 -0.007599913 +54 0.001281848 +55 0 +56 -0.01695021 +57 -0.006040198 +58 0 +59 -0.02863418 +60 -0.02622111 + + +Inner cycle number 1: +Max det_pot = 0.006376952 + +Inner cycle number 2: +Max det_pot = 0.00135439 + +Inner cycle number 3: +Max det_pot = 0.001225815 + +Inner cycle number 4: +Max det_pot = 0.001108885 + +Inner cycle number 5: +Max det_pot = 0.001002622 + +Inner cycle number 6: +Max det_pot = 0.0009061408 + +Inner cycle number 7: +Max det_pot = 0.0008186143 + +Inner cycle number 8: +Max det_pot = 0.0007392723 + +Inner cycle number 9: +Max det_pot = 0.0006673996 + +Inner cycle number 10: +Max det_pot = 0.0006023339 + +Inner cycle number 11: +Max det_pot = 0.0005434641 + +Inner cycle number 12: +Max det_pot = 0.0004902277 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005990963 +1 -0.0005513618 +2 -0.0005758198 +3 -0.0005476887 +4 -0.0003773899 +5 -0.0003165579 +6 -0.0001876187 +7 0.000156732 +8 0.0003396234 +9 0.0006217146 +10 0.001293095 +11 0.001723414 +12 0.00230417 +13 0.00339071 +14 0.004153695 +15 0.005138516 +16 0.006761026 +17 0.007925924 +18 0.009365381 +19 0.01161348 +20 0.0129855 +21 0.01454017 +22 0.0169785 +23 0.01734226 +24 0.01738901 +25 0.01786118 +26 0.01336875 +27 0.00726777 +28 0.0001243489 +29 -0.01837975 +30 -0.04087889 +31 -0.06751602 +32 -0.1220277 +33 -0.1837711 +34 -0.2550362 +35 -0.4471508 +36 -0.7785484 +37 -0.5337492 +38 -0.2708776 +39 -0.1983249 +40 -0.1257721 +41 -0.05589301 +42 -0.03395803 +43 -0.01202306 +44 -0.001704296 +45 0.002057829 +46 0.005819955 +47 0.003765686 +48 0.002494569 +49 0.001223452 +50 -0.0004481117 +51 -0.001981321 +52 -0.003514531 +53 -0.003193447 +54 -0.005033582 +55 -0.006873717 +56 -0.006367797 +57 -0.009435047 +58 -0.0125023 +59 -0.01188191 +Maximum potential change = 0.00109558 +Maximum charge distribution change = 0.0007121836 + +Current early stop count is: 0 + +Starting outer iteration number: 460 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999199 +2 3.997169 +3 0 +4 3.999619 +5 3.9966 +6 0 +7 4.00009 +8 3.995663 +9 0 +10 4.001372 +11 3.994149 +12 0 +13 4.001827 +14 3.992229 +15 0 +16 4.002303 +17 3.98973 +18 0 +19 4.003706 +20 3.985988 +21 0 +22 4.006685 +23 3.979766 +24 0 +25 4.010558 +26 3.968253 +27 0 +28 4.015341 +29 3.940211 +30 0 +31 4.017557 +32 3.831881 +33 0 +34 4.007885 +35 3.054487 +36 0 +37 33.19048 +38 14.60564 +39 28.75898 +40 0 +41 14.10385 +42 28.57502 +43 0 +44 13.8317 +45 28.44294 +46 0 +47 13.78294 +48 28.41262 +49 0 +50 13.8074 +51 28.42013 +52 0 +53 13.81792 +54 28.42128 +55 0 +56 13.83324 +57 28.43142 +58 0 +59 13.83896 +60 28.44878 + +Charge difference profile (A^-1): +1 -0.0003509366 +2 0.001629686 +3 0 +4 -0.0007615438 +5 0.002184533 +6 0 +7 -0.001241621 +8 0.003135244 +9 0 +10 -0.002514837 +11 0.004635428 +12 0 +13 -0.002979 +14 0.006570014 +15 0 +16 -0.003445862 +17 0.0090545 +18 0 +19 -0.004857375 +20 0.01281102 +21 0 +22 -0.007828268 +23 0.01901865 +24 0 +25 -0.01170957 +26 0.03054537 +27 0 +28 -0.01648352 +29 0.05857388 +30 0 +31 -0.01870897 +32 0.1669176 +33 0 +34 -0.009028089 +35 0.9442978 +36 0 +37 -4.767906 +38 -0.7893359 +39 -0.333596 +40 0 +41 -0.2935004 +42 -0.1524455 +43 0 +44 -0.01539845 +45 -0.01755484 +46 0 +47 0.02740332 +48 0.009948678 +49 0 +50 0.00889807 +51 0.005255076 +52 0 +53 -0.007574546 +54 0.001291231 +55 0 +56 -0.01693411 +57 -0.006032691 +58 0 +59 -0.02861642 +60 -0.02620912 + + +Inner cycle number 1: +Max det_pot = 0.006372591 + +Inner cycle number 2: +Max det_pot = 0.00135295 + +Inner cycle number 3: +Max det_pot = 0.001224504 + +Inner cycle number 4: +Max det_pot = 0.001107694 + +Inner cycle number 5: +Max det_pot = 0.00100154 + +Inner cycle number 6: +Max det_pot = 0.0009051584 + +Inner cycle number 7: +Max det_pot = 0.0008177234 + +Inner cycle number 8: +Max det_pot = 0.0007384651 + +Inner cycle number 9: +Max det_pot = 0.0006666686 + +Inner cycle number 10: +Max det_pot = 0.0006016723 + +Inner cycle number 11: +Max det_pot = 0.0005428657 + +Inner cycle number 12: +Max det_pot = 0.0004896867 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005956086 +1 -0.0005476003 +2 -0.0005721719 +3 -0.0005438768 +4 -0.0003728519 +5 -0.0003118331 +6 -0.0001824001 +7 0.0001630829 +8 0.0003464986 +9 0.0006294575 +10 0.001302416 +11 0.001733821 +12 0.002315958 +13 0.003404635 +14 0.004168991 +15 0.005155223 +16 0.006779707 +17 0.007944727 +18 0.009383551 +19 0.01163075 +20 0.01299765 +21 0.01454469 +22 0.01697335 +23 0.0173193 +24 0.01734305 +25 0.01778796 +26 0.01325524 +27 0.007106447 +28 -8.987315e-05 +29 -0.0186625 +30 -0.04123737 +31 -0.06795213 +32 -0.1225551 +33 -0.1843925 +34 -0.2557451 +35 -0.4479609 +36 -0.7795333 +37 -0.5345589 +38 -0.2715315 +39 -0.1988293 +40 -0.1261272 +41 -0.05609678 +42 -0.03409804 +43 -0.01209931 +44 -0.001730391 +45 0.002046416 +46 0.005823224 +47 0.003773278 +48 0.0025026 +49 0.001231921 +50 -0.0004447475 +51 -0.001979497 +52 -0.003514247 +53 -0.003197934 +54 -0.005039972 +55 -0.00688201 +56 -0.006379908 +57 -0.009448789 +58 -0.01251767 +59 -0.01189992 +Maximum potential change = 0.001094398 +Maximum charge distribution change = 0.0007088213 + +Current early stop count is: 0 + +Starting outer iteration number: 461 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999202 +2 3.997173 +3 0 +4 3.999621 +5 3.996606 +6 0 +7 4.000093 +8 3.99567 +9 0 +10 4.001376 +11 3.994156 +12 0 +13 4.001834 +14 3.992237 +15 0 +16 4.002312 +17 3.989742 +18 0 +19 4.00372 +20 3.986002 +21 0 +22 4.006706 +23 3.979783 +24 0 +25 4.010583 +26 3.968268 +27 0 +28 4.015364 +29 3.940214 +30 0 +31 4.017569 +32 3.831845 +33 0 +34 4.00788 +35 3.05434 +36 0 +37 33.19004 +38 14.605 +39 28.75889 +40 0 +41 14.10404 +42 28.57519 +43 0 +44 13.83181 +45 28.44302 +46 0 +47 13.78295 +48 28.41263 +49 0 +50 13.80738 +51 28.42012 +52 0 +53 13.8179 +54 28.42127 +55 0 +56 13.83322 +57 28.43141 +58 0 +59 13.83895 +60 28.44877 + +Charge difference profile (A^-1): +1 -0.0003534361 +2 0.00162535 +3 0 +4 -0.0007642374 +5 0.00217907 +6 0 +7 -0.001244883 +8 0.003128893 +9 0 +10 -0.002519111 +11 0.004628981 +12 0 +13 -0.002985199 +14 0.006561848 +15 0 +16 -0.003455325 +17 0.009043041 +18 0 +19 -0.004871756 +20 0.01279627 +21 0 +22 -0.007848593 +23 0.0190019 +24 0 +25 -0.01173432 +26 0.03053013 +27 0 +28 -0.01650657 +29 0.05857051 +30 0 +31 -0.01872071 +32 0.1669535 +33 0 +34 -0.009023207 +35 0.9444444 +36 0 +37 -4.767473 +38 -0.7886979 +39 -0.3335012 +40 0 +41 -0.2936909 +42 -0.1526159 +43 0 +44 -0.01551107 +45 -0.01763312 +46 0 +47 0.02739959 +48 0.009936038 +49 0 +50 0.008925805 +51 0.005264514 +52 0 +53 -0.007549018 +54 0.00130074 +55 0 +56 -0.01691727 +57 -0.006024823 +58 0 +59 -0.02859842 +60 -0.02619707 + + +Inner cycle number 1: +Max det_pot = 0.006368597 + +Inner cycle number 2: +Max det_pot = 0.001351513 + +Inner cycle number 3: +Max det_pot = 0.001223196 + +Inner cycle number 4: +Max det_pot = 0.001106504 + +Inner cycle number 5: +Max det_pot = 0.00100046 + +Inner cycle number 6: +Max det_pot = 0.0009041782 + +Inner cycle number 7: +Max det_pot = 0.0008168346 + +Inner cycle number 8: +Max det_pot = 0.0007376597 + +Inner cycle number 9: +Max det_pot = 0.0006659392 + +Inner cycle number 10: +Max det_pot = 0.0006010122 + +Inner cycle number 11: +Max det_pot = 0.0005422686 + +Inner cycle number 12: +Max det_pot = 0.0004891469 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005921111 +1 -0.0005438686 +2 -0.0005685098 +3 -0.0005400526 +4 -0.0003683535 +5 -0.0003070934 +6 -0.0001771688 +7 0.0001693881 +8 0.0003533901 +9 0.0006372119 +10 0.001311695 +11 0.001744241 +12 0.002327748 +13 0.0034185 +14 0.004184281 +15 0.005171901 +16 0.006798272 +17 0.007963467 +18 0.009401612 +19 0.01164781 +20 0.01300961 +21 0.01454896 +22 0.01696781 +23 0.01729597 +24 0.01729668 +25 0.01771417 +26 0.0131412 +27 0.00694466 +28 -0.0003047236 +29 -0.01894574 +30 -0.04159608 +31 -0.06838864 +32 -0.1230826 +33 -0.1850136 +34 -0.2564536 +35 -0.4487705 +36 -0.7805171 +37 -0.535368 +38 -0.2721854 +39 -0.1993339 +40 -0.1264824 +41 -0.05630087 +42 -0.03423831 +43 -0.01217575 +44 -0.001756618 +45 0.00203491 +46 0.005826437 +47 0.003780853 +48 0.002510624 +49 0.001240396 +50 -0.0004413693 +51 -0.001977659 +52 -0.003513949 +53 -0.003202408 +54 -0.00504635 +55 -0.006890292 +56 -0.00639201 +57 -0.009462518 +58 -0.01253303 +59 -0.01191792 +Maximum potential change = 0.001093219 +Maximum charge distribution change = 0.0007088687 + +Current early stop count is: 0 + +Starting outer iteration number: 462 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999204 +2 3.99718 +3 0 +4 3.999624 +5 3.996614 +6 0 +7 4.000097 +8 3.99568 +9 0 +10 4.001381 +11 3.994166 +12 0 +13 4.00184 +14 3.992249 +15 0 +16 4.002322 +17 3.989758 +18 0 +19 4.003735 +20 3.986023 +21 0 +22 4.006726 +23 3.979805 +24 0 +25 4.010608 +26 3.96829 +27 0 +28 4.015387 +29 3.940225 +30 0 +31 4.017581 +32 3.831817 +33 0 +34 4.007876 +35 3.054201 +36 0 +37 33.18961 +38 14.60436 +39 28.75879 +40 0 +41 14.10423 +42 28.57536 +43 0 +44 13.83193 +45 28.4431 +46 0 +47 13.78295 +48 28.41265 +49 0 +50 13.80735 +51 28.42011 +52 0 +53 13.81787 +54 28.42126 +55 0 +56 13.8332 +57 28.43141 +58 0 +59 13.83893 +60 28.44876 + +Charge difference profile (A^-1): +1 -0.0003560132 +2 0.001618594 +3 0 +4 -0.000767029 +5 0.002170478 +6 0 +7 -0.001248256 +8 0.003118834 +9 0 +10 -0.002523492 +11 0.004619126 +12 0 +13 -0.002991512 +14 0.006549923 +15 0 +16 -0.003464923 +17 0.009026926 +18 0 +19 -0.004886277 +20 0.01277611 +21 0 +22 -0.007869038 +23 0.01898011 +24 0 +25 -0.01175917 +26 0.03050888 +27 0 +28 -0.01652976 +29 0.05856022 +30 0 +31 -0.01873265 +32 0.1669813 +33 0 +34 -0.009018565 +35 0.9445837 +36 0 +37 -4.767039 +38 -0.7880589 +39 -0.3334056 +40 0 +41 -0.2938805 +42 -0.152786 +43 0 +44 -0.01562403 +45 -0.01771166 +46 0 +47 0.02739558 +48 0.00992329 +49 0 +50 0.008953196 +51 0.00527378 +52 0 +53 -0.007523483 +54 0.001310317 +55 0 +56 -0.01690004 +57 -0.006016743 +58 0 +59 -0.02858032 +60 -0.02618503 + + +Inner cycle number 1: +Max det_pot = 0.006364928 + +Inner cycle number 2: +Max det_pot = 0.001350078 + +Inner cycle number 3: +Max det_pot = 0.001221891 + +Inner cycle number 4: +Max det_pot = 0.001105318 + +Inner cycle number 5: +Max det_pot = 0.0009993816 + +Inner cycle number 6: +Max det_pot = 0.0009031998 + +Inner cycle number 7: +Max det_pot = 0.0008159474 + +Inner cycle number 8: +Max det_pot = 0.0007368557 + +Inner cycle number 9: +Max det_pot = 0.0006652112 + +Inner cycle number 10: +Max det_pot = 0.0006003534 + +Inner cycle number 11: +Max det_pot = 0.0005416727 + +Inner cycle number 12: +Max det_pot = 0.0004886082 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005886092 +1 -0.0005401723 +2 -0.0005648371 +3 -0.00053622 +4 -0.0003639019 +5 -0.0003023428 +6 -0.0001719291 +7 0.0001756392 +8 0.0003602932 +9 0.0006449738 +10 0.001320924 +11 0.001754669 +12 0.002339536 +13 0.003432297 +14 0.004199559 +15 0.005188544 +16 0.00681671 +17 0.007982136 +18 0.00941956 +19 0.01166462 +20 0.01302138 +21 0.01455298 +22 0.01696188 +23 0.01727227 +24 0.01724989 +25 0.0176398 +26 0.01302665 +27 0.006782398 +28 -0.0005202147 +29 -0.01922946 +30 -0.04195504 +31 -0.06882554 +32 -0.1236103 +33 -0.1856343 +34 -0.2571618 +35 -0.4495794 +36 -0.7814998 +37 -0.5361765 +38 -0.2728393 +39 -0.1998386 +40 -0.1268379 +41 -0.05650526 +42 -0.03437883 +43 -0.0122524 +44 -0.001782975 +45 0.002023309 +46 0.005829594 +47 0.003788411 +48 0.002518643 +49 0.001248876 +50 -0.0004379772 +51 -0.001975807 +52 -0.003513637 +53 -0.003206869 +54 -0.005052716 +55 -0.006898564 +56 -0.006404102 +57 -0.009476234 +58 -0.01254837 +59 -0.01193589 +Maximum potential change = 0.001092042 +Maximum charge distribution change = 0.0007100603 + +Current early stop count is: 0 + +Starting outer iteration number: 463 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999207 +2 3.997188 +3 0 +4 3.999627 +5 3.996625 +6 0 +7 4.0001 +8 3.995692 +9 0 +10 4.001385 +11 3.994177 +12 0 +13 4.001846 +14 3.992263 +15 0 +16 4.002332 +17 3.989777 +18 0 +19 4.003749 +20 3.986045 +21 0 +22 4.006747 +23 3.979829 +24 0 +25 4.010632 +26 3.968314 +27 0 +28 4.01541 +29 3.940238 +30 0 +31 4.017593 +32 3.831794 +33 0 +34 4.007871 +35 3.054066 +36 0 +37 33.18917 +38 14.60372 +39 28.7587 +40 0 +41 14.10442 +42 28.57553 +43 0 +44 13.83204 +45 28.44318 +46 0 +47 13.78296 +48 28.41266 +49 0 +50 13.80732 +51 28.42011 +52 0 +53 13.81785 +54 28.42125 +55 0 +56 13.83318 +57 28.4314 +58 0 +59 13.83891 +60 28.44874 + +Charge difference profile (A^-1): +1 -0.000358662 +2 0.00161053 +3 0 +4 -0.0007699103 +5 0.002160218 +6 0 +7 -0.001251727 +8 0.003106816 +9 0 +10 -0.002527972 +11 0.004607476 +12 0 +13 -0.002997932 +14 0.006536017 +15 0 +16 -0.003474639 +17 0.009008356 +18 0 +19 -0.00490092 +20 0.01275314 +21 0 +22 -0.007889589 +23 0.01895571 +24 0 +25 -0.01178412 +26 0.03048459 +27 0 +28 -0.01655306 +29 0.05854638 +30 0 +31 -0.01874474 +32 0.1670051 +33 0 +34 -0.009014127 +35 0.944719 +36 0 +37 -4.766605 +38 -0.7874188 +39 -0.3333091 +40 0 +41 -0.2940693 +42 -0.1529557 +43 0 +44 -0.01573711 +45 -0.01779031 +46 0 +47 0.02739142 +48 0.009910427 +49 0 +50 0.008980191 +51 0.005282842 +52 0 +53 -0.007498065 +54 0.001319885 +55 0 +56 -0.01688279 +57 -0.006008636 +58 0 +59 -0.02856222 +60 -0.02617298 + + +Inner cycle number 1: +Max det_pot = 0.006361544 + +Inner cycle number 2: +Max det_pot = 0.001348647 + +Inner cycle number 3: +Max det_pot = 0.001220588 + +Inner cycle number 4: +Max det_pot = 0.001104133 + +Inner cycle number 5: +Max det_pot = 0.0009983054 + +Inner cycle number 6: +Max det_pot = 0.0009022232 + +Inner cycle number 7: +Max det_pot = 0.0008150618 + +Inner cycle number 8: +Max det_pot = 0.0007360533 + +Inner cycle number 9: +Max det_pot = 0.0006644846 + +Inner cycle number 10: +Max det_pot = 0.0005996958 + +Inner cycle number 11: +Max det_pot = 0.0005410779 + +Inner cycle number 12: +Max det_pot = 0.0004880704 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005851071 +1 -0.0005365131 +2 -0.0005611568 +3 -0.0005323825 +4 -0.0003594988 +5 -0.0002975855 +6 -0.0001666851 +7 0.0001818337 +8 0.0003672032 +9 0.0006527396 +10 0.001330101 +11 0.001765101 +12 0.002351318 +13 0.003446023 +14 0.004214821 +15 0.005205147 +16 0.006835018 +17 0.008000728 +18 0.009437388 +19 0.0116812 +20 0.01303296 +21 0.01455674 +22 0.01695554 +23 0.01724819 +24 0.01720268 +25 0.01756484 +26 0.01291157 +27 0.006619648 +28 -0.0007363469 +29 -0.01951367 +30 -0.04231428 +31 -0.06926286 +32 -0.1241381 +33 -0.1862547 +34 -0.2578697 +35 -0.4503878 +36 -0.7824814 +37 -0.5369844 +38 -0.2734931 +39 -0.2003433 +40 -0.1271935 +41 -0.05670997 +42 -0.03451961 +43 -0.01232925 +44 -0.001809465 +45 0.002011615 +46 0.005832694 +47 0.003795952 +48 0.002526655 +49 0.001257359 +50 -0.0004345714 +51 -0.001973941 +52 -0.003513311 +53 -0.003211318 +54 -0.005059071 +55 -0.006906824 +56 -0.006416183 +57 -0.009489937 +58 -0.01256369 +59 -0.01195384 +Maximum potential change = 0.001090867 +Maximum charge distribution change = 0.0007112148 + +Current early stop count is: 0 + +Starting outer iteration number: 464 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99921 +2 3.997196 +3 0 +4 3.99963 +5 3.996635 +6 0 +7 4.000104 +8 3.995704 +9 0 +10 4.00139 +11 3.994189 +12 0 +13 4.001853 +14 3.992277 +15 0 +16 4.002342 +17 3.989795 +18 0 +19 4.003764 +20 3.986069 +21 0 +22 4.006767 +23 3.979854 +24 0 +25 4.010657 +26 3.968339 +27 0 +28 4.015434 +29 3.940253 +30 0 +31 4.017605 +32 3.83177 +33 0 +34 4.007867 +35 3.053931 +36 0 +37 33.18874 +38 14.60308 +39 28.7586 +40 0 +41 14.1046 +42 28.5757 +43 0 +44 13.83215 +45 28.44326 +46 0 +47 13.78296 +48 28.41267 +49 0 +50 13.80729 +51 28.4201 +52 0 +53 13.81782 +54 28.42124 +55 0 +56 13.83317 +57 28.43139 +58 0 +59 13.83889 +60 28.44873 + +Charge difference profile (A^-1): +1 -0.0003613728 +2 0.001602412 +3 0 +4 -0.0007728676 +5 0.002149873 +6 0 +7 -0.001255282 +8 0.003094662 +9 0 +10 -0.002532538 +11 0.004595702 +12 0 +13 -0.003004441 +14 0.006521969 +15 0 +16 -0.003484453 +17 0.008989575 +18 0 +19 -0.004915661 +20 0.01272991 +21 0 +22 -0.007910225 +23 0.01893109 +24 0 +25 -0.01180912 +26 0.03046 +27 0 +28 -0.01657642 +29 0.05853215 +30 0 +31 -0.01875694 +32 0.1670283 +33 0 +34 -0.009009851 +35 0.9448536 +36 0 +37 -4.76617 +38 -0.7867777 +39 -0.3332119 +40 0 +41 -0.2942571 +42 -0.153125 +43 0 +44 -0.01585019 +45 -0.01786901 +46 0 +47 0.02738716 +48 0.009897466 +49 0 +50 0.009006964 +51 0.005291786 +52 0 +53 -0.007472727 +54 0.001329423 +55 0 +56 -0.01686569 +57 -0.006000595 +58 0 +59 -0.02854426 +60 -0.02616097 + + +Inner cycle number 1: +Max det_pot = 0.006358402 + +Inner cycle number 2: +Max det_pot = 0.001347217 + +Inner cycle number 3: +Max det_pot = 0.001219287 + +Inner cycle number 4: +Max det_pot = 0.00110295 + +Inner cycle number 5: +Max det_pot = 0.0009972312 + +Inner cycle number 6: +Max det_pot = 0.0009012483 + +Inner cycle number 7: +Max det_pot = 0.0008141778 + +Inner cycle number 8: +Max det_pot = 0.0007352523 + +Inner cycle number 9: +Max det_pot = 0.0006637593 + +Inner cycle number 10: +Max det_pot = 0.0005990394 + +Inner cycle number 11: +Max det_pot = 0.0005404842 + +Inner cycle number 12: +Max det_pot = 0.0004875336 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005816086 +1 -0.0005328882 +2 -0.0005574717 +3 -0.0005285429 +4 -0.0003551405 +5 -0.0002928245 +6 -0.00016144 +7 0.000187976 +8 0.0003741166 +9 0.0006605062 +10 0.00133923 +11 0.001775533 +12 0.002363092 +13 0.003459681 +14 0.004230061 +15 0.005221708 +16 0.006853201 +17 0.008019239 +18 0.009455092 +19 0.01169754 +20 0.01304432 +21 0.01456023 +22 0.01694881 +23 0.01722374 +24 0.01715504 +25 0.0174893 +26 0.01279596 +27 0.006456403 +28 -0.0009531097 +29 -0.01979836 +30 -0.0426738 +31 -0.06970056 +32 -0.124666 +33 -0.1868749 +34 -0.2585773 +35 -0.4511956 +36 -0.7834621 +37 -0.5377917 +38 -0.2741469 +39 -0.2008481 +40 -0.1275494 +41 -0.05691498 +42 -0.03466064 +43 -0.0124063 +44 -0.001836085 +45 0.001999826 +46 0.005835737 +47 0.003803475 +48 0.002534661 +49 0.001265847 +50 -0.0004311519 +51 -0.001972062 +52 -0.003512971 +53 -0.003215755 +54 -0.005065415 +55 -0.006915074 +56 -0.006428255 +57 -0.009503626 +58 -0.012579 +59 -0.01197178 +Maximum potential change = 0.001089694 +Maximum charge distribution change = 0.0007122852 + +Current early stop count is: 0 + +Starting outer iteration number: 465 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999212 +2 3.997203 +3 0 +4 3.999633 +5 3.996644 +6 0 +7 4.000107 +8 3.995714 +9 0 +10 4.001394 +11 3.994199 +12 0 +13 4.001859 +14 3.992289 +15 0 +16 4.002351 +17 3.989812 +18 0 +19 4.003779 +20 3.986089 +21 0 +22 4.006788 +23 3.979876 +24 0 +25 4.010683 +26 3.96836 +27 0 +28 4.015457 +29 3.940264 +30 0 +31 4.017618 +32 3.831743 +33 0 +34 4.007863 +35 3.053794 +36 0 +37 33.1883 +38 14.60244 +39 28.7585 +40 0 +41 14.10479 +42 28.57586 +43 0 +44 13.83226 +45 28.44334 +46 0 +47 13.78296 +48 28.41269 +49 0 +50 13.80727 +51 28.42009 +52 0 +53 13.81779 +54 28.42123 +55 0 +56 13.83315 +57 28.43138 +58 0 +59 13.83887 +60 28.44872 + +Charge difference profile (A^-1): +1 -0.000364123 +2 0.001595761 +3 0 +4 -0.0007758716 +5 0.002141329 +6 0 +7 -0.001258885 +8 0.003084525 +9 0 +10 -0.00253716 +11 0.004585764 +12 0 +13 -0.003011007 +14 0.006509931 +15 0 +16 -0.00349432 +17 0.008973223 +18 0 +19 -0.004930453 +20 0.01270933 +21 0 +22 -0.007930902 +23 0.01890894 +24 0 +25 -0.01183415 +26 0.0304382 +27 0 +28 -0.01659979 +29 0.05852122 +30 0 +31 -0.01876917 +32 0.1670552 +33 0 +34 -0.009005669 +35 0.9449912 +36 0 +37 -4.765733 +38 -0.7861353 +39 -0.3331136 +40 0 +41 -0.2944441 +42 -0.1532939 +43 0 +44 -0.01596321 +45 -0.01794773 +46 0 +47 0.02738277 +48 0.009884407 +49 0 +50 0.009033636 +51 0.005300671 +52 0 +53 -0.007447403 +54 0.001338944 +55 0 +56 -0.01684865 +57 -0.005992589 +58 0 +59 -0.0285263 +60 -0.02614895 + + +Inner cycle number 1: +Max det_pot = 0.006355452 + +Inner cycle number 2: +Max det_pot = 0.00134579 + +Inner cycle number 3: +Max det_pot = 0.001217988 + +Inner cycle number 4: +Max det_pot = 0.001101769 + +Inner cycle number 5: +Max det_pot = 0.0009961584 + +Inner cycle number 6: +Max det_pot = 0.0009002748 + +Inner cycle number 7: +Max det_pot = 0.000813295 + +Inner cycle number 8: +Max det_pot = 0.0007344524 + +Inner cycle number 9: +Max det_pot = 0.000663035 + +Inner cycle number 10: +Max det_pot = 0.0005983839 + +Inner cycle number 11: +Max det_pot = 0.0005398913 + +Inner cycle number 12: +Max det_pot = 0.0004869976 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005781156 +1 -0.0005292893 +2 -0.0005537836 +3 -0.0005247029 +4 -0.0003508164 +5 -0.000288062 +6 -0.0001561957 +7 0.0001940779 +8 0.000381031 +9 0.0006682716 +10 0.001348321 +11 0.001785963 +12 0.002374854 +13 0.003473284 +14 0.004245277 +15 0.005238222 +16 0.006871273 +17 0.008037663 +18 0.00947267 +19 0.01171367 +20 0.01305548 +21 0.01456345 +22 0.0169417 +23 0.01719889 +24 0.01710695 +25 0.01741319 +26 0.01267983 +27 0.006292655 +28 -0.001170479 +29 -0.02008352 +30 -0.04303363 +31 -0.07013862 +32 -0.1251941 +33 -0.1874947 +34 -0.2592846 +35 -0.4520027 +36 -0.7844416 +37 -0.5385983 +38 -0.2748006 +39 -0.201353 +40 -0.1279054 +41 -0.05712029 +42 -0.03480192 +43 -0.01248355 +44 -0.001862837 +45 0.001987943 +46 0.005838724 +47 0.003810982 +48 0.00254266 +49 0.001274338 +50 -0.0004277187 +51 -0.001970168 +52 -0.003512618 +53 -0.003220179 +54 -0.005071747 +55 -0.006923314 +56 -0.006440317 +57 -0.009517303 +58 -0.01259429 +59 -0.01198969 +Maximum potential change = 0.001088523 +Maximum charge distribution change = 0.0007138458 + +Current early stop count is: 0 + +Starting outer iteration number: 466 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999215 +2 3.997206 +3 0 +4 3.999636 +5 3.996648 +6 0 +7 4.000111 +8 3.99572 +9 0 +10 4.001399 +11 3.994205 +12 0 +13 4.001866 +14 3.992296 +15 0 +16 4.002361 +17 3.989823 +18 0 +19 4.003794 +20 3.986104 +21 0 +22 4.006809 +23 3.979893 +24 0 +25 4.010708 +26 3.968376 +27 0 +28 4.01548 +29 3.940267 +30 0 +31 4.01763 +32 3.831709 +33 0 +34 4.007859 +35 3.053649 +36 0 +37 33.18786 +38 14.60179 +39 28.7584 +40 0 +41 14.10498 +42 28.57603 +43 0 +44 13.83238 +45 28.44342 +46 0 +47 13.78297 +48 28.4127 +49 0 +50 13.80724 +51 28.42008 +52 0 +53 13.81777 +54 28.42122 +55 0 +56 13.83313 +57 28.43137 +58 0 +59 13.83886 +60 28.44871 + +Charge difference profile (A^-1): +1 -0.0003668828 +2 0.001592186 +3 0 +4 -0.0007788852 +5 0.002136575 +6 0 +7 -0.001262494 +8 0.003078659 +9 0 +10 -0.002541798 +11 0.004579713 +12 0 +13 -0.003017586 +14 0.006502162 +15 0 +16 -0.003504192 +17 0.008962056 +18 0 +19 -0.00494524 +20 0.01269445 +21 0 +22 -0.007951568 +23 0.01889208 +24 0 +25 -0.01185913 +26 0.03042234 +27 0 +28 -0.01662308 +29 0.05851738 +30 0 +31 -0.01878135 +32 0.1670897 +33 0 +34 -0.009001504 +35 0.9451355 +36 0 +37 -4.765295 +38 -0.7854912 +39 -0.3330143 +40 0 +41 -0.2946302 +42 -0.1534624 +43 0 +44 -0.01607604 +45 -0.01802643 +46 0 +47 0.02737837 +48 0.00987131 +49 0 +50 0.009060283 +51 0.005309535 +52 0 +53 -0.007422109 +54 0.001348432 +55 0 +56 -0.01683167 +57 -0.005984603 +58 0 +59 -0.02850832 +60 -0.02613695 + + +Inner cycle number 1: +Max det_pot = 0.006352642 + +Inner cycle number 2: +Max det_pot = 0.001344364 + +Inner cycle number 3: +Max det_pot = 0.00121669 + +Inner cycle number 4: +Max det_pot = 0.001100589 + +Inner cycle number 5: +Max det_pot = 0.0009950869 + +Inner cycle number 6: +Max det_pot = 0.0008993024 + +Inner cycle number 7: +Max det_pot = 0.0008124133 + +Inner cycle number 8: +Max det_pot = 0.0007336534 + +Inner cycle number 9: +Max det_pot = 0.0006623115 + +Inner cycle number 10: +Max det_pot = 0.0005977292 + +Inner cycle number 11: +Max det_pot = 0.0005392991 + +Inner cycle number 12: +Max det_pot = 0.0004864623 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.000574628 +1 -0.0005257029 +2 -0.0005500931 +3 -0.0005208629 +4 -0.0003465097 +5 -0.0002832988 +6 -0.0001509528 +7 0.0002001585 +8 0.0003879455 +9 0.0006760353 +10 0.001357392 +11 0.00179639 +12 0.002386606 +13 0.003486851 +14 0.004260468 +15 0.00525469 +16 0.006889256 +17 0.008055999 +18 0.00949012 +19 0.01172959 +20 0.01306643 +21 0.01456641 +22 0.01693423 +23 0.01717367 +24 0.01705844 +25 0.01733655 +26 0.01256317 +27 0.006128402 +28 -0.00138842 +29 -0.02036916 +30 -0.04339376 +31 -0.07057701 +32 -0.1257223 +33 -0.1881143 +34 -0.2599914 +35 -0.4528093 +36 -0.7854201 +37 -0.5394044 +38 -0.2754543 +39 -0.201858 +40 -0.1282617 +41 -0.05732591 +42 -0.03494346 +43 -0.012561 +44 -0.001889721 +45 0.001975966 +46 0.005841653 +47 0.003818471 +48 0.002550652 +49 0.001282833 +50 -0.0004242721 +51 -0.001968262 +52 -0.003512251 +53 -0.003224591 +54 -0.005078067 +55 -0.006931543 +56 -0.006452369 +57 -0.009530967 +58 -0.01260956 +59 -0.01200759 +Maximum potential change = 0.001087353 +Maximum charge distribution change = 0.000715617 + +Current early stop count is: 0 + +Starting outer iteration number: 467 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999218 +2 3.997206 +3 0 +4 3.999639 +5 3.996648 +6 0 +7 4.000114 +8 3.99572 +9 0 +10 4.001404 +11 3.994206 +12 0 +13 4.001873 +14 3.992298 +15 0 +16 4.002371 +17 3.989827 +18 0 +19 4.003808 +20 3.986111 +21 0 +22 4.006829 +23 3.979902 +24 0 +25 4.010732 +26 3.968384 +27 0 +28 4.015503 +29 3.940261 +30 0 +31 4.017642 +32 3.831663 +33 0 +34 4.007854 +35 3.053495 +36 0 +37 33.18742 +38 14.60115 +39 28.7583 +40 0 +41 14.10516 +42 28.5762 +43 0 +44 13.83249 +45 28.44349 +46 0 +47 13.78297 +48 28.41271 +49 0 +50 13.80721 +51 28.42007 +52 0 +53 13.81774 +54 28.42121 +55 0 +56 13.83312 +57 28.43137 +58 0 +59 13.83884 +60 28.44869 + +Charge difference profile (A^-1): +1 -0.0003696217 +2 0.001593018 +3 0 +4 -0.0007818693 +5 0.002137245 +6 0 +7 -0.001266067 +8 0.00307891 +9 0 +10 -0.002546411 +11 0.004579234 +12 0 +13 -0.003024135 +14 0.006500508 +15 0 +16 -0.003514014 +17 0.008958324 +18 0 +19 -0.004959966 +20 0.01268775 +21 0 +22 -0.007972166 +23 0.0188828 +24 0 +25 -0.01188402 +26 0.030415 +27 0 +28 -0.01664623 +29 0.05852372 +30 0 +31 -0.01879339 +32 0.1671354 +33 0 +34 -0.008997278 +35 0.9452896 +36 0 +37 -4.764854 +38 -0.7848454 +39 -0.3329138 +40 0 +41 -0.2948153 +42 -0.1536305 +43 0 +44 -0.01618861 +45 -0.01810505 +46 0 +47 0.02737401 +48 0.009858206 +49 0 +50 0.009087021 +51 0.005318424 +52 0 +53 -0.007396837 +54 0.001357902 +55 0 +56 -0.01681472 +57 -0.00597664 +58 0 +59 -0.02849039 +60 -0.02612498 + + +Inner cycle number 1: +Max det_pot = 0.006349917 + +Inner cycle number 2: +Max det_pot = 0.00134294 + +Inner cycle number 3: +Max det_pot = 0.001215394 + +Inner cycle number 4: +Max det_pot = 0.001099411 + +Inner cycle number 5: +Max det_pot = 0.0009940163 + +Inner cycle number 6: +Max det_pot = 0.0008983308 + +Inner cycle number 7: +Max det_pot = 0.0008115323 + +Inner cycle number 8: +Max det_pot = 0.0007328552 + +Inner cycle number 9: +Max det_pot = 0.0006615887 + +Inner cycle number 10: +Max det_pot = 0.0005970751 + +Inner cycle number 11: +Max det_pot = 0.0005387075 + +Inner cycle number 12: +Max det_pot = 0.0004859274 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005711437 +1 -0.0005221115 +2 -0.0005463995 +3 -0.0005170219 +4 -0.0003421986 +5 -0.0002785339 +6 -0.0001457099 +7 0.0002062424 +8 0.000394861 +9 0.0006837984 +10 0.001366465 +11 0.001806814 +12 0.002398347 +13 0.003500405 +14 0.004275633 +15 0.005271114 +16 0.006907181 +17 0.008074249 +18 0.009507445 +19 0.01174536 +20 0.01307717 +21 0.0145691 +22 0.01692644 +23 0.01714806 +24 0.01700948 +25 0.01725942 +26 0.01244599 +27 0.005963644 +28 -0.001606888 +29 -0.02065526 +30 -0.0437542 +31 -0.07101566 +32 -0.1262505 +33 -0.1887337 +34 -0.2606978 +35 -0.4536152 +36 -0.7863976 +37 -0.5402098 +38 -0.2761079 +39 -0.2023631 +40 -0.1286182 +41 -0.05753184 +42 -0.03508524 +43 -0.01263865 +44 -0.001916736 +45 0.001963895 +46 0.005844526 +47 0.003825942 +48 0.002558637 +49 0.001291332 +50 -0.0004208118 +51 -0.001966341 +52 -0.00351187 +53 -0.00322899 +54 -0.005084376 +55 -0.006939762 +56 -0.006464411 +57 -0.009544617 +58 -0.01262482 +59 -0.01202546 +Maximum potential change = 0.001086184 +Maximum charge distribution change = 0.000717603 + +Current early stop count is: 0 + +Starting outer iteration number: 468 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999221 +2 3.9972 +3 0 +4 3.999642 +5 3.996641 +6 0 +7 4.000118 +8 3.995712 +9 0 +10 4.001408 +11 3.9942 +12 0 +13 4.001879 +14 3.992293 +15 0 +16 4.002381 +17 3.989822 +18 0 +19 4.003823 +20 3.986108 +21 0 +22 4.00685 +23 3.979903 +24 0 +25 4.010757 +26 3.968381 +27 0 +28 4.015526 +29 3.940243 +30 0 +31 4.017654 +32 3.831605 +33 0 +34 4.00785 +35 3.05333 +36 0 +37 33.18698 +38 14.6005 +39 28.7582 +40 0 +41 14.10535 +42 28.57637 +43 0 +44 13.8326 +45 28.44357 +46 0 +47 13.78298 +48 28.41272 +49 0 +50 13.80719 +51 28.42006 +52 0 +53 13.81772 +54 28.4212 +55 0 +56 13.8331 +57 28.43136 +58 0 +59 13.83882 +60 28.44868 + +Charge difference profile (A^-1): +1 -0.0003723085 +2 0.001598903 +3 0 +4 -0.0007847856 +5 0.002144129 +6 0 +7 -0.001269561 +8 0.00308617 +9 0 +10 -0.002550958 +11 0.004585139 +12 0 +13 -0.00303061 +14 0.006505861 +15 0 +16 -0.003523739 +17 0.008963107 +18 0 +19 -0.004974578 +20 0.01269041 +21 0 +22 -0.007992647 +23 0.0188822 +24 0 +25 -0.01190874 +26 0.03041741 +27 0 +28 -0.01666917 +29 0.05854169 +30 0 +31 -0.01880522 +32 0.1671939 +33 0 +34 -0.008992925 +35 0.9454549 +36 0 +37 -4.764411 +38 -0.7841976 +39 -0.3328121 +40 0 +41 -0.2949995 +42 -0.153798 +43 0 +44 -0.01630088 +45 -0.01818359 +46 0 +47 0.02736971 +48 0.009845113 +49 0 +50 0.009113948 +51 0.005327379 +52 0 +53 -0.007371578 +54 0.001367368 +55 0 +56 -0.01679778 +57 -0.005968693 +58 0 +59 -0.02847252 +60 -0.02611305 + + +Inner cycle number 1: +Max det_pot = 0.00634723 + +Inner cycle number 2: +Max det_pot = 0.001341516 + +Inner cycle number 3: +Max det_pot = 0.001214098 + +Inner cycle number 4: +Max det_pot = 0.001098233 + +Inner cycle number 5: +Max det_pot = 0.0009929465 + +Inner cycle number 6: +Max det_pot = 0.00089736 + +Inner cycle number 7: +Max det_pot = 0.000810652 + +Inner cycle number 8: +Max det_pot = 0.0007320576 + +Inner cycle number 9: +Max det_pot = 0.0006608664 + +Inner cycle number 10: +Max det_pot = 0.0005964214 + +Inner cycle number 11: +Max det_pot = 0.0005381163 + +Inner cycle number 12: +Max det_pot = 0.0004853929 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005676589 +1 -0.0005184965 +2 -0.000542701 +3 -0.0005131771 +4 -0.0003378601 +5 -0.000273765 +6 -0.0001404643 +7 0.0002123555 +8 0.0004017802 +9 0.0006915636 +10 0.001375564 +11 0.001817237 +12 0.00241008 +13 0.003513973 +14 0.004290776 +15 0.005287496 +16 0.006925078 +17 0.008092413 +18 0.009524647 +19 0.011761 +20 0.0130877 +21 0.01457153 +22 0.01691835 +23 0.01712207 +24 0.0169601 +25 0.01718182 +26 0.01232829 +27 0.005798384 +28 -0.001825835 +29 -0.02094182 +30 -0.04411496 +31 -0.07145453 +32 -0.1267789 +33 -0.1893527 +34 -0.2614037 +35 -0.4544203 +36 -0.787374 +37 -0.5410146 +38 -0.2767615 +39 -0.2028682 +40 -0.1289749 +41 -0.05773807 +42 -0.03522729 +43 -0.0127165 +44 -0.001943883 +45 0.001951729 +46 0.005847341 +47 0.003833396 +48 0.002566616 +49 0.001299836 +50 -0.000417338 +51 -0.001964407 +52 -0.003511476 +53 -0.003233378 +54 -0.005090674 +55 -0.00694797 +56 -0.006476443 +57 -0.009558255 +58 -0.01264007 +59 -0.01204332 +Maximum potential change = 0.001085016 +Maximum charge distribution change = 0.0007197233 + +Current early stop count is: 0 + +Starting outer iteration number: 469 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999223 +2 3.997189 +3 0 +4 3.999645 +5 3.996628 +6 0 +7 4.000121 +8 3.995699 +9 0 +10 4.001413 +11 3.994188 +12 0 +13 4.001885 +14 3.992281 +15 0 +16 4.00239 +17 3.989809 +18 0 +19 4.003837 +20 3.986097 +21 0 +22 4.00687 +23 3.979895 +24 0 +25 4.010782 +26 3.96837 +27 0 +28 4.015549 +29 3.940214 +30 0 +31 4.017665 +32 3.831534 +33 0 +34 4.007846 +35 3.053154 +36 0 +37 33.18654 +38 14.59985 +39 28.7581 +40 0 +41 14.10553 +42 28.57654 +43 0 +44 13.83271 +45 28.44365 +46 0 +47 13.78298 +48 28.41274 +49 0 +50 13.80716 +51 28.42005 +52 0 +53 13.81769 +54 28.42119 +55 0 +56 13.83308 +57 28.43135 +58 0 +59 13.8388 +60 28.44867 + +Charge difference profile (A^-1): +1 -0.0003749222 +2 0.001609588 +3 0 +4 -0.000787609 +5 0.00215691 +6 0 +7 -0.001272948 +8 0.003100076 +9 0 +10 -0.002555411 +11 0.004597103 +12 0 +13 -0.003036983 +14 0.006517859 +15 0 +16 -0.003533337 +17 0.008975956 +18 0 +19 -0.004989047 +20 0.01270195 +21 0 +22 -0.008012977 +23 0.01888982 +24 0 +25 -0.01193327 +26 0.03042907 +27 0 +28 -0.01669186 +29 0.05857066 +30 0 +31 -0.01881681 +32 0.1672644 +33 0 +34 -0.008988402 +35 0.9456308 +36 0 +37 -4.763966 +38 -0.783548 +39 -0.3327093 +40 0 +41 -0.2951827 +42 -0.1539651 +43 0 +44 -0.01641287 +45 -0.01826204 +46 0 +47 0.0273654 +48 0.009832034 +49 0 +50 0.009141151 +51 0.005336444 +52 0 +53 -0.007346321 +54 0.001376844 +55 0 +56 -0.01678083 +57 -0.005960757 +58 0 +59 -0.02845471 +60 -0.02610114 + + +Inner cycle number 1: +Max det_pot = 0.006344544 + +Inner cycle number 2: +Max det_pot = 0.001340093 + +Inner cycle number 3: +Max det_pot = 0.001212803 + +Inner cycle number 4: +Max det_pot = 0.001097055 + +Inner cycle number 5: +Max det_pot = 0.0009918773 + +Inner cycle number 6: +Max det_pot = 0.0008963897 + +Inner cycle number 7: +Max det_pot = 0.0008097723 + +Inner cycle number 8: +Max det_pot = 0.0007312604 + +Inner cycle number 9: +Max det_pot = 0.0006601446 + +Inner cycle number 10: +Max det_pot = 0.0005957682 + +Inner cycle number 11: +Max det_pot = 0.0005375254 + +Inner cycle number 12: +Max det_pot = 0.0004848588 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005641684 +1 -0.0005148418 +2 -0.0005389948 +3 -0.0005093252 +4 -0.0003334743 +5 -0.0002689888 +6 -0.0001352119 +7 0.0002185204 +8 0.0004087067 +9 0.0006993344 +10 0.001384708 +11 0.001827663 +12 0.00242181 +13 0.003527576 +14 0.004305899 +15 0.005303841 +16 0.006942974 +17 0.008110497 +18 0.009541732 +19 0.01177654 +20 0.01309803 +21 0.01457369 +22 0.01691 +23 0.01709571 +24 0.01691029 +25 0.0171038 +26 0.01221009 +27 0.005632627 +28 -0.002045221 +29 -0.02122883 +30 -0.04447602 +31 -0.07189357 +32 -0.1273073 +33 -0.1899716 +34 -0.2621091 +35 -0.4552248 +36 -0.7883493 +37 -0.5418189 +38 -0.277415 +39 -0.2033734 +40 -0.1293318 +41 -0.05794461 +42 -0.03536958 +43 -0.01279454 +44 -0.001971162 +45 0.001939469 +46 0.0058501 +47 0.003840833 +48 0.002574588 +49 0.001308343 +50 -0.0004138505 +51 -0.001962459 +52 -0.003511068 +53 -0.003237752 +54 -0.00509696 +55 -0.006956168 +56 -0.006488465 +57 -0.009571879 +58 -0.01265529 +59 -0.01206116 +Maximum potential change = 0.001083849 +Maximum charge distribution change = 0.0007218072 + +Current early stop count is: 0 + +Starting outer iteration number: 470 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999226 +2 3.997175 +3 0 +4 3.999647 +5 3.996611 +6 0 +7 4.000125 +8 3.995679 +9 0 +10 4.001417 +11 3.994171 +12 0 +13 4.001892 +14 3.992264 +15 0 +16 4.0024 +17 3.98979 +18 0 +19 4.003852 +20 3.986078 +21 0 +22 4.00689 +23 3.979881 +24 0 +25 4.010806 +26 3.968351 +27 0 +28 4.015571 +29 3.940177 +30 0 +31 4.017677 +32 3.831454 +33 0 +34 4.007841 +35 3.05297 +36 0 +37 33.18609 +38 14.5992 +39 28.75799 +40 0 +41 14.10571 +42 28.5767 +43 0 +44 13.83283 +45 28.44373 +46 0 +47 13.78299 +48 28.41275 +49 0 +50 13.80713 +51 28.42004 +52 0 +53 13.81767 +54 28.42118 +55 0 +56 13.83307 +57 28.43134 +58 0 +59 13.83878 +60 28.44866 + +Charge difference profile (A^-1): +1 -0.0003774512 +2 0.001624036 +3 0 +4 -0.0007903265 +5 0.002174307 +6 0 +7 -0.001276218 +8 0.003119179 +9 0 +10 -0.002559754 +11 0.004613802 +12 0 +13 -0.00304324 +14 0.006535051 +15 0 +16 -0.003542799 +17 0.008995107 +18 0 +19 -0.005003362 +20 0.01272041 +21 0 +22 -0.008033144 +23 0.01890386 +24 0 +25 -0.0119576 +26 0.03044794 +27 0 +28 -0.0167143 +29 0.05860823 +30 0 +31 -0.01882815 +32 0.1673444 +33 0 +34 -0.008983699 +35 0.9458149 +36 0 +37 -4.763518 +38 -0.7828965 +39 -0.3326052 +40 0 +41 -0.295365 +42 -0.1541318 +43 0 +44 -0.01652467 +45 -0.01834047 +46 0 +47 0.02736094 +48 0.009818951 +49 0 +50 0.00916865 +51 0.005345662 +52 0 +53 -0.007321016 +54 0.00138636 +55 0 +56 -0.01676378 +57 -0.005952779 +58 0 +59 -0.02843685 +60 -0.02608924 + + +Inner cycle number 1: +Max det_pot = 0.006341835 + +Inner cycle number 2: +Max det_pot = 0.001338671 + +Inner cycle number 3: +Max det_pot = 0.001211509 + +Inner cycle number 4: +Max det_pot = 0.001095879 + +Inner cycle number 5: +Max det_pot = 0.0009908087 + +Inner cycle number 6: +Max det_pot = 0.00089542 + +Inner cycle number 7: +Max det_pot = 0.000808893 + +Inner cycle number 8: +Max det_pot = 0.0007304637 + +Inner cycle number 9: +Max det_pot = 0.0006594232 + +Inner cycle number 10: +Max det_pot = 0.0005951154 + +Inner cycle number 11: +Max det_pot = 0.000536935 + +Inner cycle number 12: +Max det_pot = 0.000484325 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005606668 +1 -0.0005111358 +2 -0.0005352778 +3 -0.0005054622 +4 -0.0003290272 +5 -0.0002642013 +6 -0.0001299483 +7 0.0002247527 +8 0.0004156446 +9 0.000707115 +10 0.001393913 +11 0.001838096 +12 0.002433542 +13 0.003541231 +14 0.004321007 +15 0.005320155 +16 0.006960889 +17 0.008128505 +18 0.009558706 +19 0.01179201 +20 0.01310816 +21 0.01457561 +22 0.0169014 +23 0.01706898 +24 0.01686005 +25 0.01702537 +26 0.01209138 +27 0.005466381 +28 -0.002265017 +29 -0.02151628 +30 -0.04483738 +31 -0.07233274 +32 -0.1278358 +33 -0.1905901 +34 -0.2628139 +35 -0.4560285 +36 -0.7893236 +37 -0.5426225 +38 -0.2780685 +39 -0.2038787 +40 -0.1296888 +41 -0.05815145 +42 -0.03551212 +43 -0.01287279 +44 -0.001998572 +45 0.001927115 +46 0.005852802 +47 0.003848252 +48 0.002582554 +49 0.001316856 +50 -0.0004103493 +51 -0.001960498 +52 -0.003510646 +53 -0.003242114 +54 -0.005103235 +55 -0.006964355 +56 -0.006500477 +57 -0.009585491 +58 -0.01267051 +59 -0.01207897 +Maximum potential change = 0.001082682 +Maximum charge distribution change = 0.0007239437 + +Current early stop count is: 0 + +Starting outer iteration number: 471 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999228 +2 3.997158 +3 0 +4 3.99965 +5 3.99659 +6 0 +7 4.000128 +8 3.995657 +9 0 +10 4.001421 +11 3.994151 +12 0 +13 4.001898 +14 3.992243 +15 0 +16 4.002409 +17 3.989767 +18 0 +19 4.003866 +20 3.986055 +21 0 +22 4.00691 +23 3.979863 +24 0 +25 4.01083 +26 3.968327 +27 0 +28 4.015594 +29 3.940134 +30 0 +31 4.017688 +32 3.831368 +33 0 +34 4.007836 +35 3.052781 +36 0 +37 33.18564 +38 14.59854 +39 28.75789 +40 0 +41 14.10589 +42 28.57687 +43 0 +44 13.83294 +45 28.44381 +46 0 +47 13.78299 +48 28.41276 +49 0 +50 13.8071 +51 28.42003 +52 0 +53 13.81764 +54 28.42117 +55 0 +56 13.83305 +57 28.43133 +58 0 +59 13.83877 +60 28.44865 + +Charge difference profile (A^-1): +1 -0.0003798935 +2 0.001640806 +3 0 +4 -0.0007929381 +5 0.002194548 +6 0 +7 -0.001279373 +8 0.003141485 +9 0 +10 -0.002563986 +11 0.0046334 +12 0 +13 -0.003049382 +14 0.006555429 +15 0 +16 -0.003552132 +17 0.009018161 +18 0 +19 -0.005017532 +20 0.01274314 +21 0 +22 -0.008053153 +23 0.01892184 +24 0 +25 -0.01198174 +26 0.03047123 +27 0 +28 -0.01673651 +29 0.05865123 +30 0 +31 -0.01883925 +32 0.1674302 +33 0 +34 -0.008978825 +35 0.9460039 +36 0 +37 -4.763067 +38 -0.7822427 +39 -0.3324999 +40 0 +41 -0.2955464 +42 -0.154298 +43 0 +44 -0.01663634 +45 -0.01841894 +46 0 +47 0.02735631 +48 0.009805855 +49 0 +50 0.009196371 +51 0.005355023 +52 0 +53 -0.007295524 +54 0.001395974 +55 0 +56 -0.01674643 +57 -0.005944644 +58 0 +59 -0.02841893 +60 -0.02607735 + + +Inner cycle number 1: +Max det_pot = 0.006339097 + +Inner cycle number 2: +Max det_pot = 0.00133725 + +Inner cycle number 3: +Max det_pot = 0.001210215 + +Inner cycle number 4: +Max det_pot = 0.001094703 + +Inner cycle number 5: +Max det_pot = 0.0009897405 + +Inner cycle number 6: +Max det_pot = 0.0008944507 + +Inner cycle number 7: +Max det_pot = 0.000808014 + +Inner cycle number 8: +Max det_pot = 0.0007296673 + +Inner cycle number 9: +Max det_pot = 0.0006587021 + +Inner cycle number 10: +Max det_pot = 0.0005944628 + +Inner cycle number 11: +Max det_pot = 0.0005363447 + +Inner cycle number 12: +Max det_pot = 0.0004837914 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005571487 +1 -0.0005073731 +2 -0.0005315468 +3 -0.0005015845 +4 -0.0003245125 +5 -0.0002593988 +6 -0.0001246694 +7 0.0002310597 +8 0.0004225981 +9 0.0007149092 +10 0.001403184 +11 0.001848539 +12 0.002445278 +13 0.003554944 +14 0.004336104 +15 0.005336442 +16 0.00697883 +17 0.008146441 +18 0.009575573 +19 0.01180741 +20 0.0131181 +21 0.01457727 +22 0.01689257 +23 0.01704188 +24 0.01680941 +25 0.01694656 +26 0.01197218 +27 0.005299651 +28 -0.002485208 +29 -0.02180415 +30 -0.04519904 +31 -0.07277203 +32 -0.1283643 +33 -0.1912085 +34 -0.2635181 +35 -0.4568314 +36 -0.7902968 +37 -0.5434254 +38 -0.2787219 +39 -0.204384 +40 -0.1300461 +41 -0.05835859 +42 -0.03565492 +43 -0.01295124 +44 -0.002026114 +45 0.001914667 +46 0.005855447 +47 0.003855653 +48 0.002590513 +49 0.001325373 +50 -0.0004068344 +51 -0.001958523 +52 -0.003510211 +53 -0.003246464 +54 -0.005109498 +55 -0.006972531 +56 -0.006512479 +57 -0.00959909 +58 -0.0126857 +59 -0.01209677 +Maximum potential change = 0.001081516 +Maximum charge distribution change = 0.0007264391 + +Current early stop count is: 0 + +Starting outer iteration number: 472 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999231 +2 3.99714 +3 0 +4 3.999653 +5 3.996569 +6 0 +7 4.000131 +8 3.995634 +9 0 +10 4.001425 +11 3.994131 +12 0 +13 4.001904 +14 3.992222 +15 0 +16 4.002418 +17 3.989742 +18 0 +19 4.00388 +20 3.986031 +21 0 +22 4.00693 +23 3.979844 +24 0 +25 4.010854 +26 3.968303 +27 0 +28 4.015616 +29 3.940089 +30 0 +31 4.017699 +32 3.83128 +33 0 +34 4.007831 +35 3.05259 +36 0 +37 33.18518 +38 14.59789 +39 28.75778 +40 0 +41 14.10607 +42 28.57703 +43 0 +44 13.83305 +45 28.44389 +46 0 +47 13.783 +48 28.41278 +49 0 +50 13.80708 +51 28.42002 +52 0 +53 13.81762 +54 28.42116 +55 0 +56 13.83303 +57 28.43133 +58 0 +59 13.83875 +60 28.44864 + +Charge difference profile (A^-1): +1 -0.0003822625 +2 0.001658412 +3 0 +4 -0.0007954615 +5 0.002215803 +6 0 +7 -0.001282433 +8 0.003164926 +9 0 +10 -0.002568125 +11 0.004654 +12 0 +13 -0.00305543 +14 0.006576921 +15 0 +16 -0.003561363 +17 0.009042622 +18 0 +19 -0.005031588 +20 0.01276738 +21 0 +22 -0.00807303 +23 0.01894119 +24 0 +25 -0.0120057 +26 0.03049604 +27 0 +28 -0.01675852 +29 0.05869631 +30 0 +31 -0.01885015 +32 0.1675184 +33 0 +34 -0.008973815 +35 0.9461946 +36 0 +37 -4.762614 +38 -0.7815864 +39 -0.3323932 +40 0 +41 -0.2957268 +42 -0.1544637 +43 0 +44 -0.01674783 +45 -0.01849743 +46 0 +47 0.02735167 +48 0.00979273 +49 0 +50 0.009224145 +51 0.005364401 +52 0 +53 -0.007269829 +54 0.001405704 +55 0 +56 -0.01672869 +57 -0.005936302 +58 0 +59 -0.02840093 +60 -0.02606544 + + +Inner cycle number 1: +Max det_pot = 0.006336331 + +Inner cycle number 2: +Max det_pot = 0.001335829 + +Inner cycle number 3: +Max det_pot = 0.001208922 + +Inner cycle number 4: +Max det_pot = 0.001093527 + +Inner cycle number 5: +Max det_pot = 0.0009886727 + +Inner cycle number 6: +Max det_pot = 0.0008934817 + +Inner cycle number 7: +Max det_pot = 0.0008071355 + +Inner cycle number 8: +Max det_pot = 0.0007288713 + +Inner cycle number 9: +Max det_pot = 0.0006579813 + +Inner cycle number 10: +Max det_pot = 0.0005938105 + +Inner cycle number 11: +Max det_pot = 0.0005357548 + +Inner cycle number 12: +Max det_pot = 0.0004832581 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005536099 +1 -0.0005035539 +2 -0.0005277992 +3 -0.0004976887 +4 -0.0003199305 +5 -0.000254578 +6 -0.0001193715 +7 0.000237441 +8 0.0004295706 +9 0.0007227207 +10 0.001412522 +11 0.001858996 +12 0.002457023 +13 0.003568715 +14 0.004351192 +15 0.005352707 +16 0.006996798 +17 0.00816431 +18 0.009592338 +19 0.01182274 +20 0.01312786 +21 0.01457869 +22 0.0168835 +23 0.01701443 +24 0.01675835 +25 0.01686735 +26 0.01185249 +27 0.005132443 +28 -0.00270579 +29 -0.02209243 +30 -0.045561 +31 -0.07321143 +32 -0.1288929 +33 -0.1918265 +34 -0.2642218 +35 -0.4576336 +36 -0.791269 +37 -0.5442278 +38 -0.2793753 +39 -0.2048894 +40 -0.1304036 +41 -0.05856604 +42 -0.03579796 +43 -0.01302988 +44 -0.002053788 +45 0.001902123 +46 0.005858035 +47 0.003863036 +48 0.002598466 +49 0.001333896 +50 -0.0004033057 +51 -0.001956533 +52 -0.003509761 +53 -0.003250801 +54 -0.005115749 +55 -0.006980696 +56 -0.006524471 +57 -0.009612675 +58 -0.01270088 +59 -0.01211455 +Maximum potential change = 0.00108035 +Maximum charge distribution change = 0.0007291621 + +Current early stop count is: 0 + +Starting outer iteration number: 473 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999233 +2 3.997123 +3 0 +4 3.999655 +5 3.996548 +6 0 +7 4.000134 +8 3.995611 +9 0 +10 4.001429 +11 3.994111 +12 0 +13 4.00191 +14 3.992201 +15 0 +16 4.002428 +17 3.989719 +18 0 +19 4.003894 +20 3.986008 +21 0 +22 4.00695 +23 3.979825 +24 0 +25 4.010878 +26 3.968279 +27 0 +28 4.015638 +29 3.940045 +30 0 +31 4.017709 +32 3.831194 +33 0 +34 4.007826 +35 3.052401 +36 0 +37 33.18473 +38 14.59723 +39 28.75767 +40 0 +41 14.10625 +42 28.5772 +43 0 +44 13.83316 +45 28.44396 +46 0 +47 13.783 +48 28.41279 +49 0 +50 13.80705 +51 28.42002 +52 0 +53 13.81759 +54 28.42115 +55 0 +56 13.83301 +57 28.43132 +58 0 +59 13.83873 +60 28.44862 + +Charge difference profile (A^-1): +1 -0.0003845825 +2 0.001675544 +3 0 +4 -0.0007979265 +5 0.002236441 +6 0 +7 -0.001285433 +8 0.003187636 +9 0 +10 -0.002572201 +11 0.004673923 +12 0 +13 -0.003061417 +14 0.006597664 +15 0 +16 -0.003570534 +17 0.009066164 +18 0 +19 -0.005045574 +20 0.01279055 +21 0 +22 -0.008092816 +23 0.01895956 +24 0 +25 -0.01202955 +26 0.03051971 +27 0 +28 -0.0167804 +29 0.05874011 +30 0 +31 -0.01886093 +32 0.167605 +33 0 +34 -0.008968724 +35 0.9463836 +36 0 +37 -4.762159 +38 -0.7809285 +39 -0.3322854 +40 0 +41 -0.2959063 +42 -0.154629 +43 0 +44 -0.01685907 +45 -0.01857585 +46 0 +47 0.0273471 +48 0.009779578 +49 0 +50 0.009251915 +51 0.005373732 +52 0 +53 -0.007244117 +54 0.001415468 +55 0 +56 -0.01671077 +57 -0.005927877 +58 0 +59 -0.02838289 +60 -0.02605349 + + +Inner cycle number 1: +Max det_pot = 0.006333549 + +Inner cycle number 2: +Max det_pot = 0.001334409 + +Inner cycle number 3: +Max det_pot = 0.00120763 + +Inner cycle number 4: +Max det_pot = 0.001092353 + +Inner cycle number 5: +Max det_pot = 0.000987606 + +Inner cycle number 6: +Max det_pot = 0.0008925138 + +Inner cycle number 7: +Max det_pot = 0.0008062578 + +Inner cycle number 8: +Max det_pot = 0.0007280761 + +Inner cycle number 9: +Max det_pot = 0.0006572613 + +Inner cycle number 10: +Max det_pot = 0.0005931589 + +Inner cycle number 11: +Max det_pot = 0.0005351654 + +Inner cycle number 12: +Max det_pot = 0.0004827253 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005500474 +1 -0.0004996827 +2 -0.0005240327 +3 -0.0004937726 +4 -0.0003152873 +5 -0.0002497364 +6 -0.000114052 +7 0.0002438894 +8 0.0004365647 +9 0.0007305518 +10 0.001421919 +11 0.001869468 +12 0.002468779 +13 0.003582536 +14 0.004366275 +15 0.005368951 +16 0.007014782 +17 0.008182114 +18 0.009609005 +19 0.01183799 +20 0.01313742 +21 0.01457987 +22 0.01687419 +23 0.01698662 +24 0.01670688 +25 0.01678774 +26 0.01173232 +27 0.004964762 +28 -0.002926773 +29 -0.02238113 +30 -0.04592324 +31 -0.07365096 +32 -0.1294214 +33 -0.1924443 +34 -0.2649248 +35 -0.4584351 +36 -0.7922402 +37 -0.5450295 +38 -0.2800286 +39 -0.2053949 +40 -0.1307612 +41 -0.05877378 +42 -0.03594125 +43 -0.01310872 +44 -0.002081594 +45 0.001889486 +46 0.005860566 +47 0.003870402 +48 0.002606412 +49 0.001342423 +50 -0.0003997634 +51 -0.00195453 +52 -0.003509297 +53 -0.003255126 +54 -0.005121988 +55 -0.006988849 +56 -0.006536452 +57 -0.009626247 +58 -0.01271604 +59 -0.01213231 +Maximum potential change = 0.001079185 +Maximum charge distribution change = 0.0007310626 + +Current early stop count is: 0 + +Starting outer iteration number: 474 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999235 +2 3.997107 +3 0 +4 3.999657 +5 3.99653 +6 0 +7 4.000137 +8 3.99559 +9 0 +10 4.001433 +11 3.994093 +12 0 +13 4.001916 +14 3.992182 +15 0 +16 4.002437 +17 3.989698 +18 0 +19 4.003908 +20 3.985988 +21 0 +22 4.00697 +23 3.97981 +24 0 +25 4.010902 +26 3.968259 +27 0 +28 4.015659 +29 3.940005 +30 0 +31 4.01772 +32 3.831112 +33 0 +34 4.007821 +35 3.052217 +36 0 +37 33.18427 +38 14.59657 +39 28.75757 +40 0 +41 14.10643 +42 28.57736 +43 0 +44 13.83327 +45 28.44404 +46 0 +47 13.783 +48 28.4128 +49 0 +50 13.80702 +51 28.42001 +52 0 +53 13.81757 +54 28.42114 +55 0 +56 13.83299 +57 28.43131 +58 0 +59 13.83871 +60 28.44861 + +Charge difference profile (A^-1): +1 -0.0003868772 +2 0.001691195 +3 0 +4 -0.0008003621 +5 0.002255184 +6 0 +7 -0.001288405 +8 0.003208132 +9 0 +10 -0.002576245 +11 0.004691843 +12 0 +13 -0.003067377 +14 0.006616183 +15 0 +16 -0.003579684 +17 0.009086911 +18 0 +19 -0.005059535 +20 0.01281057 +21 0 +22 -0.008112553 +23 0.01897504 +24 0 +25 -0.01205333 +26 0.03054006 +27 0 +28 -0.01680218 +29 0.05877984 +30 0 +31 -0.01887163 +32 0.167687 +33 0 +34 -0.008963604 +35 0.9465682 +36 0 +37 -4.761703 +38 -0.7802695 +39 -0.3321769 +40 0 +41 -0.2960848 +42 -0.1547939 +43 0 +44 -0.0169701 +45 -0.01865419 +46 0 +47 0.02734256 +48 0.009766408 +49 0 +50 0.009279786 +51 0.00538308 +52 0 +53 -0.007218452 +54 0.001425218 +55 0 +56 -0.01669285 +57 -0.005919451 +58 0 +59 -0.02836487 +60 -0.02604155 + + +Inner cycle number 1: +Max det_pot = 0.006330769 + +Inner cycle number 2: +Max det_pot = 0.001332991 + +Inner cycle number 3: +Max det_pot = 0.00120634 + +Inner cycle number 4: +Max det_pot = 0.00109118 + +Inner cycle number 5: +Max det_pot = 0.0009865409 + +Inner cycle number 6: +Max det_pot = 0.0008915473 + +Inner cycle number 7: +Max det_pot = 0.0008053815 + +Inner cycle number 8: +Max det_pot = 0.0007272821 + +Inner cycle number 9: +Max det_pot = 0.0006565423 + +Inner cycle number 10: +Max det_pot = 0.0005925083 + +Inner cycle number 11: +Max det_pot = 0.000534577 + +Inner cycle number 12: +Max det_pot = 0.0004821933 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005464594 +1 -0.0004957674 +2 -0.0005202459 +3 -0.0004898347 +4 -0.000310593 +5 -0.0002448724 +6 -0.0001087092 +7 0.0002503934 +8 0.0004435821 +9 0.0007384041 +10 0.001431366 +11 0.001879958 +12 0.002480547 +13 0.003596396 +14 0.004381354 +15 0.005385178 +16 0.007032768 +17 0.008199855 +18 0.009625574 +19 0.01185315 +20 0.0131468 +21 0.0145808 +22 0.01686461 +23 0.01695845 +24 0.01665501 +25 0.01670772 +26 0.01161168 +27 0.00479661 +28 -0.003148175 +29 -0.02267022 +30 -0.04628577 +31 -0.07409062 +32 -0.12995 +33 -0.1930618 +34 -0.2656274 +35 -0.4592358 +36 -0.7932103 +37 -0.5458306 +38 -0.2806818 +39 -0.2059005 +40 -0.1311191 +41 -0.05898183 +42 -0.0360848 +43 -0.01318776 +44 -0.002109532 +45 0.001876754 +46 0.00586304 +47 0.003877749 +48 0.002614352 +49 0.001350956 +50 -0.0003962073 +51 -0.001952513 +52 -0.003508819 +53 -0.003259438 +54 -0.005128214 +55 -0.006996991 +56 -0.006548423 +57 -0.009639806 +58 -0.01273119 +59 -0.01215005 +Maximum potential change = 0.001078023 +Maximum charge distribution change = 0.0007321963 + +Current early stop count is: 0 + +Starting outer iteration number: 475 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999238 +2 3.997094 +3 0 +4 3.99966 +5 3.996514 +6 0 +7 4.00014 +8 3.995573 +9 0 +10 4.001437 +11 3.994078 +12 0 +13 4.001922 +14 3.992167 +15 0 +16 4.002446 +17 3.989682 +18 0 +19 4.003922 +20 3.985973 +21 0 +22 4.006989 +23 3.979799 +24 0 +25 4.010925 +26 3.968244 +27 0 +28 4.015681 +29 3.939972 +30 0 +31 4.017731 +32 3.831037 +33 0 +34 4.007816 +35 3.052039 +36 0 +37 33.18382 +38 14.59591 +39 28.75746 +40 0 +41 14.10661 +42 28.57753 +43 0 +44 13.83338 +45 28.44412 +46 0 +47 13.78301 +48 28.41282 +49 0 +50 13.80699 +51 28.42 +52 0 +53 13.81754 +54 28.42114 +55 0 +56 13.83298 +57 28.4313 +58 0 +59 13.83869 +60 28.4486 + +Charge difference profile (A^-1): +1 -0.0003891663 +2 0.001704551 +3 0 +4 -0.0008027935 +5 0.002270962 +6 0 +7 -0.001291377 +8 0.003225136 +9 0 +10 -0.002580283 +11 0.004706615 +12 0 +13 -0.003073338 +14 0.006631194 +15 0 +16 -0.003588849 +17 0.009103221 +18 0 +19 -0.00507351 +20 0.01282556 +21 0 +22 -0.008132277 +23 0.01898591 +24 0 +25 -0.01207707 +26 0.030555 +27 0 +28 -0.01682394 +29 0.05881296 +30 0 +31 -0.01888232 +32 0.1677614 +33 0 +34 -0.008958503 +35 0.946746 +36 0 +37 -4.761247 +38 -0.7796097 +39 -0.3320677 +40 0 +41 -0.2962625 +42 -0.1549584 +43 0 +44 -0.01708095 +45 -0.01873248 +46 0 +47 0.02733799 +48 0.009753219 +49 0 +50 0.009307879 +51 0.005392531 +52 0 +53 -0.007192794 +54 0.001434959 +55 0 +56 -0.01667487 +57 -0.005910997 +58 0 +59 -0.02834683 +60 -0.02602962 + + +Inner cycle number 1: +Max det_pot = 0.006328013 + +Inner cycle number 2: +Max det_pot = 0.001331576 + +Inner cycle number 3: +Max det_pot = 0.001205052 + +Inner cycle number 4: +Max det_pot = 0.001090009 + +Inner cycle number 5: +Max det_pot = 0.0009854776 + +Inner cycle number 6: +Max det_pot = 0.0008905825 + +Inner cycle number 7: +Max det_pot = 0.0008045067 + +Inner cycle number 8: +Max det_pot = 0.0007264895 + +Inner cycle number 9: +Max det_pot = 0.0006558246 + +Inner cycle number 10: +Max det_pot = 0.0005918589 + +Inner cycle number 11: +Max det_pot = 0.0005339896 + +Inner cycle number 12: +Max det_pot = 0.0004816623 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005428457 +1 -0.000491818 +2 -0.0005164383 +3 -0.0004858745 +4 -0.0003058609 +5 -0.0002399855 +6 -0.0001033428 +7 0.0002569374 +8 0.0004506231 +9 0.0007462781 +10 0.001440847 +11 0.001890465 +12 0.002492329 +13 0.003610279 +14 0.004396429 +15 0.005401386 +16 0.007050737 +17 0.008217532 +18 0.009642047 +19 0.01186819 +20 0.013156 +21 0.0145815 +22 0.01685476 +23 0.01692994 +24 0.01660274 +25 0.01662725 +26 0.01149056 +27 0.004627987 +28 -0.003370022 +29 -0.02295972 +30 -0.04664859 +31 -0.07453046 +32 -0.1304785 +33 -0.1936791 +34 -0.2663294 +35 -0.4600358 +36 -0.7941794 +37 -0.5466311 +38 -0.281335 +39 -0.2064061 +40 -0.1314772 +41 -0.05919018 +42 -0.03622859 +43 -0.013267 +44 -0.002137602 +45 0.001863927 +46 0.005865456 +47 0.003885078 +48 0.002622286 +49 0.001359494 +50 -0.0003926375 +51 -0.001950482 +52 -0.003508327 +53 -0.003263738 +54 -0.005134429 +55 -0.007005121 +56 -0.006560384 +57 -0.009653352 +58 -0.01274632 +59 -0.01216777 +Maximum potential change = 0.001076862 +Maximum charge distribution change = 0.0007330641 + +Current early stop count is: 0 + +Starting outer iteration number: 476 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99924 +2 3.997084 +3 0 +4 3.999662 +5 3.996503 +6 0 +7 4.000143 +8 3.995562 +9 0 +10 4.001441 +11 3.994068 +12 0 +13 4.001928 +14 3.992158 +15 0 +16 4.002455 +17 3.989672 +18 0 +19 4.003936 +20 3.985966 +21 0 +22 4.007009 +23 3.979795 +24 0 +25 4.010949 +26 3.968237 +27 0 +28 4.015703 +29 3.939949 +30 0 +31 4.017741 +32 3.830975 +33 0 +34 4.007811 +35 3.051872 +36 0 +37 33.18336 +38 14.59525 +39 28.75735 +40 0 +41 14.10679 +42 28.57769 +43 0 +44 13.83349 +45 28.4442 +46 0 +47 13.78301 +48 28.41283 +49 0 +50 13.80696 +51 28.41999 +52 0 +53 13.81751 +54 28.42113 +55 0 +56 13.83296 +57 28.43129 +58 0 +59 13.83868 +60 28.44859 + +Charge difference profile (A^-1): +1 -0.0003914674 +2 0.001714598 +3 0 +4 -0.0008052463 +5 0.002282371 +6 0 +7 -0.001294382 +8 0.003236908 +9 0 +10 -0.002584345 +11 0.004716682 +12 0 +13 -0.003079334 +14 0.00664094 +15 0 +16 -0.003598071 +17 0.009112787 +18 0 +19 -0.005087545 +20 0.01283279 +21 0 +22 -0.008152033 +23 0.01898964 +24 0 +25 -0.01210083 +26 0.03056144 +27 0 +28 -0.01684572 +29 0.05883565 +30 0 +31 -0.01889306 +32 0.1678238 +33 0 +34 -0.008953487 +35 0.946913 +36 0 +37 -4.760792 +38 -0.7789495 +39 -0.3319581 +40 0 +41 -0.2964393 +42 -0.1551224 +43 0 +44 -0.0171916 +45 -0.0188107 +46 0 +47 0.02733337 +48 0.00974004 +49 0 +50 0.009336374 +51 0.005402197 +52 0 +53 -0.00716709 +54 0.001444703 +55 0 +56 -0.0166567 +57 -0.005902419 +58 0 +59 -0.02832872 +60 -0.02601773 + + +Inner cycle number 1: +Max det_pot = 0.006325314 + +Inner cycle number 2: +Max det_pot = 0.001330164 + +Inner cycle number 3: +Max det_pot = 0.001203767 + +Inner cycle number 4: +Max det_pot = 0.001088841 + +Inner cycle number 5: +Max det_pot = 0.0009844166 + +Inner cycle number 6: +Max det_pot = 0.0008896197 + +Inner cycle number 7: +Max det_pot = 0.0008036337 + +Inner cycle number 8: +Max det_pot = 0.0007256985 + +Inner cycle number 9: +Max det_pot = 0.0006551084 + +Inner cycle number 10: +Max det_pot = 0.0005912108 + +Inner cycle number 11: +Max det_pot = 0.0005334034 + +Inner cycle number 12: +Max det_pot = 0.0004811324 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005392075 +1 -0.0004878478 +2 -0.0005126103 +3 -0.0004818929 +4 -0.0003011084 +5 -0.0002350764 +6 -9.795383e-05 +7 0.0002635005 +8 0.0004576866 +9 0.0007541729 +10 0.001450345 +11 0.001900988 +12 0.002504123 +13 0.003624163 +14 0.004411499 +15 0.005417575 +16 0.00706866 +17 0.008235145 +18 0.00965842 +19 0.01188308 +20 0.01316501 +21 0.01458196 +22 0.0168446 +23 0.01690107 +24 0.01655006 +25 0.01654632 +26 0.01136896 +27 0.004458892 +28 -0.003592354 +29 -0.02324961 +30 -0.0470117 +31 -0.07497052 +32 -0.1310071 +33 -0.1942961 +34 -0.2670309 +35 -0.4608351 +36 -0.7951474 +37 -0.547431 +38 -0.2819881 +39 -0.2069117 +40 -0.1318354 +41 -0.05939883 +42 -0.03637263 +43 -0.01334643 +44 -0.002165804 +45 0.001851006 +46 0.005867816 +47 0.00389239 +48 0.002630214 +49 0.001368038 +50 -0.0003890539 +51 -0.001948438 +52 -0.003507821 +53 -0.003268025 +54 -0.005140632 +55 -0.007013239 +56 -0.006572335 +57 -0.009666884 +58 -0.01276143 +59 -0.01218547 +Maximum potential change = 0.001075703 +Maximum charge distribution change = 0.0007335581 + +Current early stop count is: 0 + +Starting outer iteration number: 477 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999242 +2 3.997079 +3 0 +4 3.999665 +5 3.996499 +6 0 +7 4.000146 +8 3.995559 +9 0 +10 4.001446 +11 3.994066 +12 0 +13 4.001934 +14 3.992157 +15 0 +16 4.002465 +17 3.989674 +18 0 +19 4.00395 +20 3.985973 +21 0 +22 4.007029 +23 3.979804 +24 0 +25 4.010973 +26 3.968246 +27 0 +28 4.015725 +29 3.939946 +30 0 +31 4.017752 +32 3.830935 +33 0 +34 4.007806 +35 3.051725 +36 0 +37 33.18291 +38 14.59459 +39 28.75724 +40 0 +41 14.10696 +42 28.57786 +43 0 +44 13.8336 +45 28.44428 +46 0 +47 13.78302 +48 28.41284 +49 0 +50 13.80694 +51 28.41998 +52 0 +53 13.81749 +54 28.42112 +55 0 +56 13.83294 +57 28.43128 +58 0 +59 13.83866 +60 28.44858 + +Charge difference profile (A^-1): +1 -0.0003938141 +2 0.001719186 +3 0 +4 -0.0008077693 +5 0.002286349 +6 0 +7 -0.001297481 +8 0.003239567 +9 0 +10 -0.002588483 +11 0.004718594 +12 0 +13 -0.003085423 +14 0.006641503 +15 0 +16 -0.003607435 +17 0.009110382 +18 0 +19 -0.005101736 +20 0.01282601 +21 0 +22 -0.008171907 +23 0.01898045 +24 0 +25 -0.0121247 +26 0.03055217 +27 0 +28 -0.01686769 +29 0.05883895 +30 0 +31 -0.01890403 +32 0.1678636 +33 0 +34 -0.008948688 +35 0.9470603 +36 0 +37 -4.760339 +38 -0.77829 +39 -0.3318485 +40 0 +41 -0.2966152 +42 -0.155286 +43 0 +44 -0.01730204 +45 -0.01888887 +46 0 +47 0.0273287 +48 0.009726944 +49 0 +50 0.009365713 +51 0.005412307 +52 0 +53 -0.007141244 +54 0.0014545 +55 0 +56 -0.01663797 +57 -0.005893494 +58 0 +59 -0.02831051 +60 -0.0260059 + + +Inner cycle number 1: +Max det_pot = 0.006322733 + +Inner cycle number 2: +Max det_pot = 0.001328756 + +Inner cycle number 3: +Max det_pot = 0.001202486 + +Inner cycle number 4: +Max det_pot = 0.001087676 + +Inner cycle number 5: +Max det_pot = 0.0009833588 + +Inner cycle number 6: +Max det_pot = 0.0008886598 + +Inner cycle number 7: +Max det_pot = 0.0008027635 + +Inner cycle number 8: +Max det_pot = 0.00072491 + +Inner cycle number 9: +Max det_pot = 0.0006543945 + +Inner cycle number 10: +Max det_pot = 0.0005905647 + +Inner cycle number 11: +Max det_pot = 0.0005328191 + +Inner cycle number 12: +Max det_pot = 0.0004806042 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005355485 +1 -0.0004838778 +2 -0.0005087639 +3 -0.0004778927 +4 -0.0002963641 +5 -0.000230148 +6 -9.254591e-05 +7 0.0002700479 +8 0.0004647691 +9 0.0007620852 +10 0.001459827 +11 0.001911525 +12 0.002515925 +13 0.003638013 +14 0.00442656 +15 0.005433739 +16 0.007086493 +17 0.008252687 +18 0.009674688 +19 0.01189778 +20 0.01317383 +21 0.01458217 +22 0.01683407 +23 0.01687184 +24 0.01649697 +25 0.01646486 +26 0.01124689 +27 0.004289317 +28 -0.003815241 +29 -0.0235399 +30 -0.04737511 +31 -0.07541087 +32 -0.1315356 +33 -0.1949128 +34 -0.2677322 +35 -0.4616339 +36 -0.7961144 +37 -0.5482303 +38 -0.2826411 +39 -0.2074175 +40 -0.1321938 +41 -0.05960777 +42 -0.03651692 +43 -0.01342606 +44 -0.002194138 +45 0.00183799 +46 0.005870119 +47 0.003899683 +48 0.002638136 +49 0.001376589 +50 -0.0003854562 +51 -0.001946378 +52 -0.003507301 +53 -0.003272299 +54 -0.005146822 +55 -0.007021344 +56 -0.006584275 +57 -0.009680403 +58 -0.01277653 +59 -0.01220315 +Maximum potential change = 0.001074548 +Maximum charge distribution change = 0.0007328103 + +Current early stop count is: 0 + +Starting outer iteration number: 478 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999245 +2 3.997085 +3 0 +4 3.999668 +5 3.996509 +6 0 +7 4.000149 +8 3.995575 +9 0 +10 4.00145 +11 3.994081 +12 0 +13 4.00194 +14 3.992175 +15 0 +16 4.002474 +17 3.989701 +18 0 +19 4.003965 +20 3.986008 +21 0 +22 4.007049 +23 3.97984 +24 0 +25 4.010997 +26 3.968288 +27 0 +28 4.015747 +29 3.939983 +30 0 +31 4.017764 +32 3.830943 +33 0 +34 4.007802 +35 3.051618 +36 0 +37 33.18246 +38 14.59394 +39 28.75713 +40 0 +41 14.10714 +42 28.57802 +43 0 +44 13.83371 +45 28.44436 +46 0 +47 13.78302 +48 28.41286 +49 0 +50 13.8069 +51 28.41997 +52 0 +53 13.81746 +54 28.42111 +55 0 +56 13.83292 +57 28.43127 +58 0 +59 13.83864 +60 28.44856 + +Charge difference profile (A^-1): +1 -0.0003962946 +2 0.001713306 +3 0 +4 -0.0008104827 +5 0.002275731 +6 0 +7 -0.001300821 +8 0.00322403 +9 0 +10 -0.002592825 +11 0.004704282 +12 0 +13 -0.003091752 +14 0.006623706 +15 0 +16 -0.003617138 +17 0.009083732 +18 0 +19 -0.005116303 +20 0.01279053 +21 0 +22 -0.008192103 +23 0.0189448 +24 0 +25 -0.01214892 +26 0.03051023 +27 0 +28 -0.01689017 +29 0.05880182 +30 0 +31 -0.01891562 +32 0.167856 +33 0 +34 -0.008944418 +35 0.947167 +36 0 +37 -4.759892 +38 -0.777634 +39 -0.3317403 +40 0 +41 -0.2967904 +42 -0.1554491 +43 0 +44 -0.01741292 +45 -0.01896744 +46 0 +47 0.02732355 +48 0.009714004 +49 0 +50 0.009396499 +51 0.005423094 +52 0 +53 -0.007115064 +54 0.001464589 +55 0 +56 -0.01661735 +57 -0.005883569 +58 0 +59 -0.02829201 +60 -0.02599413 + + +Inner cycle number 1: +Max det_pot = 0.006320406 + +Inner cycle number 2: +Max det_pot = 0.001327356 + +Inner cycle number 3: +Max det_pot = 0.001201212 + +Inner cycle number 4: +Max det_pot = 0.001086518 + +Inner cycle number 5: +Max det_pot = 0.0009823067 + +Inner cycle number 6: +Max det_pot = 0.0008877052 + +Inner cycle number 7: +Max det_pot = 0.0008018979 + +Inner cycle number 8: +Max det_pot = 0.0007241258 + +Inner cycle number 9: +Max det_pot = 0.0006536844 + +Inner cycle number 10: +Max det_pot = 0.0005899222 + +Inner cycle number 11: +Max det_pot = 0.000532238 + +Inner cycle number 12: +Max det_pot = 0.0004800788 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005318777 +1 -0.0004799473 +2 -0.0005049043 +3 -0.000473881 +4 -0.0002916828 +5 -0.0002252076 +6 -8.712789e-05 +7 0.0002765113 +8 0.0004718616 +9 0.000770007 +10 0.001469234 +11 0.001922067 +12 0.002527726 +13 0.003651761 +14 0.004441602 +15 0.005449866 +16 0.007104143 +17 0.008270146 +18 0.009690835 +19 0.01191216 +20 0.01318245 +21 0.01458213 +22 0.0168231 +23 0.01684224 +24 0.01644345 +25 0.01638275 +26 0.01112432 +27 0.004119242 +28 -0.004038835 +29 -0.02383062 +30 -0.04773885 +31 -0.07585171 +32 -0.1320642 +33 -0.1955294 +34 -0.2684332 +35 -0.4624322 +36 -0.7970803 +37 -0.5490289 +38 -0.2832941 +39 -0.2079233 +40 -0.1325525 +41 -0.05981702 +42 -0.03666145 +43 -0.01350589 +44 -0.002222604 +45 0.001824879 +46 0.005872363 +47 0.003906958 +48 0.002646053 +49 0.001385148 +50 -0.000381844 +51 -0.001944305 +52 -0.003506766 +53 -0.003276561 +54 -0.005152998 +55 -0.007029435 +56 -0.006596203 +57 -0.009693907 +58 -0.01279161 +59 -0.01222081 +Maximum potential change = 0.0010734 +Maximum charge distribution change = 0.0007288611 + +Current early stop count is: 0 + +Starting outer iteration number: 479 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999247 +2 3.997097 +3 0 +4 3.999671 +5 3.996528 +6 0 +7 4.000153 +8 3.9956 +9 0 +10 4.001455 +11 3.994104 +12 0 +13 4.001947 +14 3.992203 +15 0 +16 4.002484 +17 3.989741 +18 0 +19 4.00398 +20 3.986059 +21 0 +22 4.00707 +23 3.97989 +24 0 +25 4.011022 +26 3.968347 +27 0 +28 4.01577 +29 3.940041 +30 0 +31 4.017776 +32 3.830975 +33 0 +34 4.007798 +35 3.051532 +36 0 +37 33.18202 +38 14.59328 +39 28.75702 +40 0 +41 14.10731 +42 28.57818 +43 0 +44 13.83383 +45 28.44444 +46 0 +47 13.78303 +48 28.41287 +49 0 +50 13.80688 +51 28.41996 +52 0 +53 13.81744 +54 28.42109 +55 0 +56 13.8329 +57 28.43126 +58 0 +59 13.83862 +60 28.44855 + +Charge difference profile (A^-1): +1 -0.000398978 +2 0.001701548 +3 0 +4 -0.0008134421 +5 0.002257109 +6 0 +7 -0.001304441 +8 0.003198673 +9 0 +10 -0.002597434 +11 0.004681217 +12 0 +13 -0.003098369 +14 0.006596028 +15 0 +16 -0.003627191 +17 0.009044123 +18 0 +19 -0.005131245 +20 0.01273991 +21 0 +22 -0.008212642 +23 0.01889527 +24 0 +25 -0.01217348 +26 0.03045141 +27 0 +28 -0.01691309 +29 0.05874362 +30 0 +31 -0.01892769 +32 0.1678239 +33 0 +34 -0.00894063 +35 0.9472524 +36 0 +37 -4.759448 +38 -0.7769808 +39 -0.3316331 +40 0 +41 -0.2969647 +42 -0.1556123 +43 0 +44 -0.01752749 +45 -0.01904837 +46 0 +47 0.02731622 +48 0.00970062 +49 0 +50 0.009425288 +51 0.005432471 +52 0 +53 -0.007089048 +54 0.001475387 +55 0 +56 -0.01659399 +57 -0.005872634 +58 0 +59 -0.02827321 +60 -0.02598182 + + +Inner cycle number 1: +Max det_pot = 0.006318333 + +Inner cycle number 2: +Max det_pot = 0.00132596 + +Inner cycle number 3: +Max det_pot = 0.001199942 + +Inner cycle number 4: +Max det_pot = 0.001085364 + +Inner cycle number 5: +Max det_pot = 0.0009812585 + +Inner cycle number 6: +Max det_pot = 0.0008867541 + +Inner cycle number 7: +Max det_pot = 0.0008010356 + +Inner cycle number 8: +Max det_pot = 0.0007233445 + +Inner cycle number 9: +Max det_pot = 0.000652977 + +Inner cycle number 10: +Max det_pot = 0.000589282 + +Inner cycle number 11: +Max det_pot = 0.000531659 + +Inner cycle number 12: +Max det_pot = 0.0004795555 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005282035 +1 -0.000476073 +2 -0.0005010367 +3 -0.0004698646 +4 -0.0002870863 +5 -0.0002202622 +6 -8.170839e-05 +7 0.0002828641 +8 0.0004789559 +9 0.00077793 +10 0.001478541 +11 0.001932606 +12 0.002539516 +13 0.003665379 +14 0.004456616 +15 0.005465944 +16 0.007121576 +17 0.008287509 +18 0.00970685 +19 0.01192619 +20 0.01319084 +21 0.01458181 +22 0.01681163 +23 0.01681225 +24 0.01638949 +25 0.01629994 +26 0.01100123 +27 0.003948649 +28 -0.004263189 +29 -0.02412177 +30 -0.04810293 +31 -0.07629308 +32 -0.1325928 +33 -0.1961457 +34 -0.2691342 +35 -0.46323 +36 -0.7980452 +37 -0.5498269 +38 -0.283947 +39 -0.2084292 +40 -0.1329113 +41 -0.06002656 +42 -0.03680624 +43 -0.01358592 +44 -0.002251205 +45 0.001811671 +46 0.005874548 +47 0.003914214 +48 0.002653964 +49 0.001393714 +50 -0.0003782183 +51 -0.001942217 +52 -0.003506216 +53 -0.003280809 +54 -0.005159158 +55 -0.007037507 +56 -0.00660812 +57 -0.009707397 +58 -0.01280667 +59 -0.01223846 +Maximum potential change = 0.001072255 +Maximum charge distribution change = 0.0007258233 + +Current early stop count is: 0 + +Starting outer iteration number: 480 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99925 +2 3.997079 +3 0 +4 3.999673 +5 3.996503 +6 0 +7 4.000156 +8 3.99557 +9 0 +10 4.001459 +11 3.994078 +12 0 +13 4.001953 +14 3.992175 +15 0 +16 4.002494 +17 3.989706 +18 0 +19 4.003994 +20 3.98602 +21 0 +22 4.00709 +23 3.979856 +24 0 +25 4.011045 +26 3.968302 +27 0 +28 4.015792 +29 3.939971 +30 0 +31 4.017786 +32 3.830855 +33 0 +34 4.007793 +35 3.051318 +36 0 +37 33.18155 +38 14.59261 +39 28.75691 +40 0 +41 14.10748 +42 28.57835 +43 0 +44 13.83394 +45 28.44452 +46 0 +47 13.78304 +48 28.41288 +49 0 +50 13.80685 +51 28.41995 +52 0 +53 13.81741 +54 28.42108 +55 0 +56 13.83288 +57 28.43125 +58 0 +59 13.8386 +60 28.44854 + +Charge difference profile (A^-1): +1 -0.0004013984 +2 0.001719696 +3 0 +4 -0.0008160018 +5 0.002281595 +6 0 +7 -0.001307526 +8 0.00322828 +9 0 +10 -0.002601643 +11 0.004706979 +12 0 +13 -0.003104499 +14 0.006623923 +15 0 +16 -0.003636461 +17 0.009078993 +18 0 +19 -0.005145295 +20 0.01277879 +21 0 +22 -0.008232399 +23 0.01892839 +24 0 +25 -0.01219709 +26 0.03049644 +27 0 +28 -0.01693441 +29 0.0588142 +30 0 +31 -0.01893794 +32 0.1679439 +33 0 +34 -0.008935528 +35 0.9474666 +36 0 +37 -4.758977 +38 -0.7763108 +39 -0.3315181 +40 0 +41 -0.2971375 +42 -0.1557753 +43 0 +44 -0.01764332 +45 -0.01912987 +46 0 +47 0.02730851 +48 0.009686011 +49 0 +50 0.009446491 +51 0.005437929 +52 0 +53 -0.007064618 +54 0.001485536 +55 0 +56 -0.01657625 +57 -0.00586503 +58 0 +59 -0.02825548 +60 -0.02596894 + + +Inner cycle number 1: +Max det_pot = 0.006315864 + +Inner cycle number 2: +Max det_pot = 0.001324549 + +Inner cycle number 3: +Max det_pot = 0.001198658 + +Inner cycle number 4: +Max det_pot = 0.001084196 + +Inner cycle number 5: +Max det_pot = 0.0009801984 + +Inner cycle number 6: +Max det_pot = 0.0008857921 + +Inner cycle number 7: +Max det_pot = 0.0008001634 + +Inner cycle number 8: +Max det_pot = 0.0007225543 + +Inner cycle number 9: +Max det_pot = 0.0006522615 + +Inner cycle number 10: +Max det_pot = 0.0005886346 + +Inner cycle number 11: +Max det_pot = 0.0005310734 + +Inner cycle number 12: +Max det_pot = 0.0004790261 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005245107 +1 -0.000472126 +2 -0.0004971523 +3 -0.0004658306 +4 -0.0002823897 +5 -0.0002152992 +6 -7.627053e-05 +7 0.0002893418 +8 0.0004860675 +9 0.0007858692 +10 0.001487957 +11 0.001943156 +12 0.002551314 +13 0.003679105 +14 0.004471618 +15 0.005481997 +16 0.00713911 +17 0.0083048 +18 0.009722759 +19 0.01194025 +20 0.01319904 +21 0.01458124 +22 0.01680002 +23 0.0167819 +24 0.01633512 +25 0.01621689 +26 0.01087767 +27 0.003777583 +28 -0.004487746 +29 -0.02441332 +30 -0.0484673 +31 -0.07673432 +32 -0.1331214 +33 -0.1967618 +34 -0.2698345 +35 -0.464027 +36 -0.7990091 +37 -0.5506243 +38 -0.2845999 +39 -0.2089351 +40 -0.1332703 +41 -0.0602364 +42 -0.03695128 +43 -0.01366615 +44 -0.002279939 +45 0.001798366 +46 0.005876671 +47 0.003921452 +48 0.002661864 +49 0.001402275 +50 -0.0003745815 +51 -0.001940118 +52 -0.003505654 +53 -0.003285044 +54 -0.005165307 +55 -0.007045569 +56 -0.006620027 +57 -0.009720875 +58 -0.01282172 +59 -0.01225608 +Maximum potential change = 0.001071098 +Maximum charge distribution change = 0.0007443922 + +Current early stop count is: 0 + +Starting outer iteration number: 481 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999252 +2 3.997057 +3 0 +4 3.999675 +5 3.996473 +6 0 +7 4.000159 +8 3.995533 +9 0 +10 4.001463 +11 3.994045 +12 0 +13 4.001959 +14 3.992139 +15 0 +16 4.002503 +17 3.98966 +18 0 +19 4.004007 +20 3.985968 +21 0 +22 4.007109 +23 3.979812 +24 0 +25 4.011069 +26 3.968242 +27 0 +28 4.015812 +29 3.939881 +30 0 +31 4.017796 +32 3.830712 +33 0 +34 4.007787 +35 3.051085 +36 0 +37 33.18107 +38 14.59194 +39 28.75679 +40 0 +41 14.10766 +42 28.57851 +43 0 +44 13.83406 +45 28.4446 +46 0 +47 13.78304 +48 28.4129 +49 0 +50 13.80683 +51 28.41994 +52 0 +53 13.81739 +54 28.42108 +55 0 +56 13.83286 +57 28.43125 +58 0 +59 13.83859 +60 28.44853 + +Charge difference profile (A^-1): +1 -0.0004036362 +2 0.001741728 +3 0 +4 -0.0008183448 +5 0.002311896 +6 0 +7 -0.001310364 +8 0.003265498 +9 0 +10 -0.002605621 +11 0.004739415 +12 0 +13 -0.003110383 +14 0.006659496 +15 0 +16 -0.003645432 +17 0.009124446 +18 0 +19 -0.00515901 +20 0.0128305 +21 0 +22 -0.008251813 +23 0.01897331 +24 0 +25 -0.01222029 +26 0.03055652 +27 0 +28 -0.01695519 +29 0.05890392 +30 0 +31 -0.01894761 +32 0.1680868 +33 0 +34 -0.008929964 +35 0.9476995 +36 0 +37 -4.7585 +38 -0.7756344 +39 -0.3314 +40 0 +41 -0.2973093 +42 -0.1559375 +43 0 +44 -0.01775523 +45 -0.01920898 +46 0 +47 0.02730288 +48 0.009671716 +49 0 +50 0.009469655 +51 0.005444825 +52 0 +53 -0.00703993 +54 0.001494942 +55 0 +56 -0.01656153 +57 -0.005858574 +58 0 +59 -0.02823817 +60 -0.02595668 + + +Inner cycle number 1: +Max det_pot = 0.006313176 + +Inner cycle number 2: +Max det_pot = 0.001323135 + +Inner cycle number 3: +Max det_pot = 0.001197371 + +Inner cycle number 4: +Max det_pot = 0.001083027 + +Inner cycle number 5: +Max det_pot = 0.0009791364 + +Inner cycle number 6: +Max det_pot = 0.0008848285 + +Inner cycle number 7: +Max det_pot = 0.0007992897 + +Inner cycle number 8: +Max det_pot = 0.0007217627 + +Inner cycle number 9: +Max det_pot = 0.0006515448 + +Inner cycle number 10: +Max det_pot = 0.0005879861 + +Inner cycle number 11: +Max det_pot = 0.0005304869 + +Inner cycle number 12: +Max det_pot = 0.0004784959 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005207931 +1 -0.0004681061 +2 -0.0004932473 +3 -0.0004617736 +4 -0.0002775921 +5 -0.0002103133 +6 -7.08074e-05 +7 0.0002959462 +8 0.0004932032 +9 0.0007938308 +10 0.001497484 +11 0.001953724 +12 0.002563125 +13 0.003692942 +14 0.004486615 +15 0.005498033 +16 0.007156747 +17 0.008322026 +18 0.009738572 +19 0.01195435 +20 0.01320706 +21 0.01458043 +22 0.01678827 +23 0.01675121 +24 0.01628036 +25 0.01613359 +26 0.01075365 +27 0.00360606 +28 -0.004712496 +29 -0.02470525 +30 -0.04883195 +31 -0.07717542 +32 -0.13365 +33 -0.1973776 +34 -0.2705339 +35 -0.4648231 +36 -0.7999719 +37 -0.5514211 +38 -0.2852527 +39 -0.2094411 +40 -0.1336295 +41 -0.06044654 +42 -0.03709656 +43 -0.01374658 +44 -0.002308807 +45 0.001784965 +46 0.005878737 +47 0.00392867 +48 0.002669753 +49 0.001410837 +50 -0.0003709325 +51 -0.001938006 +52 -0.003505079 +53 -0.003289268 +54 -0.005171445 +55 -0.007053623 +56 -0.006631925 +57 -0.00973434 +58 -0.01283675 +59 -0.01227368 +Maximum potential change = 0.001069939 +Maximum charge distribution change = 0.0007516072 + +Current early stop count is: 0 + +Starting outer iteration number: 482 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999254 +2 3.997045 +3 0 +4 3.999678 +5 3.996457 +6 0 +7 4.000162 +8 3.995514 +9 0 +10 4.001467 +11 3.994029 +12 0 +13 4.001965 +14 3.992122 +15 0 +16 4.002512 +17 3.989639 +18 0 +19 4.004021 +20 3.985945 +21 0 +22 4.007128 +23 3.979793 +24 0 +25 4.011092 +26 3.968214 +27 0 +28 4.015833 +29 3.939831 +30 0 +31 4.017806 +32 3.830616 +33 0 +34 4.007782 +35 3.050893 +36 0 +37 33.1806 +38 14.59126 +39 28.75667 +40 0 +41 14.10783 +42 28.57867 +43 0 +44 13.83417 +45 28.44468 +46 0 +47 13.78305 +48 28.41291 +49 0 +50 13.80681 +51 28.41994 +52 0 +53 13.81736 +54 28.42107 +55 0 +56 13.83285 +57 28.43124 +58 0 +59 13.83857 +60 28.44851 + +Charge difference profile (A^-1): +1 -0.000405929 +2 0.001753546 +3 0 +4 -0.0008207754 +5 0.002327898 +6 0 +7 -0.001313325 +8 0.003284848 +9 0 +10 -0.002609677 +11 0.004755881 +12 0 +13 -0.003116372 +14 0.006677009 +15 0 +16 -0.003654591 +17 0.009146104 +18 0 +19 -0.005172929 +20 0.01285395 +21 0 +22 -0.008271365 +23 0.0189921 +24 0 +25 -0.01224363 +26 0.03058425 +27 0 +28 -0.01697626 +29 0.05895395 +30 0 +31 -0.01895762 +32 0.168183 +33 0 +34 -0.008924667 +35 0.9478922 +36 0 +37 -4.758028 +38 -0.7749596 +39 -0.3312825 +40 0 +41 -0.2974803 +42 -0.1560991 +43 0 +44 -0.01786596 +45 -0.01928751 +46 0 +47 0.02729764 +48 0.00965778 +49 0 +50 0.009495447 +51 0.005453162 +52 0 +53 -0.007014661 +54 0.001504433 +55 0 +56 -0.01654552 +57 -0.00585123 +58 0 +59 -0.02822057 +60 -0.02594471 + + +Inner cycle number 1: +Max det_pot = 0.006310511 + +Inner cycle number 2: +Max det_pot = 0.001321727 + +Inner cycle number 3: +Max det_pot = 0.00119609 + +Inner cycle number 4: +Max det_pot = 0.001081862 + +Inner cycle number 5: +Max det_pot = 0.0009780787 + +Inner cycle number 6: +Max det_pot = 0.0008838688 + +Inner cycle number 7: +Max det_pot = 0.0007984196 + +Inner cycle number 8: +Max det_pot = 0.0007209744 + +Inner cycle number 9: +Max det_pot = 0.0006508311 + +Inner cycle number 10: +Max det_pot = 0.0005873402 + +Inner cycle number 11: +Max det_pot = 0.0005299027 + +Inner cycle number 12: +Max det_pot = 0.0004779678 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005170534 +1 -0.0004640599 +2 -0.0004893231 +3 -0.0004576956 +4 -0.0002727594 +5 -0.0002053059 +6 -6.532139e-05 +7 0.0003025945 +8 0.0005003612 +9 0.0008018131 +10 0.001507048 +11 0.001964307 +12 0.002574948 +13 0.003706804 +14 0.004501606 +15 0.005514049 +16 0.007174379 +17 0.008339185 +18 0.009754287 +19 0.01196835 +20 0.01321488 +21 0.01457939 +22 0.01677627 +23 0.01672016 +24 0.01622519 +25 0.0160499 +26 0.01062916 +27 0.003434077 +28 -0.004937624 +29 -0.02499757 +30 -0.04919688 +31 -0.0776166 +32 -0.1341786 +33 -0.1979932 +34 -0.2712327 +35 -0.4656184 +36 -0.8009337 +37 -0.5522172 +38 -0.2859054 +39 -0.2099471 +40 -0.1339889 +41 -0.06065697 +42 -0.03724209 +43 -0.01382721 +44 -0.002337806 +45 0.001771469 +46 0.005880745 +47 0.003935869 +48 0.002677635 +49 0.001419401 +50 -0.0003672704 +51 -0.001935881 +52 -0.003504491 +53 -0.003293478 +54 -0.005177573 +55 -0.007061668 +56 -0.006643814 +57 -0.009747792 +58 -0.01285177 +59 -0.01229127 +Maximum potential change = 0.001068784 +Maximum charge distribution change = 0.0007497213 + +Current early stop count is: 0 + +Starting outer iteration number: 483 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999257 +2 3.99704 +3 0 +4 3.99968 +5 3.99645 +6 0 +7 4.000165 +8 3.995506 +9 0 +10 4.001471 +11 3.994023 +12 0 +13 4.001971 +14 3.992116 +15 0 +16 4.002521 +17 3.989632 +18 0 +19 4.004035 +20 3.985939 +21 0 +22 4.007148 +23 3.97979 +24 0 +25 4.011115 +26 3.968207 +27 0 +28 4.015855 +29 3.939806 +30 0 +31 4.017816 +32 3.830548 +33 0 +34 4.007777 +35 3.050725 +36 0 +37 33.18013 +38 14.59059 +39 28.75655 +40 0 +41 14.108 +42 28.57883 +43 0 +44 13.83428 +45 28.44475 +46 0 +47 13.78306 +48 28.41293 +49 0 +50 13.80678 +51 28.41993 +52 0 +53 13.81734 +54 28.42106 +55 0 +56 13.83283 +57 28.43123 +58 0 +59 13.83855 +60 28.4485 + +Charge difference profile (A^-1): +1 -0.0004082928 +2 0.00175869 +3 0 +4 -0.000823303 +5 0.002334681 +6 0 +7 -0.001316407 +8 0.003292789 +9 0 +10 -0.002613827 +11 0.004762144 +12 0 +13 -0.003122475 +14 0.006683006 +15 0 +16 -0.003663918 +17 0.00915267 +18 0 +19 -0.005187026 +20 0.01285959 +21 0 +22 -0.008291048 +23 0.01899447 +24 0 +25 -0.0122671 +26 0.03059183 +27 0 +28 -0.01699754 +29 0.05897921 +30 0 +31 -0.01896788 +32 0.1682503 +33 0 +34 -0.008919594 +35 0.9480598 +36 0 +37 -4.757558 +38 -0.7742856 +39 -0.331165 +40 0 +41 -0.2976504 +42 -0.1562602 +43 0 +44 -0.01797664 +45 -0.0193661 +46 0 +47 0.02729224 +48 0.009643921 +49 0 +50 0.009522081 +51 0.005461896 +52 0 +53 -0.006989205 +54 0.001514074 +55 0 +56 -0.01652843 +57 -0.005843289 +58 0 +59 -0.02820274 +60 -0.02593278 + + +Inner cycle number 1: +Max det_pot = 0.006307908 + +Inner cycle number 2: +Max det_pot = 0.001320323 + +Inner cycle number 3: +Max det_pot = 0.001194813 + +Inner cycle number 4: +Max det_pot = 0.001080701 + +Inner cycle number 5: +Max det_pot = 0.0009770242 + +Inner cycle number 6: +Max det_pot = 0.000882912 + +Inner cycle number 7: +Max det_pot = 0.0007975521 + +Inner cycle number 8: +Max det_pot = 0.0007201885 + +Inner cycle number 9: +Max det_pot = 0.0006501195 + +Inner cycle number 10: +Max det_pot = 0.0005866963 + +Inner cycle number 11: +Max det_pot = 0.0005293204 + +Inner cycle number 12: +Max det_pot = 0.0004774414 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005132951 +1 -0.0004600109 +2 -0.0004853813 +3 -0.000453599 +4 -0.0002679241 +5 -0.0002002792 +6 -5.981543e-05 +7 0.0003092463 +8 0.000507539 +9 0.0008098134 +10 0.001516612 +11 0.001974903 +12 0.002586779 +13 0.003720651 +14 0.004516588 +15 0.005530041 +16 0.007191949 +17 0.008356275 +18 0.009769899 +19 0.01198219 +20 0.01322252 +21 0.0145781 +22 0.01676395 +23 0.01668876 +24 0.01616963 +25 0.01596575 +26 0.01050421 +27 0.003261629 +28 -0.005163218 +29 -0.02529027 +30 -0.04956208 +31 -0.07805796 +32 -0.1347072 +33 -0.1986086 +34 -0.2719311 +35 -0.4664131 +36 -0.8018945 +37 -0.5530127 +38 -0.286558 +39 -0.2104532 +40 -0.1343484 +41 -0.0608677 +42 -0.03738787 +43 -0.01390803 +44 -0.002366939 +45 0.001757878 +46 0.005882695 +47 0.003943049 +48 0.002685509 +49 0.001427969 +50 -0.0003635953 +51 -0.001933742 +52 -0.003503889 +53 -0.003297677 +54 -0.005183689 +55 -0.007069702 +56 -0.006655692 +57 -0.009761232 +58 -0.01286677 +59 -0.01230883 +Maximum potential change = 0.001067632 +Maximum charge distribution change = 0.0007489052 + +Current early stop count is: 0 + +Starting outer iteration number: 484 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999259 +2 3.997039 +3 0 +4 3.999683 +5 3.996449 +6 0 +7 4.000168 +8 3.995505 +9 0 +10 4.001475 +11 3.994023 +12 0 +13 4.001977 +14 3.992116 +15 0 +16 4.002531 +17 3.989635 +18 0 +19 4.00405 +20 3.985944 +21 0 +22 4.007168 +23 3.979797 +24 0 +25 4.011139 +26 3.968211 +27 0 +28 4.015876 +29 3.939794 +30 0 +31 4.017827 +32 3.830497 +33 0 +34 4.007772 +35 3.050572 +36 0 +37 33.17966 +38 14.58991 +39 28.75644 +40 0 +41 14.10817 +42 28.57899 +43 0 +44 13.83439 +45 28.44483 +46 0 +47 13.78306 +48 28.41294 +49 0 +50 13.80675 +51 28.41992 +52 0 +53 13.81731 +54 28.42105 +55 0 +56 13.83281 +57 28.43122 +58 0 +59 13.83853 +60 28.44849 + +Charge difference profile (A^-1): +1 -0.0004107187 +2 0.001759688 +3 0 +4 -0.0008259144 +5 0.002335879 +6 0 +7 -0.00131959 +8 0.003293945 +9 0 +10 -0.002618066 +11 0.004762337 +12 0 +13 -0.003128681 +14 0.006682175 +15 0 +16 -0.003673382 +17 0.009150373 +18 0 +19 -0.005201267 +20 0.01285495 +21 0 +22 -0.008310839 +23 0.01898738 +24 0 +25 -0.01229066 +26 0.030588 +27 0 +28 -0.01701895 +29 0.05899038 +30 0 +31 -0.01897831 +32 0.1683012 +33 0 +34 -0.008914692 +35 0.948213 +36 0 +37 -4.757089 +38 -0.7736115 +39 -0.3310474 +40 0 +41 -0.2978196 +42 -0.156421 +43 0 +44 -0.01808743 +45 -0.01944483 +46 0 +47 0.02728666 +48 0.009630044 +49 0 +50 0.009548902 +51 0.00547068 +52 0 +53 -0.006963737 +54 0.001523792 +55 0 +56 -0.01651086 +57 -0.005835109 +58 0 +59 -0.02818481 +60 -0.02592081 + + +Inner cycle number 1: +Max det_pot = 0.00630538 + +Inner cycle number 2: +Max det_pot = 0.001318923 + +Inner cycle number 3: +Max det_pot = 0.001193538 + +Inner cycle number 4: +Max det_pot = 0.001079543 + +Inner cycle number 5: +Max det_pot = 0.0009759723 + +Inner cycle number 6: +Max det_pot = 0.0008819575 + +Inner cycle number 7: +Max det_pot = 0.0007966868 + +Inner cycle number 8: +Max det_pot = 0.0007194045 + +Inner cycle number 9: +Max det_pot = 0.0006494096 + +Inner cycle number 10: +Max det_pot = 0.0005860539 + +Inner cycle number 11: +Max det_pot = 0.0005287395 + +Inner cycle number 12: +Max det_pot = 0.0004769163 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005095221 +1 -0.0004559723 +2 -0.0004814242 +3 -0.0004494869 +4 -0.0002631043 +5 -0.0001952362 +6 -5.42928e-05 +7 0.0003158794 +8 0.0005147332 +9 0.0008178286 +10 0.001526157 +11 0.00198551 +12 0.002598615 +13 0.003734461 +14 0.004531556 +15 0.005546006 +16 0.007209429 +17 0.008373289 +18 0.009785403 +19 0.01199584 +20 0.01322997 +21 0.01457657 +22 0.01675128 +23 0.01665701 +24 0.01611365 +25 0.0158811 +26 0.01037879 +27 0.003088713 +28 -0.005389323 +29 -0.02558335 +30 -0.04992758 +31 -0.07849956 +32 -0.1352357 +33 -0.1992237 +34 -0.2726292 +35 -0.4672072 +36 -0.8028542 +37 -0.5538076 +38 -0.2872105 +39 -0.2109593 +40 -0.1347082 +41 -0.06107872 +42 -0.03753389 +43 -0.01398905 +44 -0.002396204 +45 0.001744191 +46 0.005884586 +47 0.003950211 +48 0.002693376 +49 0.001436541 +50 -0.0003599069 +51 -0.00193159 +52 -0.003503273 +53 -0.003301862 +54 -0.005189794 +55 -0.007077725 +56 -0.006667559 +57 -0.009774658 +58 -0.01288176 +59 -0.01232638 +Maximum potential change = 0.001066484 +Maximum charge distribution change = 0.0007490377 + +Current early stop count is: 0 + +Starting outer iteration number: 485 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999262 +2 3.997041 +3 0 +4 3.999686 +5 3.996452 +6 0 +7 4.000171 +8 3.995509 +9 0 +10 4.00148 +11 3.994027 +12 0 +13 4.001983 +14 3.992122 +15 0 +16 4.00254 +17 3.989643 +18 0 +19 4.004064 +20 3.985956 +21 0 +22 4.007188 +23 3.979812 +24 0 +25 4.011163 +26 3.968223 +27 0 +28 4.015898 +29 3.939794 +30 0 +31 4.017837 +32 3.830458 +33 0 +34 4.007767 +35 3.050429 +36 0 +37 33.17919 +38 14.58924 +39 28.75632 +40 0 +41 14.10834 +42 28.57915 +43 0 +44 13.8345 +45 28.44491 +46 0 +47 13.78307 +48 28.41295 +49 0 +50 13.80673 +51 28.41991 +52 0 +53 13.81729 +54 28.42104 +55 0 +56 13.83279 +57 28.43122 +58 0 +59 13.83851 +60 28.44848 + +Charge difference profile (A^-1): +1 -0.0004132066 +2 0.001757389 +3 0 +4 -0.00082861 +5 0.002332744 +6 0 +7 -0.001322873 +8 0.003289937 +9 0 +10 -0.002622395 +11 0.004757905 +12 0 +13 -0.003134989 +14 0.006676159 +15 0 +16 -0.003682976 +17 0.009141423 +18 0 +19 -0.005215645 +20 0.0128427 +21 0 +22 -0.008330738 +23 0.01897334 +24 0 +25 -0.01231432 +26 0.03057596 +27 0 +28 -0.01704048 +29 0.05899136 +30 0 +31 -0.01898888 +32 0.1683405 +33 0 +34 -0.008909954 +35 0.9483559 +36 0 +37 -4.756621 +38 -0.7729369 +39 -0.3309293 +40 0 +41 -0.2979879 +42 -0.1565814 +43 0 +44 -0.01819835 +45 -0.01952368 +46 0 +47 0.02728089 +48 0.009616118 +49 0 +50 0.009575731 +51 0.005479434 +52 0 +53 -0.006938293 +54 0.001533552 +55 0 +56 -0.01649309 +57 -0.005826846 +58 0 +59 -0.02816686 +60 -0.02590881 + + +Inner cycle number 1: +Max det_pot = 0.006302941 + +Inner cycle number 2: +Max det_pot = 0.001317525 + +Inner cycle number 3: +Max det_pot = 0.001192267 + +Inner cycle number 4: +Max det_pot = 0.001078387 + +Inner cycle number 5: +Max det_pot = 0.0009749226 + +Inner cycle number 6: +Max det_pot = 0.0008810051 + +Inner cycle number 7: +Max det_pot = 0.0007958233 + +Inner cycle number 8: +Max det_pot = 0.0007186222 + +Inner cycle number 9: +Max det_pot = 0.0006487013 + +Inner cycle number 10: +Max det_pot = 0.000585413 + +Inner cycle number 11: +Max det_pot = 0.0005281598 + +Inner cycle number 12: +Max det_pot = 0.0004763923 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005057389 +1 -0.0004519543 +2 -0.0004774544 +3 -0.0004453623 +4 -0.0002583134 +5 -0.00019018 +6 -4.875727e-05 +7 0.0003224779 +8 0.0005219401 +9 0.0008258553 +10 0.001535669 +11 0.001996123 +12 0.002610453 +13 0.003748217 +14 0.004546507 +15 0.005561937 +16 0.007226798 +17 0.008390224 +18 0.009800793 +19 0.01200927 +20 0.01323721 +21 0.01457478 +22 0.01673824 +23 0.01662489 +24 0.01605727 +25 0.01579593 +26 0.01025289 +27 0.002915322 +28 -0.005615968 +29 -0.02587682 +30 -0.05029337 +31 -0.07894142 +32 -0.1357642 +33 -0.1998385 +34 -0.2733269 +35 -0.4680006 +36 -0.8038129 +37 -0.5546018 +38 -0.287863 +39 -0.2114655 +40 -0.1350681 +41 -0.06129004 +42 -0.03768015 +43 -0.01407027 +44 -0.002425603 +45 0.001730409 +46 0.00588642 +47 0.003957353 +48 0.002701235 +49 0.001445116 +50 -0.0003562055 +51 -0.001929424 +52 -0.003502643 +53 -0.003306035 +54 -0.005195886 +55 -0.007085737 +56 -0.006679417 +57 -0.009788071 +58 -0.01289672 +59 -0.0123439 +Maximum potential change = 0.001065338 +Maximum charge distribution change = 0.0007495775 + +Current early stop count is: 0 + +Starting outer iteration number: 486 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999264 +2 3.997047 +3 0 +4 3.999689 +5 3.996459 +6 0 +7 4.000175 +8 3.995518 +9 0 +10 4.001484 +11 3.994036 +12 0 +13 4.00199 +14 3.992133 +15 0 +16 4.00255 +17 3.989659 +18 0 +19 4.004079 +20 3.985975 +21 0 +22 4.007208 +23 3.979832 +24 0 +25 4.011186 +26 3.968242 +27 0 +28 4.015919 +29 3.939802 +30 0 +31 4.017848 +32 3.83043 +33 0 +34 4.007763 +35 3.050296 +36 0 +37 33.17872 +38 14.58856 +39 28.7562 +40 0 +41 14.1085 +42 28.57931 +43 0 +44 13.83461 +45 28.44499 +46 0 +47 13.78307 +48 28.41297 +49 0 +50 13.8067 +51 28.4199 +52 0 +53 13.81726 +54 28.42103 +55 0 +56 13.83278 +57 28.43121 +58 0 +59 13.8385 +60 28.44847 + +Charge difference profile (A^-1): +1 -0.0004157645 +2 0.001751868 +3 0 +4 -0.0008314005 +5 0.002325434 +6 0 +7 -0.001326267 +8 0.003281012 +9 0 +10 -0.00262683 +11 0.004749065 +12 0 +13 -0.003141415 +14 0.006665215 +15 0 +16 -0.003692715 +17 0.009126197 +18 0 +19 -0.005230176 +20 0.01282336 +21 0 +22 -0.008350762 +23 0.0189528 +24 0 +25 -0.01233809 +26 0.03055636 +27 0 +28 -0.01706213 +29 0.05898296 +30 0 +31 -0.01899961 +32 0.168369 +33 0 +34 -0.008905399 +35 0.9484892 +36 0 +37 -4.756152 +38 -0.7722616 +39 -0.3308108 +40 0 +41 -0.2981552 +42 -0.1567414 +43 0 +44 -0.01830944 +45 -0.01960268 +46 0 +47 0.02727493 +48 0.009602127 +49 0 +50 0.009602485 +51 0.005488124 +52 0 +53 -0.006912881 +54 0.001543339 +55 0 +56 -0.01647524 +57 -0.005818573 +58 0 +59 -0.02814891 +60 -0.02589677 + + +Inner cycle number 1: +Max det_pot = 0.006300605 + +Inner cycle number 2: +Max det_pot = 0.001316131 + +Inner cycle number 3: +Max det_pot = 0.001190998 + +Inner cycle number 4: +Max det_pot = 0.001077233 + +Inner cycle number 5: +Max det_pot = 0.0009738752 + +Inner cycle number 6: +Max det_pot = 0.0008800547 + +Inner cycle number 7: +Max det_pot = 0.0007949617 + +Inner cycle number 8: +Max det_pot = 0.0007178416 + +Inner cycle number 9: +Max det_pot = 0.0006479946 + +Inner cycle number 10: +Max det_pot = 0.0005847735 + +Inner cycle number 11: +Max det_pot = 0.0005275814 + +Inner cycle number 12: +Max det_pot = 0.0004758694 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0005019501 +1 -0.0004479669 +2 -0.0004734751 +3 -0.000441229 +4 -0.0002535638 +5 -0.0001851146 +6 -4.321322e-05 +7 0.0003290269 +8 0.0005291552 +9 0.0008338894 +10 0.001545133 +11 0.002006739 +12 0.002622287 +13 0.003761905 +14 0.004561437 +15 0.005577829 +16 0.007244036 +17 0.008407074 +18 0.009816064 +19 0.01202246 +20 0.01324425 +21 0.01457273 +22 0.01672482 +23 0.0165924 +24 0.01600047 +25 0.01571021 +26 0.01012652 +27 0.002741451 +28 -0.00584318 +29 -0.02617068 +30 -0.05065946 +31 -0.07938359 +32 -0.1362927 +33 -0.2004531 +34 -0.2740243 +35 -0.4687936 +36 -0.8047705 +37 -0.5553954 +38 -0.2885154 +39 -0.2119718 +40 -0.1354282 +41 -0.06150165 +42 -0.03782667 +43 -0.01415168 +44 -0.002455134 +45 0.00171653 +46 0.005888195 +47 0.003964476 +48 0.002709086 +49 0.001453696 +50 -0.000352491 +51 -0.001927245 +52 -0.003502 +53 -0.003310196 +54 -0.005201967 +55 -0.007093737 +56 -0.006691264 +57 -0.009801471 +58 -0.01291168 +59 -0.01236141 +Maximum potential change = 0.001064194 +Maximum charge distribution change = 0.0007502446 + +Current early stop count is: 0 + +Starting outer iteration number: 487 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999267 +2 3.997056 +3 0 +4 3.999691 +5 3.996471 +6 0 +7 4.000178 +8 3.995532 +9 0 +10 4.001489 +11 3.994049 +12 0 +13 4.001996 +14 3.99215 +15 0 +16 4.00256 +17 3.98968 +18 0 +19 4.004093 +20 3.986002 +21 0 +22 4.007228 +23 3.979859 +24 0 +25 4.01121 +26 3.96827 +27 0 +28 4.015941 +29 3.93982 +30 0 +31 4.017859 +32 3.830412 +33 0 +34 4.007758 +35 3.050172 +36 0 +37 33.17825 +38 14.58789 +39 28.75608 +40 0 +41 14.10867 +42 28.57947 +43 0 +44 13.83472 +45 28.44507 +46 0 +47 13.78308 +48 28.41298 +49 0 +50 13.80667 +51 28.41989 +52 0 +53 13.81724 +54 28.42102 +55 0 +56 13.83276 +57 28.4312 +58 0 +59 13.83848 +60 28.44845 + +Charge difference profile (A^-1): +1 -0.0004184069 +2 0.001742943 +3 0 +4 -0.0008343036 +5 0.002313736 +6 0 +7 -0.001329792 +8 0.003266945 +9 0 +10 -0.002631388 +11 0.004735608 +12 0 +13 -0.003147977 +14 0.006649118 +15 0 +16 -0.00370262 +17 0.009104438 +18 0 +19 -0.005244884 +20 0.01279666 +21 0 +22 -0.008370935 +23 0.01892553 +24 0 +25 -0.01236199 +26 0.03052894 +27 0 +28 -0.01708394 +29 0.05896491 +30 0 +31 -0.01901052 +32 0.1683866 +33 0 +34 -0.008901057 +35 0.9486126 +36 0 +37 -4.755683 +38 -0.7715858 +39 -0.3306918 +40 0 +41 -0.2983217 +42 -0.156901 +43 0 +44 -0.01842079 +45 -0.01968186 +46 0 +47 0.02726874 +48 0.009588048 +49 0 +50 0.009629078 +51 0.005496723 +52 0 +53 -0.006887505 +54 0.001553138 +55 0 +56 -0.01645741 +57 -0.005810345 +58 0 +59 -0.02813099 +60 -0.0258847 + + +Inner cycle number 1: +Max det_pot = 0.006298387 + +Inner cycle number 2: +Max det_pot = 0.001314739 + +Inner cycle number 3: +Max det_pot = 0.001189732 + +Inner cycle number 4: +Max det_pot = 0.001076082 + +Inner cycle number 5: +Max det_pot = 0.00097283 + +Inner cycle number 6: +Max det_pot = 0.0008791065 + +Inner cycle number 7: +Max det_pot = 0.0007941019 + +Inner cycle number 8: +Max det_pot = 0.0007170627 + +Inner cycle number 9: +Max det_pot = 0.0006472894 + +Inner cycle number 10: +Max det_pot = 0.0005841354 + +Inner cycle number 11: +Max det_pot = 0.0005270043 + +Inner cycle number 12: +Max det_pot = 0.0004753478 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004981615 +1 -0.0004440203 +2 -0.0004694898 +3 -0.0004370913 +4 -0.0002488687 +5 -0.0001800444 +6 -3.766571e-05 +7 0.0003355111 +8 0.0005363735 +9 0.0008419261 +10 0.001554537 +11 0.002017352 +12 0.002634112 +13 0.003775508 +14 0.004576338 +15 0.005593676 +16 0.007261123 +17 0.008423831 +18 0.009831206 +19 0.01203539 +20 0.01325108 +21 0.01457042 +22 0.01671099 +23 0.01655955 +24 0.01594324 +25 0.01562392 +26 0.009999656 +27 0.002567092 +28 -0.006070987 +29 -0.02646494 +30 -0.05102586 +31 -0.07982608 +32 -0.1368212 +33 -0.2010676 +34 -0.2747215 +35 -0.4695859 +36 -0.8057272 +37 -0.5561884 +38 -0.2891677 +39 -0.2124781 +40 -0.1357885 +41 -0.06171355 +42 -0.03797342 +43 -0.01423329 +44 -0.002484799 +45 0.001702556 +46 0.005889911 +47 0.003971579 +48 0.002716929 +49 0.001462279 +50 -0.0003487636 +51 -0.001925053 +52 -0.003501343 +53 -0.003314344 +54 -0.005208035 +55 -0.007101726 +56 -0.006703101 +57 -0.009814857 +58 -0.01292661 +59 -0.0123789 +Maximum potential change = 0.001063053 +Maximum charge distribution change = 0.0007508888 + +Current early stop count is: 0 + +Starting outer iteration number: 488 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99927 +2 3.997068 +3 0 +4 3.999694 +5 3.996487 +6 0 +7 4.000182 +8 3.995551 +9 0 +10 4.001493 +11 3.994067 +12 0 +13 4.002003 +14 3.992171 +15 0 +16 4.00257 +17 3.989709 +18 0 +19 4.004108 +20 3.986036 +21 0 +22 4.007248 +23 3.979893 +24 0 +25 4.011234 +26 3.968305 +27 0 +28 4.015963 +29 3.939848 +30 0 +31 4.01787 +32 3.830405 +33 0 +34 4.007754 +35 3.050059 +36 0 +37 33.17778 +38 14.58721 +39 28.75596 +40 0 +41 14.10883 +42 28.57963 +43 0 +44 13.83483 +45 28.44515 +46 0 +47 13.78309 +48 28.413 +49 0 +50 13.80665 +51 28.41988 +52 0 +53 13.81721 +54 28.42101 +55 0 +56 13.83274 +57 28.43119 +58 0 +59 13.83846 +60 28.44844 + +Charge difference profile (A^-1): +1 -0.0004211497 +2 0.001730676 +3 0 +4 -0.0008373373 +5 0.002297729 +6 0 +7 -0.001333465 +8 0.003247816 +9 0 +10 -0.00263609 +11 0.004717588 +12 0 +13 -0.003154696 +14 0.006627939 +15 0 +16 -0.003712712 +17 0.009076265 +18 0 +19 -0.005259789 +20 0.01276269 +21 0 +22 -0.008391278 +23 0.01889158 +24 0 +25 -0.01238606 +26 0.03049373 +27 0 +28 -0.01710592 +29 0.05893733 +30 0 +31 -0.01902165 +32 0.1683934 +33 0 +34 -0.00889695 +35 0.9487263 +36 0 +37 -4.755215 +38 -0.7709093 +39 -0.3305724 +40 0 +41 -0.2984871 +42 -0.1570602 +43 0 +44 -0.01853253 +45 -0.01976128 +46 0 +47 0.02726224 +48 0.009573836 +49 0 +50 0.00965538 +51 0.005505196 +52 0 +53 -0.006862149 +54 0.001562933 +55 0 +56 -0.01643971 +57 -0.005802216 +58 0 +59 -0.02811312 +60 -0.02587259 + + +Inner cycle number 1: +Max det_pot = 0.0062963 + +Inner cycle number 2: +Max det_pot = 0.00131335 + +Inner cycle number 3: +Max det_pot = 0.001188468 + +Inner cycle number 4: +Max det_pot = 0.001074934 + +Inner cycle number 5: +Max det_pot = 0.0009717871 + +Inner cycle number 6: +Max det_pot = 0.0008781602 + +Inner cycle number 7: +Max det_pot = 0.000793244 + +Inner cycle number 8: +Max det_pot = 0.0007162855 + +Inner cycle number 9: +Max det_pot = 0.0006465857 + +Inner cycle number 10: +Max det_pot = 0.0005834986 + +Inner cycle number 11: +Max det_pot = 0.0005264285 + +Inner cycle number 12: +Max det_pot = 0.0004748272 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004943789 +1 -0.000440124 +2 -0.0004655026 +3 -0.000432954 +4 -0.0002442399 +5 -0.0001749746 +6 -3.212032e-05 +7 0.0003419164 +8 0.0005435894 +9 0.00084996 +10 0.001563868 +11 0.002027958 +12 0.002645923 +13 0.003789013 +14 0.004591206 +15 0.005609471 +16 0.007278042 +17 0.008440487 +18 0.009846214 +19 0.01204803 +20 0.01325768 +21 0.01456784 +22 0.01669673 +23 0.01652631 +24 0.01588558 +25 0.01553704 +26 0.009872305 +27 0.002392237 +28 -0.006299413 +29 -0.02675962 +30 -0.05139257 +31 -0.08026894 +32 -0.1373497 +33 -0.2016818 +34 -0.2754184 +35 -0.4703778 +36 -0.8066828 +37 -0.5569807 +38 -0.2898199 +39 -0.2129844 +40 -0.1361489 +41 -0.06192575 +42 -0.03812042 +43 -0.0143151 +44 -0.002514598 +45 0.001688485 +46 0.005891568 +47 0.003978663 +48 0.002724764 +49 0.001470865 +50 -0.0003450233 +51 -0.001922848 +52 -0.003500672 +53 -0.003318479 +54 -0.005214091 +55 -0.007109704 +56 -0.006714928 +57 -0.00982823 +58 -0.01294153 +59 -0.01239637 +Maximum potential change = 0.001061915 +Maximum charge distribution change = 0.0007516817 + +Current early stop count is: 0 + +Starting outer iteration number: 489 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999272 +2 3.997083 +3 0 +4 3.999698 +5 3.996506 +6 0 +7 4.000186 +8 3.995574 +9 0 +10 4.001498 +11 3.994089 +12 0 +13 4.00201 +14 3.992196 +15 0 +16 4.00258 +17 3.989742 +18 0 +19 4.004123 +20 3.986076 +21 0 +22 4.007269 +23 3.979933 +24 0 +25 4.011259 +26 3.968347 +27 0 +28 4.015985 +29 3.939883 +30 0 +31 4.017881 +32 3.830407 +33 0 +34 4.00775 +35 3.049953 +36 0 +37 33.17731 +38 14.58653 +39 28.75584 +40 0 +41 14.109 +42 28.57979 +43 0 +44 13.83495 +45 28.44523 +46 0 +47 13.78309 +48 28.41301 +49 0 +50 13.80662 +51 28.41988 +52 0 +53 13.81718 +54 28.421 +55 0 +56 13.83272 +57 28.43118 +58 0 +59 13.83844 +60 28.44843 + +Charge difference profile (A^-1): +1 -0.0004239948 +2 0.00171605 +3 0 +4 -0.0008405007 +5 0.002278595 +6 0 +7 -0.001337286 +8 0.003224899 +9 0 +10 -0.002640935 +11 0.004696064 +12 0 +13 -0.003161569 +14 0.006602899 +15 0 +16 -0.003722984 +17 0.009043299 +18 0 +19 -0.005274881 +20 0.01272301 +21 0 +22 -0.008411786 +23 0.01885224 +24 0 +25 -0.01241026 +26 0.03045189 +27 0 +28 -0.01712808 +29 0.0589022 +30 0 +31 -0.01903297 +32 0.1683913 +33 0 +34 -0.008893067 +35 0.948832 +36 0 +37 -4.754744 +38 -0.7702312 +39 -0.3304521 +40 0 +41 -0.2986517 +42 -0.1572191 +43 0 +44 -0.01864475 +45 -0.01984099 +46 0 +47 0.02725536 +48 0.00955942 +49 0 +50 0.009681132 +51 0.005513467 +52 0 +53 -0.006836752 +54 0.00157271 +55 0 +56 -0.01642222 +57 -0.005794211 +58 0 +59 -0.0280953 +60 -0.02586049 + + +Inner cycle number 1: +Max det_pot = 0.006294348 + +Inner cycle number 2: +Max det_pot = 0.001311964 + +Inner cycle number 3: +Max det_pot = 0.001187206 + +Inner cycle number 4: +Max det_pot = 0.001073787 + +Inner cycle number 5: +Max det_pot = 0.0009707457 + +Inner cycle number 6: +Max det_pot = 0.0008772153 + +Inner cycle number 7: +Max det_pot = 0.0007923874 + +Inner cycle number 8: +Max det_pot = 0.0007155094 + +Inner cycle number 9: +Max det_pot = 0.0006458831 + +Inner cycle number 10: +Max det_pot = 0.0005828629 + +Inner cycle number 11: +Max det_pot = 0.0005258535 + +Inner cycle number 12: +Max det_pot = 0.0004743075 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.000490608 +1 -0.0004362834 +2 -0.0004615175 +3 -0.0004288218 +4 -0.0002396842 +5 -0.0001699099 +6 -2.658257e-05 +7 0.0003482343 +8 0.0005507972 +9 0.000857986 +10 0.001573117 +11 0.00203855 +12 0.002657713 +13 0.00380241 +14 0.004606034 +15 0.005625205 +16 0.007294781 +17 0.008457036 +18 0.009861077 +19 0.01206038 +20 0.01326405 +21 0.01456498 +22 0.01668203 +23 0.01649268 +24 0.01582748 +25 0.01544955 +26 0.009744453 +27 0.002216876 +28 -0.006528474 +29 -0.02705471 +30 -0.05175962 +31 -0.08071217 +32 -0.1378782 +33 -0.2022958 +34 -0.2761152 +35 -0.4711692 +36 -0.8076374 +37 -0.5577724 +38 -0.2904721 +39 -0.2134908 +40 -0.1365096 +41 -0.06213824 +42 -0.03826767 +43 -0.0143971 +44 -0.00254453 +45 0.001674318 +46 0.005893165 +47 0.003985727 +48 0.00273259 +49 0.001479453 +50 -0.0003412703 +51 -0.001920629 +52 -0.003499988 +53 -0.003322602 +54 -0.005220136 +55 -0.00711767 +56 -0.006726744 +57 -0.009841591 +58 -0.01295644 +59 -0.01241382 +Maximum potential change = 0.001060778 +Maximum charge distribution change = 0.0007534535 + +Current early stop count is: 0 + +Starting outer iteration number: 490 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999275 +2 3.9971 +3 0 +4 3.999701 +5 3.99653 +6 0 +7 4.00019 +8 3.995604 +9 0 +10 4.001503 +11 3.994118 +12 0 +13 4.002017 +14 3.992229 +15 0 +16 4.002591 +17 3.989784 +18 0 +19 4.004139 +20 3.98613 +21 0 +22 4.00729 +23 3.979987 +24 0 +25 4.011283 +26 3.96841 +27 0 +28 4.016008 +29 3.939939 +30 0 +31 4.017893 +32 3.830437 +33 0 +34 4.007747 +35 3.049872 +36 0 +37 33.17684 +38 14.58585 +39 28.75572 +40 0 +41 14.10916 +42 28.57995 +43 0 +44 13.83506 +45 28.44531 +46 0 +47 13.7831 +48 28.41303 +49 0 +50 13.80659 +51 28.41987 +52 0 +53 13.81716 +54 28.42099 +55 0 +56 13.83271 +57 28.43118 +58 0 +59 13.83843 +60 28.44842 + +Charge difference profile (A^-1): +1 -0.0004269281 +2 0.001698727 +3 0 +4 -0.0008437857 +5 0.002254677 +6 0 +7 -0.001341267 +8 0.003194687 +9 0 +10 -0.002645911 +11 0.004667185 +12 0 +13 -0.003168587 +14 0.006569958 +15 0 +16 -0.003733472 +17 0.009000604 +18 0 +19 -0.005290196 +20 0.01266904 +21 0 +22 -0.008432488 +23 0.01879813 +24 0 +25 -0.01243464 +26 0.03038853 +27 0 +28 -0.0171506 +29 0.05884539 +30 0 +31 -0.01904468 +32 0.1683611 +33 0 +34 -0.008889499 +35 0.9489131 +36 0 +37 -4.754272 +38 -0.7695511 +39 -0.3303307 +40 0 +41 -0.2988152 +42 -0.1573776 +43 0 +44 -0.01875689 +45 -0.01992062 +46 0 +47 0.02724849 +48 0.009544809 +49 0 +50 0.009706379 +51 0.005521613 +52 0 +53 -0.006811396 +54 0.001582299 +55 0 +56 -0.01640555 +57 -0.005786568 +58 0 +59 -0.02807765 +60 -0.02584848 + + +Inner cycle number 1: +Max det_pot = 0.006292604 + +Inner cycle number 2: +Max det_pot = 0.001310579 + +Inner cycle number 3: +Max det_pot = 0.001185947 + +Inner cycle number 4: +Max det_pot = 0.001072642 + +Inner cycle number 5: +Max det_pot = 0.000969706 + +Inner cycle number 6: +Max det_pot = 0.0008762721 + +Inner cycle number 7: +Max det_pot = 0.0007915323 + +Inner cycle number 8: +Max det_pot = 0.0007147347 + +Inner cycle number 9: +Max det_pot = 0.0006451817 + +Inner cycle number 10: +Max det_pot = 0.0005822282 + +Inner cycle number 11: +Max det_pot = 0.0005252795 + +Inner cycle number 12: +Max det_pot = 0.0004737886 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004868547 +1 -0.0004325054 +2 -0.0004575387 +3 -0.0004246998 +4 -0.0002352154 +5 -0.0001648563 +6 -2.105937e-05 +7 0.0003544418 +8 0.00055799 +9 0.0008659972 +10 0.001582261 +11 0.002049122 +12 0.002669476 +13 0.003815674 +14 0.004620815 +15 0.005640871 +16 0.007311308 +17 0.008473466 +18 0.009875786 +19 0.01207238 +20 0.01327018 +21 0.01456182 +22 0.01666684 +23 0.01645865 +24 0.01576893 +25 0.01536138 +26 0.009616088 +27 0.002040994 +28 -0.006758245 +29 -0.02735023 +30 -0.05212701 +31 -0.08115587 +32 -0.1384067 +33 -0.2029097 +34 -0.2768118 +35 -0.4719601 +36 -0.8085909 +37 -0.5585635 +38 -0.2911241 +39 -0.2139972 +40 -0.1368704 +41 -0.06235101 +42 -0.03841516 +43 -0.01447931 +44 -0.002574596 +45 0.001660053 +46 0.005894703 +47 0.003992771 +48 0.002740407 +49 0.001488043 +50 -0.0003375046 +51 -0.001918397 +52 -0.00349929 +53 -0.003326712 +54 -0.005226169 +55 -0.007125627 +56 -0.006738551 +57 -0.009854938 +58 -0.01297133 +59 -0.01243125 +Maximum potential change = 0.001059643 +Maximum charge distribution change = 0.0007556447 + +Current early stop count is: 0 + +Starting outer iteration number: 491 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999278 +2 3.997111 +3 0 +4 3.999704 +5 3.996545 +6 0 +7 4.000194 +8 3.995624 +9 0 +10 4.001508 +11 3.994137 +12 0 +13 4.002024 +14 3.992251 +15 0 +16 4.002601 +17 3.989814 +18 0 +19 4.004154 +20 3.986168 +21 0 +22 4.00731 +23 3.980027 +24 0 +25 4.011307 +26 3.968457 +27 0 +28 4.01603 +29 3.939976 +30 0 +31 4.017905 +32 3.830445 +33 0 +34 4.007743 +35 3.049771 +36 0 +37 33.17636 +38 14.58517 +39 28.7556 +40 0 +41 14.10933 +42 28.58011 +43 0 +44 13.83517 +45 28.44539 +46 0 +47 13.78311 +48 28.41304 +49 0 +50 13.80657 +51 28.41986 +52 0 +53 13.81713 +54 28.42098 +55 0 +56 13.83269 +57 28.43117 +58 0 +59 13.83841 +60 28.44841 + +Charge difference profile (A^-1): +1 -0.0004299693 +2 0.00168797 +3 0 +4 -0.0008471667 +5 0.002239408 +6 0 +7 -0.001345329 +8 0.003174769 +9 0 +10 -0.002650999 +11 0.004647621 +12 0 +13 -0.003175704 +14 0.006547389 +15 0 +16 -0.003744015 +17 0.008971008 +18 0 +19 -0.00530555 +20 0.01263018 +21 0 +22 -0.008453243 +23 0.01875807 +24 0 +25 -0.01245902 +26 0.03034194 +27 0 +28 -0.01717301 +29 0.05880861 +30 0 +31 -0.01905628 +32 0.1683539 +33 0 +34 -0.008885928 +35 0.9490141 +36 0 +37 -4.753795 +38 -0.768869 +39 -0.3302083 +40 0 +41 -0.2989776 +42 -0.1575358 +43 0 +44 -0.0188715 +45 -0.02000181 +46 0 +47 0.02724026 +48 0.009529944 +49 0 +50 0.009731451 +51 0.005529787 +52 0 +53 -0.006785345 +54 0.001592491 +55 0 +56 -0.01638487 +57 -0.005776641 +58 0 +59 -0.02805917 +60 -0.02583648 + + +Inner cycle number 1: +Max det_pot = 0.006290919 + +Inner cycle number 2: +Max det_pot = 0.001309194 + +Inner cycle number 3: +Max det_pot = 0.001184687 + +Inner cycle number 4: +Max det_pot = 0.001071497 + +Inner cycle number 5: +Max det_pot = 0.000968666 + +Inner cycle number 6: +Max det_pot = 0.0008753285 + +Inner cycle number 7: +Max det_pot = 0.0007906769 + +Inner cycle number 8: +Max det_pot = 0.0007139597 + +Inner cycle number 9: +Max det_pot = 0.00064448 + +Inner cycle number 10: +Max det_pot = 0.0005815933 + +Inner cycle number 11: +Max det_pot = 0.0005247054 + +Inner cycle number 12: +Max det_pot = 0.0004732696 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004831191 +1 -0.000428759 +2 -0.000453567 +3 -0.0004205891 +4 -0.0002307915 +5 -0.0001598146 +6 -1.55518e-05 +7 0.0003605899 +8 0.0005651667 +9 0.0008739921 +10 0.001591345 +11 0.002059673 +12 0.00268121 +13 0.003828857 +14 0.004635545 +15 0.005656467 +16 0.007327689 +17 0.008489777 +18 0.009890337 +19 0.01208412 +20 0.01327607 +21 0.01455837 +22 0.01665123 +23 0.01642423 +24 0.01570993 +25 0.01527262 +26 0.009487206 +27 0.001864592 +28 -0.006988618 +29 -0.02764619 +30 -0.05249475 +31 -0.08159993 +32 -0.1389353 +33 -0.2035235 +34 -0.2775083 +35 -0.4727506 +36 -0.8095435 +37 -0.5593539 +38 -0.2917761 +39 -0.2145037 +40 -0.1372314 +41 -0.06256408 +42 -0.0385629 +43 -0.01456171 +44 -0.002604797 +45 0.001645691 +46 0.005896179 +47 0.003999795 +48 0.002748215 +49 0.001496635 +50 -0.0003337264 +51 -0.001916152 +52 -0.003498577 +53 -0.003330809 +54 -0.005232189 +55 -0.007133568 +56 -0.006750346 +57 -0.009868271 +58 -0.0129862 +59 -0.01244866 +Maximum potential change = 0.001058507 +Maximum charge distribution change = 0.0007579711 + +Current early stop count is: 0 + +Starting outer iteration number: 492 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999281 +2 3.997099 +3 0 +4 3.999707 +5 3.996528 +6 0 +7 4.000197 +8 3.995601 +9 0 +10 4.001513 +11 3.994116 +12 0 +13 4.002031 +14 3.992229 +15 0 +16 4.002611 +17 3.989787 +18 0 +19 4.004168 +20 3.986134 +21 0 +22 4.00733 +23 3.979995 +24 0 +25 4.011331 +26 3.968407 +27 0 +28 4.016051 +29 3.939907 +30 0 +31 4.017914 +32 3.830322 +33 0 +34 4.007738 +35 3.049558 +36 0 +37 33.17587 +38 14.58448 +39 28.75547 +40 0 +41 14.10949 +42 28.58026 +43 0 +44 13.83528 +45 28.44547 +46 0 +47 13.78311 +48 28.41306 +49 0 +50 13.80655 +51 28.41985 +52 0 +53 13.81711 +54 28.42097 +55 0 +56 13.83267 +57 28.43116 +58 0 +59 13.83839 +60 28.44839 + +Charge difference profile (A^-1): +1 -0.0004326852 +2 0.001699331 +3 0 +4 -0.0008501192 +5 0.002256692 +6 0 +7 -0.001348829 +8 0.003198035 +9 0 +10 -0.002655672 +11 0.004668935 +12 0 +13 -0.003182341 +14 0.006569711 +15 0 +16 -0.003753795 +17 0.008997962 +18 0 +19 -0.005320074 +20 0.01266472 +21 0 +22 -0.008473242 +23 0.01878995 +24 0 +25 -0.01248255 +26 0.03039168 +27 0 +28 -0.01719382 +29 0.05887774 +30 0 +31 -0.01906611 +32 0.1684764 +33 0 +34 -0.008881145 +35 0.9492272 +36 0 +37 -4.753304 +38 -0.7681757 +39 -0.3300808 +40 0 +41 -0.2991388 +42 -0.1576935 +43 0 +44 -0.01898354 +45 -0.02008146 +46 0 +47 0.02723324 +48 0.00951466 +49 0 +50 0.009753728 +51 0.005536458 +52 0 +53 -0.006760849 +54 0.001601609 +55 0 +56 -0.01636961 +57 -0.005769574 +58 0 +59 -0.0280418 +60 -0.02582456 + + +Inner cycle number 1: +Max det_pot = 0.006288812 + +Inner cycle number 2: +Max det_pot = 0.001307802 + +Inner cycle number 3: +Max det_pot = 0.001183419 + +Inner cycle number 4: +Max det_pot = 0.001070345 + +Inner cycle number 5: +Max det_pot = 0.0009676201 + +Inner cycle number 6: +Max det_pot = 0.0008743796 + +Inner cycle number 7: +Max det_pot = 0.0007898166 + +Inner cycle number 8: +Max det_pot = 0.0007131804 + +Inner cycle number 9: +Max det_pot = 0.0006437744 + +Inner cycle number 10: +Max det_pot = 0.0005809549 + +Inner cycle number 11: +Max det_pot = 0.000524128 + +Inner cycle number 12: +Max det_pot = 0.0004727477 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004793873 +1 -0.000424955 +2 -0.0004495951 +3 -0.0004164779 +4 -0.000226281 +5 -0.0001547738 +6 -1.004434e-05 +7 0.0003668536 +8 0.0005723414 +9 0.0008819848 +10 0.001600536 +11 0.002070216 +12 0.002692931 +13 0.00384214 +14 0.004650242 +15 0.005672013 +16 0.007344153 +17 0.008505988 +18 0.009904756 +19 0.01209588 +20 0.01328174 +21 0.01455466 +22 0.01663549 +23 0.01638942 +24 0.0156505 +25 0.01518367 +26 0.009357839 +27 0.001687711 +28 -0.00721916 +29 -0.02794255 +30 -0.05286278 +31 -0.0820438 +32 -0.139464 +33 -0.204137 +34 -0.2782039 +35 -0.4735401 +36 -0.810495 +37 -0.5601437 +38 -0.292428 +39 -0.2150102 +40 -0.1375925 +41 -0.06277744 +42 -0.03871088 +43 -0.01464431 +44 -0.002635131 +45 0.001631232 +46 0.005897596 +47 0.004006799 +48 0.002756012 +49 0.001505225 +50 -0.0003299365 +51 -0.001913894 +52 -0.003497853 +53 -0.003334894 +54 -0.005238198 +55 -0.007141502 +56 -0.006762132 +57 -0.009881592 +58 -0.01300105 +59 -0.01246605 +Maximum potential change = 0.001057365 +Maximum charge distribution change = 0.0007702389 + +Current early stop count is: 0 + +Starting outer iteration number: 493 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999284 +2 3.997086 +3 0 +4 3.99971 +5 3.996511 +6 0 +7 4.000201 +8 3.99558 +9 0 +10 4.001517 +11 3.994098 +12 0 +13 4.002037 +14 3.99221 +15 0 +16 4.002621 +17 3.989764 +18 0 +19 4.004183 +20 3.986109 +21 0 +22 4.00735 +23 3.979975 +24 0 +25 4.011354 +26 3.968377 +27 0 +28 4.016072 +29 3.939856 +30 0 +31 4.017924 +32 3.830226 +33 0 +34 4.007733 +35 3.049367 +36 0 +37 33.17538 +38 14.58378 +39 28.75534 +40 0 +41 14.10965 +42 28.58042 +43 0 +44 13.8354 +45 28.44555 +46 0 +47 13.78312 +48 28.41307 +49 0 +50 13.80652 +51 28.41984 +52 0 +53 13.81708 +54 28.42096 +55 0 +56 13.83266 +57 28.43115 +58 0 +59 13.83837 +60 28.44838 + +Charge difference profile (A^-1): +1 -0.0004352969 +2 0.001712366 +3 0 +4 -0.0008529523 +5 0.002274037 +6 0 +7 -0.001352225 +8 0.003218676 +9 0 +10 -0.002660202 +11 0.004686741 +12 0 +13 -0.003188833 +14 0.00658852 +15 0 +16 -0.003763476 +17 0.009020652 +18 0 +19 -0.005334468 +20 0.01268933 +21 0 +22 -0.008493078 +23 0.01881026 +24 0 +25 -0.01250585 +26 0.03042119 +27 0 +28 -0.0172146 +29 0.05892871 +30 0 +31 -0.01907591 +32 0.1685728 +33 0 +34 -0.008876224 +35 0.9494181 +36 0 +37 -4.75281 +38 -0.7674807 +39 -0.3299524 +40 0 +41 -0.2992989 +42 -0.1578505 +43 0 +44 -0.01909461 +45 -0.02016065 +46 0 +47 0.02722653 +48 0.009499564 +49 0 +50 0.00977746 +51 0.005543933 +52 0 +53 -0.006736137 +54 0.001610648 +55 0 +56 -0.01635405 +57 -0.005762206 +58 0 +59 -0.0280245 +60 -0.02581295 + + +Inner cycle number 1: +Max det_pot = 0.006286613 + +Inner cycle number 2: +Max det_pot = 0.00130641 + +Inner cycle number 3: +Max det_pot = 0.001182153 + +Inner cycle number 4: +Max det_pot = 0.001069194 + +Inner cycle number 5: +Max det_pot = 0.0009665749 + +Inner cycle number 6: +Max det_pot = 0.0008734312 + +Inner cycle number 7: +Max det_pot = 0.0007889569 + +Inner cycle number 8: +Max det_pot = 0.0007124015 + +Inner cycle number 9: +Max det_pot = 0.0006430693 + +Inner cycle number 10: +Max det_pot = 0.0005803168 + +Inner cycle number 11: +Max det_pot = 0.000523551 + +Inner cycle number 12: +Max det_pot = 0.0004722261 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004756537 +1 -0.0004210994 +2 -0.00044562 +3 -0.0004123627 +4 -0.0002217024 +5 -0.0001497304 +6 -4.533467e-06 +7 0.0003731969 +8 0.000579518 +9 0.0008899788 +10 0.001609796 +11 0.002080754 +12 0.002704642 +13 0.003855482 +14 0.004664907 +15 0.005687513 +16 0.007360648 +17 0.008522102 +18 0.009919047 +19 0.01210759 +20 0.01328719 +21 0.01455067 +22 0.01661954 +23 0.01635424 +24 0.01559065 +25 0.01509438 +26 0.009227992 +27 0.001510355 +28 -0.007450004 +29 -0.02823931 +30 -0.05323111 +31 -0.08248766 +32 -0.1399926 +33 -0.2047503 +34 -0.278899 +35 -0.4743289 +36 -0.8114455 +37 -0.5609329 +38 -0.2930798 +39 -0.2155168 +40 -0.1379538 +41 -0.06299109 +42 -0.0388591 +43 -0.01472711 +44 -0.002665599 +45 0.001616677 +46 0.005898953 +47 0.004013782 +48 0.002763799 +49 0.001513815 +50 -0.0003261343 +51 -0.001911625 +52 -0.003497115 +53 -0.003338967 +54 -0.005244197 +55 -0.007149427 +56 -0.006773907 +57 -0.0098949 +58 -0.01301589 +59 -0.01248342 +Maximum potential change = 0.001056224 +Maximum charge distribution change = 0.0007722736 + +Current early stop count is: 0 + +Starting outer iteration number: 494 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999286 +2 3.997071 +3 0 +4 3.999713 +5 3.996491 +6 0 +7 4.000204 +8 3.995557 +9 0 +10 4.001522 +11 3.994079 +12 0 +13 4.002044 +14 3.992189 +15 0 +16 4.00263 +17 3.989739 +18 0 +19 4.004197 +20 3.986083 +21 0 +22 4.00737 +23 3.979953 +24 0 +25 4.011377 +26 3.968347 +27 0 +28 4.016092 +29 3.939803 +30 0 +31 4.017934 +32 3.830128 +33 0 +34 4.007728 +35 3.049175 +36 0 +37 33.17488 +38 14.58308 +39 28.75521 +40 0 +41 14.10981 +42 28.58058 +43 0 +44 13.83551 +45 28.44563 +46 0 +47 13.78313 +48 28.41309 +49 0 +50 13.8065 +51 28.41984 +52 0 +53 13.81706 +54 28.42095 +55 0 +56 13.83264 +57 28.43114 +58 0 +59 13.83835 +60 28.44837 + +Charge difference profile (A^-1): +1 -0.0004377981 +2 0.001727537 +3 0 +4 -0.0008556519 +5 0.002293742 +6 0 +7 -0.001355479 +8 0.003241572 +9 0 +10 -0.002664585 +11 0.004706357 +12 0 +13 -0.003195172 +14 0.00660942 +15 0 +16 -0.003772993 +17 0.009046009 +18 0 +19 -0.005348674 +20 0.01271599 +21 0 +22 -0.008512707 +23 0.01883201 +24 0 +25 -0.0125289 +26 0.03045114 +27 0 +28 -0.0172351 +29 0.05898142 +30 0 +31 -0.01908543 +32 0.1686701 +33 0 +34 -0.008871052 +35 0.9496096 +36 0 +37 -4.752314 +38 -0.7667831 +39 -0.3298227 +40 0 +41 -0.2994581 +42 -0.158007 +43 0 +44 -0.01920493 +45 -0.02023955 +46 0 +47 0.02722001 +48 0.009484619 +49 0 +50 0.009802191 +51 0.005551874 +52 0 +53 -0.00671129 +54 0.001619722 +55 0 +56 -0.01633804 +57 -0.00575458 +58 0 +59 -0.0280072 +60 -0.02580149 + + +Inner cycle number 1: +Max det_pot = 0.006284294 + +Inner cycle number 2: +Max det_pot = 0.001305018 + +Inner cycle number 3: +Max det_pot = 0.001180887 + +Inner cycle number 4: +Max det_pot = 0.001068043 + +Inner cycle number 5: +Max det_pot = 0.0009655298 + +Inner cycle number 6: +Max det_pot = 0.000872483 + +Inner cycle number 7: +Max det_pot = 0.0007880973 + +Inner cycle number 8: +Max det_pot = 0.0007116228 + +Inner cycle number 9: +Max det_pot = 0.0006423643 + +Inner cycle number 10: +Max det_pot = 0.0005796789 + +Inner cycle number 11: +Max det_pot = 0.000522974 + +Inner cycle number 12: +Max det_pot = 0.0004717046 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004719121 +1 -0.000417187 +2 -0.0004416379 +3 -0.0004082389 +4 -0.0002170504 +5 -0.0001446796 +6 9.861023e-07 +7 0.0003796252 +8 0.0005867017 +9 0.0008979789 +10 0.001619129 +11 0.002091293 +12 0.002716348 +13 0.003868888 +14 0.004679546 +15 0.005702974 +16 0.007377181 +17 0.008538127 +18 0.009933217 +19 0.01211924 +20 0.01329243 +21 0.01454643 +22 0.01660338 +23 0.0163187 +24 0.0155304 +25 0.01500475 +26 0.009097676 +27 0.001332535 +28 -0.007681146 +29 -0.02853645 +30 -0.05359971 +31 -0.08293151 +32 -0.1405211 +33 -0.2053634 +34 -0.2795934 +35 -0.4751169 +36 -0.8123949 +37 -0.5617214 +38 -0.2937315 +39 -0.2160234 +40 -0.1383153 +41 -0.06320502 +42 -0.03900756 +43 -0.0148101 +44 -0.002696201 +45 0.001602025 +46 0.005900252 +47 0.004020745 +48 0.002771576 +49 0.001522407 +50 -0.0003223198 +51 -0.001909342 +52 -0.003496364 +53 -0.003343028 +54 -0.005250185 +55 -0.007157343 +56 -0.006785673 +57 -0.009908196 +58 -0.01303072 +59 -0.01250078 +Maximum potential change = 0.001055083 +Maximum charge distribution change = 0.0007751348 + +Current early stop count is: 0 + +Starting outer iteration number: 495 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999289 +2 3.997057 +3 0 +4 3.999715 +5 3.996473 +6 0 +7 4.000207 +8 3.995536 +9 0 +10 4.001526 +11 3.99406 +12 0 +13 4.00205 +14 3.99217 +15 0 +16 4.00264 +17 3.989716 +18 0 +19 4.004211 +20 3.986058 +21 0 +22 4.007389 +23 3.979933 +24 0 +25 4.0114 +26 3.96832 +27 0 +28 4.016113 +29 3.939754 +30 0 +31 4.017943 +32 3.830035 +33 0 +34 4.007723 +35 3.048988 +36 0 +37 33.17439 +38 14.58238 +39 28.75508 +40 0 +41 14.10996 +42 28.58073 +43 0 +44 13.83562 +45 28.44571 +46 0 +47 13.78313 +48 28.4131 +49 0 +50 13.80647 +51 28.41983 +52 0 +53 13.81703 +54 28.42094 +55 0 +56 13.83262 +57 28.43114 +58 0 +59 13.83834 +60 28.44836 + +Charge difference profile (A^-1): +1 -0.0004402424 +2 0.001741782 +3 0 +4 -0.0008582852 +5 0.002312174 +6 0 +7 -0.001358663 +8 0.003262882 +9 0 +10 -0.002668893 +11 0.004724509 +12 0 +13 -0.003201439 +14 0.006628695 +15 0 +16 -0.003782438 +17 0.009069317 +18 0 +19 -0.005362796 +20 0.01274017 +21 0 +22 -0.008532225 +23 0.01885142 +24 0 +25 -0.01255181 +26 0.03047815 +27 0 +28 -0.01725545 +29 0.05903074 +30 0 +31 -0.01909479 +32 0.1687634 +33 0 +34 -0.00886576 +35 0.9497973 +36 0 +37 -4.751817 +38 -0.7660835 +39 -0.3296921 +40 0 +41 -0.2996162 +42 -0.158163 +43 0 +44 -0.01931477 +45 -0.0203183 +46 0 +47 0.02721355 +48 0.00946979 +49 0 +50 0.009827663 +51 0.005560118 +52 0 +53 -0.006686325 +54 0.001628888 +55 0 +56 -0.01632159 +57 -0.005746744 +58 0 +59 -0.02798986 +60 -0.02579007 + + +Inner cycle number 1: +Max det_pot = 0.006281887 + +Inner cycle number 2: +Max det_pot = 0.001303627 + +Inner cycle number 3: +Max det_pot = 0.001179621 + +Inner cycle number 4: +Max det_pot = 0.001066893 + +Inner cycle number 5: +Max det_pot = 0.0009644855 + +Inner cycle number 6: +Max det_pot = 0.0008715356 + +Inner cycle number 7: +Max det_pot = 0.0007872383 + +Inner cycle number 8: +Max det_pot = 0.0007108446 + +Inner cycle number 9: +Max det_pot = 0.0006416598 + +Inner cycle number 10: +Max det_pot = 0.0005790415 + +Inner cycle number 11: +Max det_pot = 0.0005223976 + +Inner cycle number 12: +Max det_pot = 0.0004711835 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004681586 +1 -0.0004132257 +2 -0.0004376463 +3 -0.0004041038 +4 -0.0002123353 +5 -0.0001396181 +6 6.517712e-06 +7 0.0003861261 +8 0.0005938961 +9 0.0009059883 +10 0.001628523 +11 0.002101834 +12 0.002728053 +13 0.003882346 +14 0.004694164 +15 0.005718398 +16 0.007393735 +17 0.008554066 +18 0.00994727 +19 0.01213083 +20 0.01329747 +21 0.01454194 +22 0.01658699 +23 0.0162828 +24 0.01546974 +25 0.01491477 +26 0.008966897 +27 0.001154258 +28 -0.007912607 +29 -0.02883396 +30 -0.05396859 +31 -0.08337537 +32 -0.1410497 +33 -0.2059762 +34 -0.2802872 +35 -0.4759042 +36 -0.8133434 +37 -0.5625092 +38 -0.2943831 +39 -0.21653 +40 -0.138677 +41 -0.06341925 +42 -0.03915627 +43 -0.01489328 +44 -0.002726937 +45 0.001587277 +46 0.005901491 +47 0.004027688 +48 0.002779344 +49 0.001531001 +50 -0.0003184926 +51 -0.001907047 +52 -0.003495601 +53 -0.003347076 +54 -0.005256162 +55 -0.007165248 +56 -0.006797429 +57 -0.009921478 +58 -0.01304553 +59 -0.01251811 +Maximum potential change = 0.001053943 +Maximum charge distribution change = 0.0007772906 + +Current early stop count is: 0 + +Starting outer iteration number: 496 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999291 +2 3.997045 +3 0 +4 3.999718 +5 3.996458 +6 0 +7 4.00021 +8 3.995518 +9 0 +10 4.00153 +11 3.994046 +12 0 +13 4.002056 +14 3.992155 +15 0 +16 4.002649 +17 3.989697 +18 0 +19 4.004225 +20 3.98604 +21 0 +22 4.007409 +23 3.979919 +24 0 +25 4.011423 +26 3.9683 +27 0 +28 4.016133 +29 3.939712 +30 0 +31 4.017952 +32 3.82995 +33 0 +34 4.007718 +35 3.048807 +36 0 +37 33.17389 +38 14.58168 +39 28.75495 +40 0 +41 14.11012 +42 28.58089 +43 0 +44 13.83573 +45 28.44579 +46 0 +47 13.78314 +48 28.41311 +49 0 +50 13.80645 +51 28.41982 +52 0 +53 13.81701 +54 28.42093 +55 0 +56 13.83261 +57 28.43113 +58 0 +59 13.83832 +60 28.44835 + +Charge difference profile (A^-1): +1 -0.0004426768 +2 0.001753423 +3 0 +4 -0.0008609086 +5 0.002327234 +6 0 +7 -0.00136184 +8 0.003280233 +9 0 +10 -0.002673186 +11 0.004739096 +12 0 +13 -0.003207696 +14 0.006643994 +15 0 +16 -0.003791887 +17 0.009087598 +18 0 +19 -0.005376917 +20 0.01275867 +21 0 +22 -0.008551712 +23 0.01886563 +24 0 +25 -0.01257467 +26 0.0304991 +27 0 +28 -0.01727574 +29 0.05907266 +30 0 +31 -0.0191041 +32 0.1688482 +33 0 +34 -0.008860449 +35 0.9499774 +36 0 +37 -4.751318 +38 -0.7653824 +39 -0.3295607 +40 0 +41 -0.2997733 +42 -0.1583185 +43 0 +44 -0.01942439 +45 -0.02039703 +46 0 +47 0.02720702 +48 0.009455018 +49 0 +50 0.009853592 +51 0.005568532 +52 0 +53 -0.006661274 +54 0.001638151 +55 0 +56 -0.01630476 +57 -0.005738751 +58 0 +59 -0.02797245 +60 -0.02577864 + + +Inner cycle number 1: +Max det_pot = 0.006279434 + +Inner cycle number 2: +Max det_pot = 0.001302238 + +Inner cycle number 3: +Max det_pot = 0.001178357 + +Inner cycle number 4: +Max det_pot = 0.001065744 + +Inner cycle number 5: +Max det_pot = 0.0009634423 + +Inner cycle number 6: +Max det_pot = 0.0008705892 + +Inner cycle number 7: +Max det_pot = 0.0007863804 + +Inner cycle number 8: +Max det_pot = 0.0007100674 + +Inner cycle number 9: +Max det_pot = 0.0006409561 + +Inner cycle number 10: +Max det_pot = 0.0005784048 + +Inner cycle number 11: +Max det_pot = 0.0005218218 + +Inner cycle number 12: +Max det_pot = 0.0004706631 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004643914 +1 -0.0004092281 +2 -0.000433644 +3 -0.000399956 +4 -0.0002075738 +5 -0.0001345444 +6 1.206294e-05 +7 0.0003926802 +8 0.0006011029 +9 0.0009140084 +10 0.001637961 +11 0.00211238 +12 0.002739759 +13 0.003895836 +14 0.00470876 +15 0.005733789 +16 0.007410285 +17 0.008569922 +18 0.009961209 +19 0.01214232 +20 0.0133023 +21 0.01453719 +22 0.01657035 +23 0.01624654 +24 0.01540868 +25 0.01482442 +26 0.008835661 +27 0.0009755305 +28 -0.008144423 +29 -0.02913183 +30 -0.05433773 +31 -0.08381929 +32 -0.1415782 +33 -0.2065888 +34 -0.2809805 +35 -0.4766907 +36 -0.8142908 +37 -0.5632964 +38 -0.2950346 +39 -0.2170367 +40 -0.1390388 +41 -0.06363376 +42 -0.03930521 +43 -0.01497666 +44 -0.002757806 +45 0.001572433 +46 0.005902671 +47 0.00403461 +48 0.002787104 +49 0.001539598 +50 -0.0003146529 +51 -0.001904738 +52 -0.003494824 +53 -0.003351113 +54 -0.005262128 +55 -0.007173144 +56 -0.006809174 +57 -0.009934748 +58 -0.01306032 +59 -0.01253543 +Maximum potential change = 0.001052804 +Maximum charge distribution change = 0.000779011 + +Current early stop count is: 0 + +Starting outer iteration number: 497 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999294 +2 3.997036 +3 0 +4 3.999721 +5 3.996446 +6 0 +7 4.000213 +8 3.995505 +9 0 +10 4.001535 +11 3.994035 +12 0 +13 4.002062 +14 3.992144 +15 0 +16 4.002659 +17 3.989684 +18 0 +19 4.004239 +20 3.986028 +21 0 +22 4.007428 +23 3.979911 +24 0 +25 4.011446 +26 3.968285 +27 0 +28 4.016153 +29 3.939678 +30 0 +31 4.017962 +32 3.829875 +33 0 +34 4.007712 +35 3.048636 +36 0 +37 33.17339 +38 14.58098 +39 28.75482 +40 0 +41 14.11028 +42 28.58104 +43 0 +44 13.83584 +45 28.44586 +46 0 +47 13.78315 +48 28.41313 +49 0 +50 13.80642 +51 28.41981 +52 0 +53 13.81698 +54 28.42092 +55 0 +56 13.83259 +57 28.43112 +58 0 +59 13.8383 +60 28.44834 + +Charge difference profile (A^-1): +1 -0.0004451265 +2 0.001762183 +3 0 +4 -0.0008635523 +5 0.002338582 +6 0 +7 -0.001365044 +8 0.003293246 +9 0 +10 -0.002677496 +11 0.004749787 +12 0 +13 -0.00321398 +14 0.006654944 +15 0 +16 -0.003801378 +17 0.009100384 +18 0 +19 -0.005391078 +20 0.01277099 +21 0 +22 -0.008571207 +23 0.01887418 +24 0 +25 -0.01259751 +26 0.03051354 +27 0 +28 -0.01729603 +29 0.05910656 +30 0 +31 -0.01911342 +32 0.168924 +33 0 +34 -0.008855171 +35 0.9501492 +36 0 +37 -4.750818 +38 -0.7646798 +39 -0.3294285 +40 0 +41 -0.2999294 +42 -0.1584735 +43 0 +44 -0.01953394 +45 -0.02047579 +46 0 +47 0.02720038 +48 0.00944025 +49 0 +50 0.009879741 +51 0.005577017 +52 0 +53 -0.006636173 +54 0.001647493 +55 0 +56 -0.01628766 +57 -0.005730655 +58 0 +59 -0.02795497 +60 -0.02576717 + + +Inner cycle number 1: +Max det_pot = 0.006276961 + +Inner cycle number 2: +Max det_pot = 0.00130085 + +Inner cycle number 3: +Max det_pot = 0.001177095 + +Inner cycle number 4: +Max det_pot = 0.001064597 + +Inner cycle number 5: +Max det_pot = 0.0009624004 + +Inner cycle number 6: +Max det_pot = 0.0008696439 + +Inner cycle number 7: +Max det_pot = 0.0007855235 + +Inner cycle number 8: +Max det_pot = 0.0007092911 + +Inner cycle number 9: +Max det_pot = 0.0006402533 + +Inner cycle number 10: +Max det_pot = 0.0005777689 + +Inner cycle number 11: +Max det_pot = 0.0005212467 + +Inner cycle number 12: +Max det_pot = 0.0004701432 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004606103 +1 -0.0004052064 +2 -0.0004296305 +3 -0.0003957953 +4 -0.0002027818 +5 -0.0001294577 +6 1.762215e-05 +7 0.0003992686 +8 0.0006083228 +9 0.0009220397 +10 0.001647426 +11 0.002122931 +12 0.002751464 +13 0.003909339 +14 0.004723338 +15 0.005749146 +16 0.007426808 +17 0.008585696 +18 0.009975034 +19 0.01215369 +20 0.01330694 +21 0.01453219 +22 0.01655343 +23 0.01620992 +24 0.01534722 +25 0.01473365 +26 0.00870397 +27 0.0007963529 +28 -0.008376626 +29 -0.02943007 +30 -0.05470713 +31 -0.08426331 +32 -0.1421067 +33 -0.2072012 +34 -0.2816733 +35 -0.4774766 +36 -0.8152372 +37 -0.5640829 +38 -0.295686 +39 -0.2175434 +40 -0.1394009 +41 -0.06384856 +42 -0.0394544 +43 -0.01506024 +44 -0.002788808 +45 0.001557492 +46 0.005903792 +47 0.004041512 +48 0.002794855 +49 0.001548198 +50 -0.0003108004 +51 -0.001902417 +52 -0.003494033 +53 -0.003355136 +54 -0.005268082 +55 -0.007181028 +56 -0.006820909 +57 -0.009948005 +58 -0.0130751 +59 -0.01255273 +Maximum potential change = 0.001051666 +Maximum charge distribution change = 0.0007806778 + +Current early stop count is: 0 + +Starting outer iteration number: 498 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999296 +2 3.99703 +3 0 +4 3.999723 +5 3.996438 +6 0 +7 4.000217 +8 3.995496 +9 0 +10 4.001539 +11 3.994028 +12 0 +13 4.002069 +14 3.992137 +15 0 +16 4.002668 +17 3.989677 +18 0 +19 4.004254 +20 3.986021 +21 0 +22 4.007448 +23 3.979907 +24 0 +25 4.011469 +26 3.968276 +27 0 +28 4.016173 +29 3.939651 +30 0 +31 4.017971 +32 3.829807 +33 0 +34 4.007707 +35 3.048471 +36 0 +37 33.17289 +38 14.58028 +39 28.75468 +40 0 +41 14.11043 +42 28.5812 +43 0 +44 13.83594 +45 28.44594 +46 0 +47 13.78315 +48 28.41314 +49 0 +50 13.8064 +51 28.4198 +52 0 +53 13.81696 +54 28.42091 +55 0 +56 13.83257 +57 28.43111 +58 0 +59 13.83828 +60 28.44833 + +Charge difference profile (A^-1): +1 -0.0004476019 +2 0.001768409 +3 0 +4 -0.0008662287 +5 0.002346667 +6 0 +7 -0.001368288 +8 0.003302451 +9 0 +10 -0.002681838 +11 0.004757057 +12 0 +13 -0.003220304 +14 0.006662077 +15 0 +16 -0.003810925 +17 0.009108344 +18 0 +19 -0.005405294 +20 0.0127779 +21 0 +22 -0.008590729 +23 0.0188778 +24 0 +25 -0.01262036 +26 0.03052228 +27 0 +28 -0.01731632 +29 0.05913345 +30 0 +31 -0.01912277 +32 0.1689918 +33 0 +34 -0.008849944 +35 0.9503138 +36 0 +37 -4.750316 +38 -0.7639756 +39 -0.3292956 +40 0 +41 -0.3000844 +42 -0.1586281 +43 0 +44 -0.01964347 +45 -0.02055461 +46 0 +47 0.02719359 +48 0.009425457 +49 0 +50 0.009905978 +51 0.005585526 +52 0 +53 -0.006611047 +54 0.001656885 +55 0 +56 -0.01627041 +57 -0.005722509 +58 0 +59 -0.02793746 +60 -0.02575567 + + +Inner cycle number 1: +Max det_pot = 0.006274489 + +Inner cycle number 2: +Max det_pot = 0.001299464 + +Inner cycle number 3: +Max det_pot = 0.001175834 + +Inner cycle number 4: +Max det_pot = 0.001063451 + +Inner cycle number 5: +Max det_pot = 0.0009613598 + +Inner cycle number 6: +Max det_pot = 0.0008686999 + +Inner cycle number 7: +Max det_pot = 0.0007846676 + +Inner cycle number 8: +Max det_pot = 0.0007085158 + +Inner cycle number 9: +Max det_pot = 0.0006395514 + +Inner cycle number 10: +Max det_pot = 0.0005771338 + +Inner cycle number 11: +Max det_pot = 0.0005206724 + +Inner cycle number 12: +Max det_pot = 0.0004696241 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.000456816 +1 -0.0004011706 +2 -0.0004256057 +3 -0.0003916219 +4 -0.0001979722 +5 -0.0001243581 +6 2.319492e-05 +7 0.0004058764 +8 0.0006155555 +9 0.0009300818 +10 0.001656905 +11 0.002133488 +12 0.00276317 +13 0.00392284 +14 0.004737895 +15 0.005764467 +16 0.007443284 +17 0.008601387 +18 0.009988743 +19 0.01216492 +20 0.01331138 +21 0.01452694 +22 0.01653622 +23 0.01617295 +24 0.01528536 +25 0.01464246 +26 0.008571825 +27 0.0006167267 +28 -0.008609243 +29 -0.02972866 +30 -0.05507679 +31 -0.08470744 +32 -0.1426352 +33 -0.2078133 +34 -0.2823657 +35 -0.4782618 +36 -0.8161825 +37 -0.5648688 +38 -0.2963373 +39 -0.2180502 +40 -0.139763 +41 -0.06406364 +42 -0.03960382 +43 -0.015144 +44 -0.002819945 +45 0.001542455 +46 0.005904854 +47 0.004048393 +48 0.002802597 +49 0.0015568 +50 -0.0003069354 +51 -0.001900083 +52 -0.00349323 +53 -0.003359148 +54 -0.005274025 +55 -0.007188902 +56 -0.006832634 +57 -0.009961249 +58 -0.01308986 +59 -0.01257001 +Maximum potential change = 0.00105053 +Maximum charge distribution change = 0.0007824111 + +Current early stop count is: 0 + +Starting outer iteration number: 499 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999298 +2 3.997026 +3 0 +4 3.999726 +5 3.996433 +6 0 +7 4.00022 +8 3.99549 +9 0 +10 4.001543 +11 3.994023 +12 0 +13 4.002075 +14 3.992132 +15 0 +16 4.002678 +17 3.989672 +18 0 +19 4.004268 +20 3.986018 +21 0 +22 4.007467 +23 3.979907 +24 0 +25 4.011492 +26 3.968272 +27 0 +28 4.016194 +29 3.93963 +30 0 +31 4.017981 +32 3.829745 +33 0 +34 4.007702 +35 3.048312 +36 0 +37 33.17238 +38 14.57957 +39 28.75455 +40 0 +41 14.11059 +42 28.58135 +43 0 +44 13.83605 +45 28.44602 +46 0 +47 13.78316 +48 28.41316 +49 0 +50 13.80637 +51 28.41979 +52 0 +53 13.81693 +54 28.4209 +55 0 +56 13.83255 +57 28.4311 +58 0 +59 13.83827 +60 28.44831 + +Charge difference profile (A^-1): +1 -0.0004501066 +2 0.001772586 +3 0 +4 -0.0008689426 +5 0.002352119 +6 0 +7 -0.001371576 +8 0.003308583 +9 0 +10 -0.002686219 +11 0.004761569 +12 0 +13 -0.003226674 +14 0.00666613 +15 0 +16 -0.003820533 +17 0.009112416 +18 0 +19 -0.005419568 +20 0.01278045 +21 0 +22 -0.008610282 +23 0.01887744 +24 0 +25 -0.01264322 +26 0.03052645 +27 0 +28 -0.01733662 +29 0.0591547 +30 0 +31 -0.01913215 +32 0.1690532 +33 0 +34 -0.008844772 +35 0.9504726 +36 0 +37 -4.749814 +38 -0.7632697 +39 -0.3291618 +40 0 +41 -0.3002385 +42 -0.1587822 +43 0 +44 -0.019753 +45 -0.02063349 +46 0 +47 0.02718667 +48 0.009410626 +49 0 +50 0.009932266 +51 0.005594054 +52 0 +53 -0.006585884 +54 0.001666312 +55 0 +56 -0.01625308 +57 -0.005714343 +58 0 +59 -0.02791995 +60 -0.02574417 + + +Inner cycle number 1: +Max det_pot = 0.006272031 + +Inner cycle number 2: +Max det_pot = 0.001298079 + +Inner cycle number 3: +Max det_pot = 0.001174574 + +Inner cycle number 4: +Max det_pot = 0.001062306 + +Inner cycle number 5: +Max det_pot = 0.0009603204 + +Inner cycle number 6: +Max det_pot = 0.0008677568 + +Inner cycle number 7: +Max det_pot = 0.0007838128 + +Inner cycle number 8: +Max det_pot = 0.0007077414 + +Inner cycle number 9: +Max det_pot = 0.0006388503 + +Inner cycle number 10: +Max det_pot = 0.0005764994 + +Inner cycle number 11: +Max det_pot = 0.0005200987 + +Inner cycle number 12: +Max det_pot = 0.0004691055 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004530096 +1 -0.0003971281 +2 -0.0004215703 +3 -0.0003874368 +4 -0.0001931547 +5 -0.0001192464 +6 2.878034e-05 +7 0.0004124921 +8 0.0006228003 +9 0.0009381339 +10 0.001666387 +11 0.002144048 +12 0.002774874 +13 0.003936326 +14 0.00475243 +15 0.005779753 +16 0.007459698 +17 0.008616994 +18 0.01000233 +19 0.01217598 +20 0.01331561 +21 0.01452144 +22 0.01651869 +23 0.01613562 +24 0.0152231 +25 0.01455082 +26 0.008439226 +27 0.0004366518 +28 -0.008842293 +29 -0.03002761 +30 -0.05544672 +31 -0.08515173 +32 -0.1431636 +33 -0.2084252 +34 -0.2830576 +35 -0.4790463 +36 -0.8171269 +37 -0.5656541 +38 -0.2969885 +39 -0.2185569 +40 -0.1401254 +41 -0.06427901 +42 -0.03975349 +43 -0.01522797 +44 -0.002851215 +45 0.001527321 +46 0.005905856 +47 0.004055253 +48 0.00281033 +49 0.001565406 +50 -0.0003030577 +51 -0.001897735 +52 -0.003492413 +53 -0.003363147 +54 -0.005279956 +55 -0.007196765 +56 -0.006844348 +57 -0.009974479 +58 -0.01310461 +59 -0.01258727 +Maximum potential change = 0.001049395 +Maximum charge distribution change = 0.0007843121 + +Current early stop count is: 0 + +Starting outer iteration number: 500 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999301 +2 3.997023 +3 0 +4 3.999729 +5 3.996429 +6 0 +7 4.000223 +8 3.995486 +9 0 +10 4.001548 +11 3.994021 +12 0 +13 4.002081 +14 3.992131 +15 0 +16 4.002687 +17 3.989671 +18 0 +19 4.004282 +20 3.986019 +21 0 +22 4.007487 +23 3.979911 +24 0 +25 4.011514 +26 3.968272 +27 0 +28 4.016214 +29 3.939613 +30 0 +31 4.01799 +32 3.829689 +33 0 +34 4.007697 +35 3.048158 +36 0 +37 33.17188 +38 14.57886 +39 28.75442 +40 0 +41 14.11074 +42 28.58151 +43 0 +44 13.83616 +45 28.4461 +46 0 +47 13.78317 +48 28.41317 +49 0 +50 13.80634 +51 28.41979 +52 0 +53 13.81691 +54 28.42089 +55 0 +56 13.83254 +57 28.43109 +58 0 +59 13.83825 +60 28.4483 + +Charge difference profile (A^-1): +1 -0.0004526402 +2 0.001775165 +3 0 +4 -0.0008716934 +5 0.002355517 +6 0 +7 -0.001374908 +8 0.003312321 +9 0 +10 -0.00269064 +11 0.004763917 +12 0 +13 -0.003233091 +14 0.006667777 +15 0 +16 -0.003830198 +17 0.009113471 +18 0 +19 -0.005433898 +20 0.0127796 +21 0 +22 -0.008629867 +23 0.01887397 +24 0 +25 -0.01266609 +26 0.03052705 +27 0 +28 -0.01735693 +29 0.05917164 +30 0 +31 -0.01914154 +32 0.1691097 +33 0 +34 -0.008839652 +35 0.9506267 +36 0 +37 -4.749309 +38 -0.7625617 +39 -0.329027 +40 0 +41 -0.3003915 +42 -0.1589359 +43 0 +44 -0.01986257 +45 -0.02071246 +46 0 +47 0.02717959 +48 0.009395741 +49 0 +50 0.009958564 +51 0.005602591 +52 0 +53 -0.006560632 +54 0.001675789 +55 0 +56 -0.01623562 +57 -0.005706125 +58 0 +59 -0.02790246 +60 -0.02573267 + + +Inner cycle number 1: +Max det_pot = 0.006269595 + +Inner cycle number 2: +Max det_pot = 0.001296696 + +Inner cycle number 3: +Max det_pot = 0.001173316 + +Inner cycle number 4: +Max det_pot = 0.001061162 + +Inner cycle number 5: +Max det_pot = 0.0009592818 + +Inner cycle number 6: +Max det_pot = 0.0008668146 + +Inner cycle number 7: +Max det_pot = 0.0007829586 + +Inner cycle number 8: +Max det_pot = 0.0007069676 + +Inner cycle number 9: +Max det_pot = 0.0006381498 + +Inner cycle number 10: +Max det_pot = 0.0005758656 + +Inner cycle number 11: +Max det_pot = 0.0005195255 + +Inner cycle number 12: +Max det_pot = 0.0004685874 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004491926 +1 -0.0003930843 +2 -0.0004175248 +3 -0.0003832409 +4 -0.0001883365 +5 -0.0001141234 +6 3.437724e-05 +7 0.0004191074 +8 0.0006300558 +9 0.0009461949 +10 0.001675866 +11 0.002154612 +12 0.002786575 +13 0.003949791 +14 0.004766944 +15 0.005795001 +16 0.00747604 +17 0.008632515 +18 0.01001581 +19 0.01218687 +20 0.01331964 +21 0.01451568 +22 0.01650084 +23 0.01609794 +24 0.01516044 +25 0.01445872 +26 0.008306174 +27 0.0002561276 +28 -0.009075788 +29 -0.03032691 +30 -0.0558169 +31 -0.08559617 +32 -0.1436919 +33 -0.2090369 +34 -0.2837492 +35 -0.4798303 +36 -0.8180702 +37 -0.5664386 +38 -0.2976396 +39 -0.2190637 +40 -0.1404878 +41 -0.06449466 +42 -0.03990339 +43 -0.01531212 +44 -0.002882619 +45 0.00151209 +46 0.005906798 +47 0.004062093 +48 0.002818054 +49 0.001574016 +50 -0.0002991673 +51 -0.001895375 +52 -0.003491583 +53 -0.003367133 +54 -0.005285875 +55 -0.007204617 +56 -0.006856052 +57 -0.009987697 +58 -0.01311934 +59 -0.01260451 +Maximum potential change = 0.001048261 +Maximum charge distribution change = 0.0007867111 + +Current early stop count is: 0 + +Starting outer iteration number: 501 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999304 +2 3.997022 +3 0 +4 3.999732 +5 3.996428 +6 0 +7 4.000227 +8 3.995484 +9 0 +10 4.001552 +11 3.99402 +12 0 +13 4.002088 +14 3.992131 +15 0 +16 4.002697 +17 3.989673 +18 0 +19 4.004297 +20 3.986023 +21 0 +22 4.007507 +23 3.979917 +24 0 +25 4.011537 +26 3.968274 +27 0 +28 4.016234 +29 3.9396 +30 0 +31 4.017999 +32 3.829636 +33 0 +34 4.007692 +35 3.048008 +36 0 +37 33.17137 +38 14.57815 +39 28.75428 +40 0 +41 14.11089 +42 28.58166 +43 0 +44 13.83627 +45 28.44618 +46 0 +47 13.78318 +48 28.41319 +49 0 +50 13.80632 +51 28.41978 +52 0 +53 13.81688 +54 28.42088 +55 0 +56 13.83252 +57 28.43109 +58 0 +59 13.83823 +60 28.44829 + +Charge difference profile (A^-1): +1 -0.0004552011 +2 0.001776473 +3 0 +4 -0.0008744797 +5 0.002357279 +6 0 +7 -0.001378281 +8 0.003314147 +9 0 +10 -0.0026951 +11 0.004764535 +12 0 +13 -0.003239552 +14 0.006667499 +15 0 +16 -0.003839918 +17 0.009112121 +18 0 +19 -0.005448281 +20 0.01277604 +21 0 +22 -0.00864948 +23 0.01886802 +24 0 +25 -0.01268897 +26 0.03052478 +27 0 +28 -0.01737723 +29 0.05918515 +30 0 +31 -0.01915094 +32 0.1691624 +33 0 +34 -0.008834578 +35 0.9507772 +36 0 +37 -4.748801 +38 -0.7618512 +39 -0.3288912 +40 0 +41 -0.3005434 +42 -0.1590891 +43 0 +44 -0.0199721 +45 -0.02079148 +46 0 +47 0.02717242 +48 0.009380792 +49 0 +50 0.009984775 +51 0.005611077 +52 0 +53 -0.006535332 +54 0.001685308 +55 0 +56 -0.01621802 +57 -0.005697838 +58 0 +59 -0.02788494 +60 -0.02572116 + + +Inner cycle number 1: +Max det_pot = 0.006267185 + +Inner cycle number 2: +Max det_pot = 0.001295313 + +Inner cycle number 3: +Max det_pot = 0.001172058 + +Inner cycle number 4: +Max det_pot = 0.001060019 + +Inner cycle number 5: +Max det_pot = 0.0009582439 + +Inner cycle number 6: +Max det_pot = 0.000865873 + +Inner cycle number 7: +Max det_pot = 0.000782105 + +Inner cycle number 8: +Max det_pot = 0.0007061944 + +Inner cycle number 9: +Max det_pot = 0.0006374498 + +Inner cycle number 10: +Max det_pot = 0.0005752323 + +Inner cycle number 11: +Max det_pot = 0.0005189528 + +Inner cycle number 12: +Max det_pot = 0.0004680697 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004453668 +1 -0.0003890433 +2 -0.0004134704 +3 -0.0003790355 +4 -0.0001835227 +5 -0.0001089903 +6 3.998424e-05 +7 0.0004257163 +8 0.0006373208 +9 0.0009542634 +10 0.001685334 +11 0.002165177 +12 0.002798273 +13 0.003963227 +14 0.004781433 +15 0.005810209 +16 0.007492301 +17 0.008647948 +18 0.01002916 +19 0.01219757 +20 0.01332347 +21 0.01450967 +22 0.01648266 +23 0.01605989 +24 0.01509737 +25 0.01436616 +26 0.008172668 +27 7.515344e-05 +28 -0.009309739 +29 -0.03062658 +30 -0.05618735 +31 -0.08604079 +32 -0.1442202 +33 -0.2096483 +34 -0.2844403 +35 -0.4806136 +36 -0.8190125 +37 -0.5672226 +38 -0.2982906 +39 -0.2195705 +40 -0.1408505 +41 -0.06471059 +42 -0.04005353 +43 -0.01539647 +44 -0.002914157 +45 0.001496762 +46 0.005907681 +47 0.004068912 +48 0.00282577 +49 0.001582628 +50 -0.0002952645 +51 -0.001893002 +52 -0.003490739 +53 -0.003371108 +54 -0.005291783 +55 -0.007212458 +56 -0.006867746 +57 -0.0100009 +58 -0.01313406 +59 -0.01262173 +Maximum potential change = 0.001047128 +Maximum charge distribution change = 0.0007894001 + +Current early stop count is: 0 + +Starting outer iteration number: 502 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999306 +2 3.997022 +3 0 +4 3.999734 +5 3.996427 +6 0 +7 4.00023 +8 3.995484 +9 0 +10 4.001557 +11 3.994021 +12 0 +13 4.002094 +14 3.992133 +15 0 +16 4.002707 +17 3.989676 +18 0 +19 4.004311 +20 3.986029 +21 0 +22 4.007526 +23 3.979925 +24 0 +25 4.01156 +26 3.968279 +27 0 +28 4.016255 +29 3.939589 +30 0 +31 4.018009 +32 3.829587 +33 0 +34 4.007687 +35 3.047861 +36 0 +37 33.17086 +38 14.57744 +39 28.75414 +40 0 +41 14.11104 +42 28.58181 +43 0 +44 13.83638 +45 28.44626 +46 0 +47 13.78318 +48 28.4132 +49 0 +50 13.80629 +51 28.41977 +52 0 +53 13.81686 +54 28.42088 +55 0 +56 13.8325 +57 28.43108 +58 0 +59 13.83821 +60 28.44828 + +Charge difference profile (A^-1): +1 -0.0004577888 +2 0.001776702 +3 0 +4 -0.0008773017 +5 0.002357639 +6 0 +7 -0.001381696 +8 0.003314323 +9 0 +10 -0.0026996 +11 0.004763665 +12 0 +13 -0.003246059 +14 0.006665559 +15 0 +16 -0.003849694 +17 0.009108668 +18 0 +19 -0.005462718 +20 0.0127701 +21 0 +22 -0.008669125 +23 0.01885989 +24 0 +25 -0.01271185 +26 0.03051999 +27 0 +28 -0.01739754 +29 0.05919557 +30 0 +31 -0.01916036 +32 0.1692114 +33 0 +34 -0.008829555 +35 0.9509242 +36 0 +37 -4.748292 +38 -0.7611386 +39 -0.3287542 +40 0 +41 -0.3006943 +42 -0.1592419 +43 0 +44 -0.02008154 +45 -0.02087049 +46 0 +47 0.02716521 +48 0.009365787 +49 0 +50 0.0100109 +51 0.005619505 +52 0 +53 -0.006510063 +54 0.001694826 +55 0 +56 -0.0162004 +57 -0.005689543 +58 0 +59 -0.02786742 +60 -0.02570965 + + +Inner cycle number 1: +Max det_pot = 0.006264807 + +Inner cycle number 2: +Max det_pot = 0.001293932 + +Inner cycle number 3: +Max det_pot = 0.001170801 + +Inner cycle number 4: +Max det_pot = 0.001058877 + +Inner cycle number 5: +Max det_pot = 0.0009572069 + +Inner cycle number 6: +Max det_pot = 0.0008649323 + +Inner cycle number 7: +Max det_pot = 0.0007812522 + +Inner cycle number 8: +Max det_pot = 0.0007054219 + +Inner cycle number 9: +Max det_pot = 0.0006367504 + +Inner cycle number 10: +Max det_pot = 0.0005745995 + +Inner cycle number 11: +Max det_pot = 0.0005183805 + +Inner cycle number 12: +Max det_pot = 0.0004675525 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004415338 +1 -0.0003850082 +2 -0.0004094079 +3 -0.0003748217 +4 -0.0001787174 +5 -0.0001038484 +6 4.559982e-05 +7 0.0004323139 +8 0.0006445937 +9 0.0009623382 +10 0.001694788 +11 0.002175742 +12 0.002809965 +13 0.003976629 +14 0.004795896 +15 0.005825375 +16 0.007508475 +17 0.008663291 +18 0.01004239 +19 0.01220809 +20 0.01332708 +21 0.0145034 +22 0.01646414 +23 0.01602149 +24 0.0150339 +25 0.01427313 +26 0.008038707 +27 -0.0001062719 +28 -0.009544153 +29 -0.0309266 +30 -0.05655806 +31 -0.08648558 +32 -0.1447485 +33 -0.2102595 +34 -0.2851311 +35 -0.4813963 +36 -0.8199538 +37 -0.5680058 +38 -0.2989415 +39 -0.2200774 +40 -0.1412133 +41 -0.06492681 +42 -0.04020391 +43 -0.01548101 +44 -0.00294583 +45 0.001481337 +46 0.005908503 +47 0.00407571 +48 0.002833476 +49 0.001591243 +50 -0.0002913491 +51 -0.001890616 +52 -0.003489882 +53 -0.003375069 +54 -0.005297679 +55 -0.007220288 +56 -0.006879429 +57 -0.01001409 +58 -0.01314876 +59 -0.01263894 +Maximum potential change = 0.001045996 +Maximum charge distribution change = 0.0007918451 + +Current early stop count is: 0 + +Starting outer iteration number: 503 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999309 +2 3.997023 +3 0 +4 3.999737 +5 3.996428 +6 0 +7 4.000234 +8 3.995486 +9 0 +10 4.001561 +11 3.994024 +12 0 +13 4.002101 +14 3.992137 +15 0 +16 4.002717 +17 3.989682 +18 0 +19 4.004326 +20 3.986037 +21 0 +22 4.007546 +23 3.979935 +24 0 +25 4.011583 +26 3.968286 +27 0 +28 4.016275 +29 3.939582 +30 0 +31 4.018018 +32 3.829542 +33 0 +34 4.007682 +35 3.047717 +36 0 +37 33.17035 +38 14.57673 +39 28.75401 +40 0 +41 14.11119 +42 28.58196 +43 0 +44 13.83649 +45 28.44634 +46 0 +47 13.78319 +48 28.41322 +49 0 +50 13.80626 +51 28.41976 +52 0 +53 13.81683 +54 28.42087 +55 0 +56 13.83248 +57 28.43107 +58 0 +59 13.8382 +60 28.44827 + +Charge difference profile (A^-1): +1 -0.0004604032 +2 0.001775928 +3 0 +4 -0.0008801601 +5 0.002356674 +6 0 +7 -0.001385155 +8 0.003312909 +9 0 +10 -0.002704141 +11 0.004761367 +12 0 +13 -0.003252613 +14 0.006662019 +15 0 +16 -0.003859527 +17 0.009103166 +18 0 +19 -0.00547721 +20 0.01276181 +21 0 +22 -0.008688803 +23 0.01884962 +24 0 +25 -0.01273474 +26 0.03051265 +27 0 +28 -0.01741785 +29 0.05920287 +30 0 +31 -0.01916979 +32 0.1692569 +33 0 +34 -0.008824585 +35 0.9510679 +36 0 +37 -4.747781 +38 -0.7604238 +39 -0.3286163 +40 0 +41 -0.3008441 +42 -0.1593943 +43 0 +44 -0.02019086 +45 -0.02094947 +46 0 +47 0.02715795 +48 0.009350735 +49 0 +50 0.01003701 +51 0.005627913 +52 0 +53 -0.006484834 +54 0.001704323 +55 0 +56 -0.01618283 +57 -0.005681281 +58 0 +59 -0.02784991 +60 -0.02569814 + + +Inner cycle number 1: +Max det_pot = 0.006262465 + +Inner cycle number 2: +Max det_pot = 0.001292552 + +Inner cycle number 3: +Max det_pot = 0.001169546 + +Inner cycle number 4: +Max det_pot = 0.001057736 + +Inner cycle number 5: +Max det_pot = 0.0009561709 + +Inner cycle number 6: +Max det_pot = 0.0008639924 + +Inner cycle number 7: +Max det_pot = 0.0007804003 + +Inner cycle number 8: +Max det_pot = 0.0007046501 + +Inner cycle number 9: +Max det_pot = 0.0006360517 + +Inner cycle number 10: +Max det_pot = 0.0005739673 + +Inner cycle number 11: +Max det_pot = 0.0005178089 + +Inner cycle number 12: +Max det_pot = 0.0004670358 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004376955 +1 -0.0003809817 +2 -0.0004053386 +3 -0.0003706012 +4 -0.0001739244 +5 -9.869927e-05 +6 5.122231e-05 +7 0.0004388956 +8 0.0006518727 +9 0.0009704174 +10 0.001704225 +11 0.002186306 +12 0.00282165 +13 0.003989994 +14 0.004810331 +15 0.005840496 +16 0.007524556 +17 0.008678541 +18 0.01005549 +19 0.0122184 +20 0.01333049 +21 0.01449687 +22 0.01644528 +23 0.01598273 +24 0.01497003 +25 0.01417962 +26 0.007904289 +27 -0.0002881499 +28 -0.009779037 +29 -0.03122698 +30 -0.05692903 +31 -0.08693056 +32 -0.1452768 +33 -0.2108705 +34 -0.2858215 +35 -0.4821784 +36 -0.820894 +37 -0.5687884 +38 -0.2995923 +39 -0.2205843 +40 -0.1415763 +41 -0.06514331 +42 -0.04035453 +43 -0.01556575 +44 -0.002977636 +45 0.001465815 +46 0.005909266 +47 0.004082487 +48 0.002841174 +49 0.00159986 +50 -0.0002874212 +51 -0.001888216 +52 -0.003489012 +53 -0.003379019 +54 -0.005303562 +55 -0.007228106 +56 -0.006891101 +57 -0.01002727 +58 -0.01316344 +59 -0.01265612 +Maximum potential change = 0.001044865 +Maximum charge distribution change = 0.0007941762 + +Current early stop count is: 0 + +Starting outer iteration number: 504 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999311 +2 3.997025 +3 0 +4 3.99974 +5 3.996431 +6 0 +7 4.000237 +8 3.995489 +9 0 +10 4.001566 +11 3.994028 +12 0 +13 4.002108 +14 3.992142 +15 0 +16 4.002727 +17 3.98969 +18 0 +19 4.00434 +20 3.986048 +21 0 +22 4.007566 +23 3.979948 +24 0 +25 4.011606 +26 3.968297 +27 0 +28 4.016295 +29 3.939579 +30 0 +31 4.018028 +32 3.829501 +33 0 +34 4.007677 +35 3.047578 +36 0 +37 33.16984 +38 14.57601 +39 28.75387 +40 0 +41 14.11134 +42 28.58212 +43 0 +44 13.8366 +45 28.44642 +46 0 +47 13.7832 +48 28.41323 +49 0 +50 13.80624 +51 28.41975 +52 0 +53 13.81681 +54 28.42086 +55 0 +56 13.83247 +57 28.43106 +58 0 +59 13.83818 +60 28.44826 + +Charge difference profile (A^-1): +1 -0.0004630449 +2 0.001774012 +3 0 +4 -0.0008830573 +5 0.002354146 +6 0 +7 -0.001388661 +8 0.003309567 +9 0 +10 -0.002708727 +11 0.004757328 +12 0 +13 -0.003259218 +14 0.006656526 +15 0 +16 -0.003869425 +17 0.009095137 +18 0 +19 -0.005491766 +20 0.01275053 +21 0 +22 -0.008708522 +23 0.01883659 +24 0 +25 -0.01275766 +26 0.03050192 +27 0 +28 -0.01743818 +29 0.05920607 +30 0 +31 -0.01917927 +32 0.1692975 +33 0 +34 -0.008819683 +35 0.9512072 +36 0 +37 -4.747267 +38 -0.759707 +39 -0.3284775 +40 0 +41 -0.3009929 +42 -0.1595462 +43 0 +44 -0.02030002 +45 -0.02102841 +46 0 +47 0.02715066 +48 0.009335645 +49 0 +50 0.01006318 +51 0.00563635 +52 0 +53 -0.006459633 +54 0.001713788 +55 0 +56 -0.01616537 +57 -0.005673073 +58 0 +59 -0.02783244 +60 -0.02568665 + + +Inner cycle number 1: +Max det_pot = 0.006260168 + +Inner cycle number 2: +Max det_pot = 0.001291173 + +Inner cycle number 3: +Max det_pot = 0.001168291 + +Inner cycle number 4: +Max det_pot = 0.001056596 + +Inner cycle number 5: +Max det_pot = 0.0009551359 + +Inner cycle number 6: +Max det_pot = 0.0008630535 + +Inner cycle number 7: +Max det_pot = 0.0007795492 + +Inner cycle number 8: +Max det_pot = 0.0007038791 + +Inner cycle number 9: +Max det_pot = 0.0006353538 + +Inner cycle number 10: +Max det_pot = 0.0005733358 + +Inner cycle number 11: +Max det_pot = 0.0005172378 + +Inner cycle number 12: +Max det_pot = 0.0004665196 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004338539 +1 -0.0003769674 +2 -0.0004012638 +3 -0.0003663754 +4 -0.0001691482 +5 -9.354454e-05 +6 5.684977e-05 +7 0.0004454556 +8 0.0006591558 +9 0.0009784994 +10 0.001713637 +11 0.002196867 +12 0.002833324 +13 0.004003313 +14 0.004824736 +15 0.005855571 +16 0.007540536 +17 0.008693696 +18 0.01006847 +19 0.01222851 +20 0.01333368 +21 0.01449007 +22 0.01642607 +23 0.0159436 +24 0.01490575 +25 0.01408562 +26 0.007769413 +27 -0.0004704827 +28 -0.0100144 +29 -0.03152772 +30 -0.05730027 +31 -0.08737575 +32 -0.145805 +33 -0.2114813 +34 -0.2865115 +35 -0.4829599 +36 -0.8218333 +37 -0.5695703 +38 -0.3002429 +39 -0.2210912 +40 -0.1419394 +41 -0.06536009 +42 -0.04050539 +43 -0.01565068 +44 -0.003009577 +45 0.001450196 +46 0.005909969 +47 0.004089243 +48 0.002848862 +49 0.001608481 +50 -0.0002834809 +51 -0.001885804 +52 -0.003488128 +53 -0.003382955 +54 -0.005309435 +55 -0.007235914 +56 -0.006902764 +57 -0.01004044 +58 -0.01317811 +59 -0.01267329 +Maximum potential change = 0.001043735 +Maximum charge distribution change = 0.0007964642 + +Current early stop count is: 0 + +Starting outer iteration number: 505 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999314 +2 3.997029 +3 0 +4 3.999743 +5 3.996436 +6 0 +7 4.000241 +8 3.995496 +9 0 +10 4.00157 +11 3.994035 +12 0 +13 4.002114 +14 3.992151 +15 0 +16 4.002737 +17 3.989703 +18 0 +19 4.004355 +20 3.986065 +21 0 +22 4.007585 +23 3.979967 +24 0 +25 4.011629 +26 3.968315 +27 0 +28 4.016316 +29 3.939584 +30 0 +31 4.018037 +32 3.829471 +33 0 +34 4.007672 +35 3.047448 +36 0 +37 33.16932 +38 14.57529 +39 28.75373 +40 0 +41 14.11149 +42 28.58227 +43 0 +44 13.83671 +45 28.4465 +46 0 +47 13.7832 +48 28.41325 +49 0 +50 13.80621 +51 28.41974 +52 0 +53 13.81678 +54 28.42085 +55 0 +56 13.83245 +57 28.43105 +58 0 +59 13.83816 +60 28.44825 + +Charge difference profile (A^-1): +1 -0.0004657216 +2 0.001770075 +3 0 +4 -0.0008860075 +5 0.002348714 +6 0 +7 -0.001392235 +8 0.003302495 +9 0 +10 -0.002713373 +11 0.004749903 +12 0 +13 -0.003265893 +14 0.006647226 +15 0 +16 -0.00387942 +17 0.009082121 +18 0 +19 -0.005506425 +20 0.01273315 +21 0 +22 -0.008728316 +23 0.01881782 +24 0 +25 -0.01278063 +26 0.03048388 +27 0 +28 -0.01745861 +29 0.05920054 +30 0 +31 -0.01918887 +32 0.1693276 +33 0 +34 -0.00881491 +35 0.9513373 +36 0 +37 -4.746753 +38 -0.7589885 +39 -0.3283379 +40 0 +41 -0.3011407 +42 -0.1596976 +43 0 +44 -0.02040891 +45 -0.02110722 +46 0 +47 0.02714339 +48 0.009320553 +49 0 +50 0.01008963 +51 0.005644942 +52 0 +53 -0.006434434 +54 0.001723202 +55 0 +56 -0.01614808 +57 -0.005664944 +58 0 +59 -0.02781502 +60 -0.02567523 + + +Inner cycle number 1: +Max det_pot = 0.006257943 + +Inner cycle number 2: +Max det_pot = 0.001289796 + +Inner cycle number 3: +Max det_pot = 0.001167039 + +Inner cycle number 4: +Max det_pot = 0.001055458 + +Inner cycle number 5: +Max det_pot = 0.0009541024 + +Inner cycle number 6: +Max det_pot = 0.0008621159 + +Inner cycle number 7: +Max det_pot = 0.0007786993 + +Inner cycle number 8: +Max det_pot = 0.0007031092 + +Inner cycle number 9: +Max det_pot = 0.0006346568 + +Inner cycle number 10: +Max det_pot = 0.0005727052 + +Inner cycle number 11: +Max det_pot = 0.0005166676 + +Inner cycle number 12: +Max det_pot = 0.0004660041 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004300118 +1 -0.0003729719 +2 -0.0003971852 +3 -0.0003621466 +4 -0.0001643987 +5 -8.838665e-05 +6 6.247938e-05 +7 0.0004519813 +8 0.0006664402 +9 0.0009865815 +10 0.001723015 +11 0.002207421 +12 0.002844986 +13 0.004016575 +14 0.004839108 +15 0.005870594 +16 0.007556397 +17 0.00870875 +18 0.01008131 +19 0.0122384 +20 0.01333665 +21 0.01448301 +22 0.0164065 +23 0.0159041 +24 0.01484105 +25 0.01399111 +26 0.007634074 +27 -0.000653275 +28 -0.01025028 +29 -0.03182883 +30 -0.05767178 +31 -0.08782117 +32 -0.1463332 +33 -0.2120918 +34 -0.2872013 +35 -0.4837408 +36 -0.8227715 +37 -0.5703516 +38 -0.3008935 +39 -0.2215981 +40 -0.1423027 +41 -0.06557716 +42 -0.04065648 +43 -0.0157358 +44 -0.003041652 +45 0.00143448 +46 0.005910611 +47 0.004095977 +48 0.002856541 +49 0.001617105 +50 -0.000279528 +51 -0.001883379 +52 -0.003487231 +53 -0.00338688 +54 -0.005315295 +55 -0.00724371 +56 -0.006914415 +57 -0.01005359 +58 -0.01319277 +59 -0.01269044 +Maximum potential change = 0.001042607 +Maximum charge distribution change = 0.0007983551 + +Current early stop count is: 0 + +Starting outer iteration number: 506 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999317 +2 3.99704 +3 0 +4 3.999746 +5 3.996452 +6 0 +7 4.000244 +8 3.995517 +9 0 +10 4.001575 +11 3.994055 +12 0 +13 4.002121 +14 3.992175 +15 0 +16 4.002747 +17 3.989735 +18 0 +19 4.00437 +20 3.986106 +21 0 +22 4.007606 +23 3.980008 +24 0 +25 4.011652 +26 3.968362 +27 0 +28 4.016337 +29 3.939624 +30 0 +31 4.018047 +32 3.829483 +33 0 +34 4.007668 +35 3.047353 +36 0 +37 33.16881 +38 14.57457 +39 28.75359 +40 0 +41 14.11163 +42 28.58242 +43 0 +44 13.83682 +45 28.44657 +46 0 +47 13.78321 +48 28.41326 +49 0 +50 13.80618 +51 28.41973 +52 0 +53 13.81676 +54 28.42084 +55 0 +56 13.83243 +57 28.43105 +58 0 +59 13.83815 +60 28.44823 + +Charge difference profile (A^-1): +1 -0.0004684943 +2 0.001759089 +3 0 +4 -0.0008891056 +5 0.002332776 +6 0 +7 -0.00139601 +8 0.003281543 +9 0 +10 -0.002718179 +11 0.004729839 +12 0 +13 -0.003272758 +14 0.006623703 +15 0 +16 -0.003889709 +17 0.009050306 +18 0 +19 -0.005521404 +20 0.0126922 +21 0 +22 -0.00874838 +23 0.01877675 +24 0 +25 -0.01280388 +26 0.03043668 +27 0 +28 -0.01747954 +29 0.05916048 +30 0 +31 -0.01919905 +32 0.169316 +33 0 +34 -0.0088106 +35 0.9514318 +36 0 +37 -4.746241 +38 -0.758271 +39 -0.3281987 +40 0 +41 -0.3012875 +42 -0.1598485 +43 0 +44 -0.02051729 +45 -0.02118576 +46 0 +47 0.02713626 +48 0.009305643 +49 0 +50 0.0101175 +51 0.005654368 +52 0 +53 -0.006408937 +54 0.001732603 +55 0 +56 -0.01613061 +57 -0.005656642 +58 0 +59 -0.02779761 +60 -0.02566402 + + +Inner cycle number 1: +Max det_pot = 0.006255925 + +Inner cycle number 2: +Max det_pot = 0.001288425 + +Inner cycle number 3: +Max det_pot = 0.001165791 + +Inner cycle number 4: +Max det_pot = 0.001054324 + +Inner cycle number 5: +Max det_pot = 0.000953073 + +Inner cycle number 6: +Max det_pot = 0.000861182 + +Inner cycle number 7: +Max det_pot = 0.0007778527 + +Inner cycle number 8: +Max det_pot = 0.0007023424 + +Inner cycle number 9: +Max det_pot = 0.0006339626 + +Inner cycle number 10: +Max det_pot = 0.0005720771 + +Inner cycle number 11: +Max det_pot = 0.0005160996 + +Inner cycle number 12: +Max det_pot = 0.0004654907 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004261755 +1 -0.0003690219 +2 -0.0003931071 +3 -0.0003579204 +4 -0.0001597155 +5 -8.323152e-05 +6 6.810375e-05 +7 0.0004584197 +8 0.0006737185 +9 0.0009946566 +10 0.001732309 +11 0.002217962 +12 0.002856628 +13 0.004029725 +14 0.004853438 +15 0.005885556 +16 0.007572068 +17 0.008723695 +18 0.010094 +19 0.01224796 +20 0.0133394 +21 0.01447567 +22 0.01638646 +23 0.01586423 +24 0.01477593 +25 0.01389597 +26 0.007498259 +27 -0.0008365434 +28 -0.01048679 +29 -0.03213031 +30 -0.05804358 +31 -0.08826699 +32 -0.1468613 +33 -0.2127022 +34 -0.2878909 +35 -0.4845213 +36 -0.8237087 +37 -0.5711322 +38 -0.301544 +39 -0.2221051 +40 -0.1426662 +41 -0.0657945 +42 -0.04080781 +43 -0.01582111 +44 -0.003073861 +45 0.001418667 +46 0.005911195 +47 0.004102691 +48 0.002864213 +49 0.001625734 +50 -0.0002755621 +51 -0.001880941 +52 -0.00348632 +53 -0.003390792 +54 -0.005321144 +55 -0.007251496 +56 -0.006926057 +57 -0.01006673 +58 -0.0132074 +59 -0.01270756 +Maximum potential change = 0.001041483 +Maximum charge distribution change = 0.0007972411 + +Current early stop count is: 0 + +Starting outer iteration number: 507 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99932 +2 3.997052 +3 0 +4 3.999749 +5 3.99647 +6 0 +7 4.000248 +8 3.99554 +9 0 +10 4.00158 +11 3.994077 +12 0 +13 4.002128 +14 3.9922 +15 0 +16 4.002757 +17 3.989769 +18 0 +19 4.004385 +20 3.98615 +21 0 +22 4.007626 +23 3.980052 +24 0 +25 4.011676 +26 3.968412 +27 0 +28 4.016358 +29 3.939668 +30 0 +31 4.018058 +32 3.829499 +33 0 +34 4.007664 +35 3.047263 +36 0 +37 33.1683 +38 14.57385 +39 28.75345 +40 0 +41 14.11178 +42 28.58257 +43 0 +44 13.83693 +45 28.44665 +46 0 +47 13.78322 +48 28.41328 +49 0 +50 13.80616 +51 28.41972 +52 0 +53 13.81673 +54 28.42083 +55 0 +56 13.83241 +57 28.43103 +58 0 +59 13.83813 +60 28.44822 + +Charge difference profile (A^-1): +1 -0.0004714145 +2 0.001746856 +3 0 +4 -0.000892373 +5 0.002315199 +6 0 +7 -0.00139997 +8 0.00325864 +9 0 +10 -0.00272317 +11 0.004708081 +12 0 +13 -0.003279818 +14 0.006598247 +15 0 +16 -0.003900211 +17 0.009015907 +18 0 +19 -0.005536607 +20 0.01264837 +21 0 +22 -0.00876865 +23 0.01873314 +24 0 +25 -0.01282733 +26 0.03038656 +27 0 +28 -0.01750066 +29 0.05911645 +30 0 +31 -0.01920946 +32 0.1692998 +33 0 +34 -0.008806553 +35 0.9515222 +36 0 +37 -4.745728 +38 -0.7575534 +39 -0.3280595 +40 0 +41 -0.3014331 +42 -0.1599991 +43 0 +44 -0.02062841 +45 -0.0212661 +46 0 +47 0.02712748 +48 0.009290657 +49 0 +50 0.01014604 +51 0.00566415 +52 0 +53 -0.00638241 +54 0.001742961 +55 0 +56 -0.01610802 +57 -0.005645606 +58 0 +59 -0.02777913 +60 -0.02565264 + + +Inner cycle number 1: +Max det_pot = 0.006254052 + +Inner cycle number 2: +Max det_pot = 0.001287055 + +Inner cycle number 3: +Max det_pot = 0.001164545 + +Inner cycle number 4: +Max det_pot = 0.001053191 + +Inner cycle number 5: +Max det_pot = 0.0009520449 + +Inner cycle number 6: +Max det_pot = 0.0008602494 + +Inner cycle number 7: +Max det_pot = 0.0007770073 + +Inner cycle number 8: +Max det_pot = 0.0007015766 + +Inner cycle number 9: +Max det_pot = 0.0006332693 + +Inner cycle number 10: +Max det_pot = 0.0005714499 + +Inner cycle number 11: +Max det_pot = 0.0005155324 + +Inner cycle number 12: +Max det_pot = 0.0004649781 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004223499 +1 -0.0003651172 +2 -0.0003890326 +3 -0.000353701 +4 -0.0001550971 +5 -7.808321e-05 +6 7.37179e-05 +7 0.0004647739 +8 0.0006809859 +9 0.00100272 +10 0.001741523 +11 0.002228485 +12 0.002868244 +13 0.004042767 +14 0.004867721 +15 0.00590045 +16 0.007587551 +17 0.008738522 +18 0.01010654 +19 0.01225721 +20 0.0133419 +21 0.01446804 +22 0.01636598 +23 0.01582397 +24 0.01471037 +25 0.01380023 +26 0.007361961 +27 -0.001020297 +28 -0.01072394 +29 -0.03243218 +30 -0.05841569 +31 -0.08871319 +32 -0.1473895 +33 -0.2133123 +34 -0.2885804 +35 -0.4853013 +36 -0.824645 +37 -0.5719122 +38 -0.3021943 +39 -0.222612 +40 -0.1430298 +41 -0.06601212 +42 -0.04095937 +43 -0.01590662 +44 -0.003106205 +45 0.001402756 +46 0.005911716 +47 0.004109383 +48 0.002871876 +49 0.001634369 +50 -0.000271583 +51 -0.001878489 +52 -0.003485394 +53 -0.003394691 +54 -0.005326978 +55 -0.007259264 +56 -0.006937686 +57 -0.01007985 +58 -0.01322202 +59 -0.01272468 +Maximum potential change = 0.00104036 +Maximum charge distribution change = 0.0007973519 + +Current early stop count is: 0 + +Starting outer iteration number: 508 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999322 +2 3.997044 +3 0 +4 3.999752 +5 3.996457 +6 0 +7 4.000252 +8 3.995522 +9 0 +10 4.001585 +11 3.994062 +12 0 +13 4.002135 +14 3.992184 +15 0 +16 4.002767 +17 3.989748 +18 0 +19 4.004399 +20 3.986124 +21 0 +22 4.007645 +23 3.980029 +24 0 +25 4.011698 +26 3.968374 +27 0 +28 4.016377 +29 3.939608 +30 0 +31 4.018066 +32 3.829388 +33 0 +34 4.007658 +35 3.047065 +36 0 +37 33.16776 +38 14.57312 +39 28.7533 +40 0 +41 14.11192 +42 28.58272 +43 0 +44 13.83704 +45 28.44673 +46 0 +47 13.78323 +48 28.4133 +49 0 +50 13.80613 +51 28.41972 +52 0 +53 13.81671 +54 28.42082 +55 0 +56 13.83239 +57 28.43103 +58 0 +59 13.83811 +60 28.44821 + +Charge difference profile (A^-1): +1 -0.0004740586 +2 0.001754428 +3 0 +4 -0.0008952535 +5 0.002327783 +6 0 +7 -0.001403405 +8 0.003276249 +9 0 +10 -0.002727781 +11 0.0047233 +12 0 +13 -0.003286423 +14 0.006614408 +15 0 +16 -0.003909965 +17 0.009036778 +18 0 +19 -0.005550974 +20 0.01267474 +21 0 +22 -0.008788173 +23 0.01875632 +24 0 +25 -0.0128499 +26 0.03042488 +27 0 +28 -0.01752018 +29 0.05917672 +30 0 +31 -0.01921806 +32 0.1694104 +33 0 +34 -0.008801243 +35 0.9517197 +36 0 +37 -4.745193 +38 -0.7568204 +39 -0.3279136 +40 0 +41 -0.3015773 +42 -0.1601493 +43 0 +44 -0.02073863 +45 -0.02134598 +46 0 +47 0.02711896 +48 0.009274876 +49 0 +50 0.0101694 +51 0.005670975 +52 0 +53 -0.006357702 +54 0.001752625 +55 0 +56 -0.01608982 +57 -0.00563712 +58 0 +59 -0.0277614 +60 -0.02564077 + + +Inner cycle number 1: +Max det_pot = 0.006251804 + +Inner cycle number 2: +Max det_pot = 0.001285673 + +Inner cycle number 3: +Max det_pot = 0.001163287 + +Inner cycle number 4: +Max det_pot = 0.001052049 + +Inner cycle number 5: +Max det_pot = 0.0009510072 + +Inner cycle number 6: +Max det_pot = 0.0008593081 + +Inner cycle number 7: +Max det_pot = 0.000776154 + +Inner cycle number 8: +Max det_pot = 0.0007008036 + +Inner cycle number 9: +Max det_pot = 0.0006325696 + +Inner cycle number 10: +Max det_pot = 0.0005708168 + +Inner cycle number 11: +Max det_pot = 0.0005149599 + +Inner cycle number 12: +Max det_pot = 0.0004644606 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004185238 +1 -0.0003611736 +2 -0.0003849557 +3 -0.0003494784 +4 -0.0001504159 +5 -7.29327e-05 +6 7.933524e-05 +7 0.0004712148 +8 0.0006882543 +9 0.001010784 +10 0.001750812 +11 0.002239001 +12 0.002879848 +13 0.004055874 +14 0.00488197 +15 0.005915295 +16 0.007603081 +17 0.008753249 +18 0.01011894 +19 0.01226645 +20 0.01334419 +21 0.01446015 +22 0.01634532 +23 0.01578334 +24 0.01464441 +25 0.01370424 +26 0.007225205 +27 -0.001204497 +28 -0.01096127 +29 -0.03273442 +30 -0.05878805 +31 -0.08915923 +32 -0.1479177 +33 -0.2139223 +34 -0.2892692 +35 -0.4860805 +36 -0.8255801 +37 -0.5726914 +38 -0.3028445 +39 -0.223119 +40 -0.1433935 +41 -0.06623002 +42 -0.04111117 +43 -0.01599232 +44 -0.003138684 +45 0.001386746 +46 0.005912176 +47 0.004116054 +48 0.002879528 +49 0.001643003 +50 -0.0002675926 +51 -0.001876024 +52 -0.003484456 +53 -0.003398577 +54 -0.005332799 +55 -0.007267021 +56 -0.006949305 +57 -0.01009297 +58 -0.01323663 +59 -0.01274177 +Maximum potential change = 0.001039227 +Maximum charge distribution change = 0.0008143576 + +Current early stop count is: 0 + +Starting outer iteration number: 509 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999325 +2 3.997047 +3 0 +4 3.999755 +5 3.99646 +6 0 +7 4.000255 +8 3.995525 +9 0 +10 4.00159 +11 3.994065 +12 0 +13 4.002142 +14 3.992189 +15 0 +16 4.002777 +17 3.989754 +18 0 +19 4.004414 +20 3.986131 +21 0 +22 4.007665 +23 3.980037 +24 0 +25 4.011721 +26 3.968377 +27 0 +28 4.016397 +29 3.939597 +30 0 +31 4.018076 +32 3.829337 +33 0 +34 4.007654 +35 3.046919 +36 0 +37 33.16723 +38 14.57239 +39 28.75316 +40 0 +41 14.11207 +42 28.58287 +43 0 +44 13.83715 +45 28.44681 +46 0 +47 13.78324 +48 28.41331 +49 0 +50 13.80611 +51 28.41971 +52 0 +53 13.81668 +54 28.42081 +55 0 +56 13.83237 +57 28.43102 +58 0 +59 13.83809 +60 28.4482 + +Charge difference profile (A^-1): +1 -0.0004767966 +2 0.001751651 +3 0 +4 -0.000898285 +5 0.002325051 +6 0 +7 -0.001407054 +8 0.003273751 +9 0 +10 -0.002732537 +11 0.004720246 +12 0 +13 -0.003293213 +14 0.006609996 +15 0 +16 -0.003920039 +17 0.009030469 +18 0 +19 -0.005565688 +20 0.01266722 +21 0 +22 -0.008807966 +23 0.01874748 +24 0 +25 -0.01287275 +26 0.03042157 +27 0 +28 -0.01754027 +29 0.05918756 +30 0 +31 -0.01922734 +32 0.1694614 +33 0 +34 -0.008796422 +35 0.9518663 +36 0 +37 -4.744665 +38 -0.7560896 +39 -0.3277686 +40 0 +41 -0.3017206 +42 -0.1602989 +43 0 +44 -0.02084754 +45 -0.02142509 +46 0 +47 0.02711106 +48 0.009259395 +49 0 +50 0.01019471 +51 0.005678898 +52 0 +53 -0.00633277 +54 0.001762087 +55 0 +56 -0.01607239 +57 -0.005628951 +58 0 +59 -0.02774395 +60 -0.02562922 + + +Inner cycle number 1: +Max det_pot = 0.006249647 + +Inner cycle number 2: +Max det_pot = 0.001284297 + +Inner cycle number 3: +Max det_pot = 0.001162036 + +Inner cycle number 4: +Max det_pot = 0.001050911 + +Inner cycle number 5: +Max det_pot = 0.0009499744 + +Inner cycle number 6: +Max det_pot = 0.0008583712 + +Inner cycle number 7: +Max det_pot = 0.0007753048 + +Inner cycle number 8: +Max det_pot = 0.0007000344 + +Inner cycle number 9: +Max det_pot = 0.0006318732 + +Inner cycle number 10: +Max det_pot = 0.0005701868 + +Inner cycle number 11: +Max det_pot = 0.0005143901 + +Inner cycle number 12: +Max det_pot = 0.0004639456 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004147021 +1 -0.0003572441 +2 -0.0003808795 +3 -0.0003452571 +4 -0.0001457506 +5 -6.778396e-05 +6 8.495004e-05 +7 0.0004776383 +8 0.0006955189 +9 0.001018843 +10 0.001760082 +11 0.002249507 +12 0.002891433 +13 0.004068942 +14 0.004896178 +15 0.005930082 +16 0.007618515 +17 0.008767868 +18 0.01013121 +19 0.01227549 +20 0.01334625 +21 0.01445199 +22 0.01632434 +23 0.01574234 +24 0.01457804 +25 0.01360779 +26 0.007087986 +27 -0.001389155 +28 -0.01119905 +29 -0.03303702 +30 -0.05916068 +31 -0.08960543 +32 -0.1484458 +33 -0.214532 +34 -0.2899575 +35 -0.4868591 +36 -0.8265143 +37 -0.57347 +38 -0.3034946 +39 -0.223626 +40 -0.1437574 +41 -0.0664482 +42 -0.04126321 +43 -0.01607822 +44 -0.003171297 +45 0.001370639 +46 0.005912575 +47 0.004122703 +48 0.002887171 +49 0.001651638 +50 -0.00026359 +51 -0.001873547 +52 -0.003483505 +53 -0.003402452 +54 -0.005338609 +55 -0.007274767 +56 -0.006960913 +57 -0.01010607 +58 -0.01325122 +59 -0.01275884 +Maximum potential change = 0.0010381 +Maximum charge distribution change = 0.0008120312 + +Current early stop count is: 0 + +Starting outer iteration number: 510 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999328 +2 3.997056 +3 0 +4 3.999759 +5 3.996472 +6 0 +7 4.000259 +8 3.995539 +9 0 +10 4.001595 +11 3.994078 +12 0 +13 4.002149 +14 3.992205 +15 0 +16 4.002787 +17 3.989776 +18 0 +19 4.004429 +20 3.986157 +21 0 +22 4.007685 +23 3.980064 +24 0 +25 4.011744 +26 3.968402 +27 0 +28 4.016418 +29 3.939613 +30 0 +31 4.018085 +32 3.829318 +33 0 +34 4.007649 +35 3.046799 +36 0 +37 33.16671 +38 14.57166 +39 28.75301 +40 0 +41 14.11221 +42 28.58302 +43 0 +44 13.83726 +45 28.44689 +46 0 +47 13.78324 +48 28.41333 +49 0 +50 13.80608 +51 28.4197 +52 0 +53 13.81666 +54 28.4208 +55 0 +56 13.83236 +57 28.43101 +58 0 +59 13.83807 +60 28.44819 + +Charge difference profile (A^-1): +1 -0.0004796413 +2 0.001742598 +3 0 +4 -0.0009014636 +5 0.002313349 +6 0 +7 -0.001410887 +8 0.003259817 +9 0 +10 -0.002737444 +11 0.004706892 +12 0 +13 -0.003300178 +14 0.006593964 +15 0 +16 -0.003930363 +17 0.009008853 +18 0 +19 -0.005580672 +20 0.01264113 +21 0 +22 -0.008827977 +23 0.01872132 +24 0 +25 -0.01289583 +26 0.03039632 +27 0 +28 -0.01756072 +29 0.05917185 +30 0 +31 -0.01923704 +32 0.1694809 +33 0 +34 -0.008791951 +35 0.9519857 +36 0 +37 -4.744138 +38 -0.7553592 +39 -0.3276238 +40 0 +41 -0.3018629 +42 -0.160448 +43 0 +44 -0.02095649 +45 -0.02150429 +46 0 +47 0.027103 +48 0.009244013 +49 0 +50 0.010221 +51 0.005687333 +52 0 +53 -0.006307556 +54 0.001771676 +55 0 +56 -0.01605417 +57 -0.005620359 +58 0 +59 -0.0277264 +60 -0.02561776 + + +Inner cycle number 1: +Max det_pot = 0.006247603 + +Inner cycle number 2: +Max det_pot = 0.001282925 + +Inner cycle number 3: +Max det_pot = 0.001160788 + +Inner cycle number 4: +Max det_pot = 0.001049777 + +Inner cycle number 5: +Max det_pot = 0.0009489448 + +Inner cycle number 6: +Max det_pot = 0.0008574371 + +Inner cycle number 7: +Max det_pot = 0.0007744581 + +Inner cycle number 8: +Max det_pot = 0.0006992674 + +Inner cycle number 9: +Max det_pot = 0.000631179 + +Inner cycle number 10: +Max det_pot = 0.0005695586 + +Inner cycle number 11: +Max det_pot = 0.0005138221 + +Inner cycle number 12: +Max det_pot = 0.0004634322 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004108896 +1 -0.0003533492 +2 -0.0003768069 +3 -0.0003410411 +4 -0.0001411306 +5 -6.264088e-05 +6 9.055749e-05 +7 0.0004840068 +8 0.0007027751 +9 0.001026892 +10 0.001769299 +11 0.002259996 +12 0.002902996 +13 0.004081931 +14 0.004910342 +15 0.005944805 +16 0.007633803 +17 0.008782373 +18 0.01014333 +19 0.01228427 +20 0.01334807 +21 0.01444354 +22 0.01630296 +23 0.01570096 +24 0.01451124 +25 0.01351082 +26 0.006950297 +27 -0.001574281 +28 -0.01143737 +29 -0.03333999 +30 -0.05953358 +31 -0.09005189 +32 -0.1489739 +33 -0.2151416 +34 -0.2906456 +35 -0.4876371 +36 -0.8274475 +37 -0.574248 +38 -0.3041446 +39 -0.224133 +40 -0.1441215 +41 -0.06666666 +42 -0.04141548 +43 -0.01616431 +44 -0.003204045 +45 0.001354434 +46 0.005912914 +47 0.00412933 +48 0.002894804 +49 0.001660277 +50 -0.0002595751 +51 -0.001871058 +52 -0.00348254 +53 -0.003406313 +54 -0.005344407 +55 -0.0072825 +56 -0.00697251 +57 -0.01011915 +58 -0.01326579 +59 -0.0127759 +Maximum potential change = 0.001036975 +Maximum charge distribution change = 0.0008115836 + +Current early stop count is: 0 + +Starting outer iteration number: 511 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999331 +2 3.99707 +3 0 +4 3.999762 +5 3.996489 +6 0 +7 4.000263 +8 3.99556 +9 0 +10 4.0016 +11 3.994098 +12 0 +13 4.002156 +14 3.992228 +15 0 +16 4.002798 +17 3.989808 +18 0 +19 4.004444 +20 3.986195 +21 0 +22 4.007705 +23 3.980101 +24 0 +25 4.011767 +26 3.968441 +27 0 +28 4.016439 +29 3.939645 +30 0 +31 4.018095 +32 3.829317 +33 0 +34 4.007645 +35 3.046696 +36 0 +37 33.16618 +38 14.57093 +39 28.75287 +40 0 +41 14.11235 +42 28.58317 +43 0 +44 13.83737 +45 28.44697 +46 0 +47 13.78325 +48 28.41334 +49 0 +50 13.80605 +51 28.41969 +52 0 +53 13.81663 +54 28.42079 +55 0 +56 13.83234 +57 28.431 +58 0 +59 13.83806 +60 28.44818 + +Charge difference profile (A^-1): +1 -0.0004826064 +2 0.001729114 +3 0 +4 -0.0009047986 +5 0.002295536 +6 0 +7 -0.001414904 +8 0.003238332 +9 0 +10 -0.002742519 +11 0.004686792 +12 0 +13 -0.003307328 +14 0.006570315 +15 0 +16 -0.003940924 +17 0.008977256 +18 0 +19 -0.005595908 +20 0.0126033 +21 0 +22 -0.008848204 +23 0.01868435 +24 0 +25 -0.01291912 +26 0.03035783 +27 0 +28 -0.01758147 +29 0.05913981 +30 0 +31 -0.01924708 +32 0.1694813 +33 0 +34 -0.008787793 +35 0.9520886 +36 0 +37 -4.743611 +38 -0.7546281 +39 -0.3274787 +40 0 +41 -0.3020041 +42 -0.1605967 +43 0 +44 -0.02106603 +45 -0.02158392 +46 0 +47 0.02709447 +48 0.009228589 +49 0 +50 0.01024746 +51 0.005695802 +52 0 +53 -0.006282183 +54 0.001781466 +55 0 +56 -0.01603507 +57 -0.005611364 +58 0 +59 -0.02770873 +60 -0.02560623 + + +Inner cycle number 1: +Max det_pot = 0.006245686 + +Inner cycle number 2: +Max det_pot = 0.001281555 + +Inner cycle number 3: +Max det_pot = 0.001159542 + +Inner cycle number 4: +Max det_pot = 0.001048645 + +Inner cycle number 5: +Max det_pot = 0.0009479173 + +Inner cycle number 6: +Max det_pot = 0.0008565051 + +Inner cycle number 7: +Max det_pot = 0.0007736133 + +Inner cycle number 8: +Max det_pot = 0.0006985022 + +Inner cycle number 9: +Max det_pot = 0.0006304862 + +Inner cycle number 10: +Max det_pot = 0.0005689319 + +Inner cycle number 11: +Max det_pot = 0.0005132553 + +Inner cycle number 12: +Max det_pot = 0.00046292 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004070914 +1 -0.000349503 +2 -0.0003727415 +3 -0.0003368347 +4 -0.0001365747 +5 -5.750794e-05 +6 9.615225e-05 +7 0.0004902973 +8 0.0007100179 +9 0.001034927 +10 0.001778442 +11 0.002270465 +12 0.00291453 +13 0.004094817 +14 0.004924455 +15 0.005959456 +16 0.007648915 +17 0.008796758 +18 0.01015529 +19 0.01229277 +20 0.01334966 +21 0.01443481 +22 0.01628115 +23 0.0156592 +24 0.01444401 +25 0.01341328 +26 0.006812132 +27 -0.001759884 +28 -0.01167626 +29 -0.03364335 +30 -0.05990678 +31 -0.09049866 +32 -0.149502 +33 -0.215751 +34 -0.2913335 +35 -0.4884147 +36 -0.8283796 +37 -0.5750252 +38 -0.3047945 +39 -0.2246401 +40 -0.1444857 +41 -0.0668854 +42 -0.04156799 +43 -0.01625059 +44 -0.003236928 +45 0.001338131 +46 0.005913191 +47 0.004135935 +48 0.002902427 +49 0.001668919 +50 -0.0002555479 +51 -0.001868555 +52 -0.003481562 +53 -0.003410162 +54 -0.005350192 +55 -0.007290221 +56 -0.006984097 +57 -0.01013222 +58 -0.01328035 +59 -0.01279293 +Maximum potential change = 0.001035854 +Maximum charge distribution change = 0.0008122794 + +Current early stop count is: 0 + +Starting outer iteration number: 512 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999334 +2 3.997083 +3 0 +4 3.999765 +5 3.996507 +6 0 +7 4.000267 +8 3.995581 +9 0 +10 4.001605 +11 3.994118 +12 0 +13 4.002163 +14 3.992251 +15 0 +16 4.002809 +17 3.989838 +18 0 +19 4.00446 +20 3.986232 +21 0 +22 4.007726 +23 3.980137 +24 0 +25 4.011791 +26 3.968478 +27 0 +28 4.016459 +29 3.939676 +30 0 +31 4.018106 +32 3.829316 +33 0 +34 4.007641 +35 3.046592 +36 0 +37 33.16565 +38 14.5702 +39 28.75272 +40 0 +41 14.11249 +42 28.58332 +43 0 +44 13.83748 +45 28.44705 +46 0 +47 13.78326 +48 28.41336 +49 0 +50 13.80603 +51 28.41969 +52 0 +53 13.8166 +54 28.42078 +55 0 +56 13.83232 +57 28.43099 +58 0 +59 13.83804 +60 28.44816 + +Charge difference profile (A^-1): +1 -0.000485659 +2 0.001716058 +3 0 +4 -0.0009082321 +5 0.002278295 +6 0 +7 -0.001419024 +8 0.003217514 +9 0 +10 -0.002747703 +11 0.004667254 +12 0 +13 -0.00331459 +14 0.006547315 +15 0 +16 -0.003951599 +17 0.00894654 +18 0 +19 -0.005611254 +20 0.01256643 +21 0 +22 -0.008868527 +23 0.01864822 +24 0 +25 -0.01294248 +26 0.03032029 +27 0 +28 -0.01760226 +29 0.05910911 +30 0 +31 -0.01925718 +32 0.1694831 +33 0 +34 -0.008783741 +35 0.9521925 +36 0 +37 -4.74308 +38 -0.7538944 +39 -0.3273326 +40 0 +41 -0.3021442 +42 -0.1607451 +43 0 +44 -0.02117667 +45 -0.02166428 +46 0 +47 0.02708522 +48 0.009212905 +49 0 +50 0.01027278 +51 0.005703598 +52 0 +53 -0.006256892 +54 0.001791438 +55 0 +56 -0.01601553 +57 -0.005602289 +58 0 +59 -0.02769101 +60 -0.0255945 + + +Inner cycle number 1: +Max det_pot = 0.006243846 + +Inner cycle number 2: +Max det_pot = 0.001280187 + +Inner cycle number 3: +Max det_pot = 0.001158297 + +Inner cycle number 4: +Max det_pot = 0.001047514 + +Inner cycle number 5: +Max det_pot = 0.0009468901 + +Inner cycle number 6: +Max det_pot = 0.0008555733 + +Inner cycle number 7: +Max det_pot = 0.0007727687 + +Inner cycle number 8: +Max det_pot = 0.0006977371 + +Inner cycle number 9: +Max det_pot = 0.0006297936 + +Inner cycle number 10: +Max det_pot = 0.0005683053 + +Inner cycle number 11: +Max det_pot = 0.0005126887 + +Inner cycle number 12: +Max det_pot = 0.0004624078 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0004033105 +1 -0.0003456994 +2 -0.0003686854 +3 -0.0003326406 +4 -0.0001320745 +5 -5.238787e-05 +6 0.0001017312 +7 0.0004965197 +8 0.000717244 +9 0.001042945 +10 0.00178752 +11 0.00228091 +12 0.002926032 +13 0.004107611 +14 0.004938514 +15 0.005974032 +16 0.007663862 +17 0.008811016 +18 0.01016709 +19 0.01230098 +20 0.013351 +21 0.01442579 +22 0.01625893 +23 0.01561705 +24 0.01437635 +25 0.01331518 +26 0.006673486 +27 -0.001945966 +28 -0.01191571 +29 -0.03394709 +30 -0.06028028 +31 -0.09094573 +32 -0.1500302 +33 -0.2163602 +34 -0.2920212 +35 -0.4891917 +36 -0.8293108 +37 -0.5758018 +38 -0.3054442 +39 -0.2251471 +40 -0.14485 +41 -0.06710441 +42 -0.04172074 +43 -0.01633706 +44 -0.003269946 +45 0.00132173 +46 0.005913406 +47 0.004142519 +48 0.002910041 +49 0.001677563 +50 -0.0002515087 +51 -0.00186604 +52 -0.003480571 +53 -0.003413998 +54 -0.005355964 +55 -0.007297929 +56 -0.006995673 +57 -0.01014528 +58 -0.01329489 +59 -0.01280995 +Maximum potential change = 0.001034732 +Maximum charge distribution change = 0.0008152533 + +Current early stop count is: 0 + +Starting outer iteration number: 513 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999337 +2 3.997085 +3 0 +4 3.999769 +5 3.99651 +6 0 +7 4.000271 +8 3.995585 +9 0 +10 4.00161 +11 3.994122 +12 0 +13 4.00217 +14 3.992257 +15 0 +16 4.002819 +17 3.989847 +18 0 +19 4.004475 +20 3.986244 +21 0 +22 4.007746 +23 3.98015 +24 0 +25 4.011814 +26 3.968488 +27 0 +28 4.01648 +29 3.939672 +30 0 +31 4.018115 +32 3.829274 +33 0 +34 4.007636 +35 3.046454 +36 0 +37 33.16511 +38 14.56946 +39 28.75257 +40 0 +41 14.11263 +42 28.58346 +43 0 +44 13.83759 +45 28.44713 +46 0 +47 13.78327 +48 28.41337 +49 0 +50 13.80601 +51 28.41968 +52 0 +53 13.81658 +54 28.42077 +55 0 +56 13.8323 +57 28.43098 +58 0 +59 13.83802 +60 28.44815 + +Charge difference profile (A^-1): +1 -0.0004886248 +2 0.001713261 +3 0 +4 -0.0009115301 +5 0.002274935 +6 0 +7 -0.001422965 +8 0.003213505 +9 0 +10 -0.002752753 +11 0.004662603 +12 0 +13 -0.003321686 +14 0.006541165 +15 0 +16 -0.00396201 +17 0.008937898 +18 0 +19 -0.005626289 +20 0.01255497 +21 0 +22 -0.008888569 +23 0.01863529 +24 0 +25 -0.01296547 +26 0.03031048 +27 0 +28 -0.0176225 +29 0.05911326 +30 0 +31 -0.01926665 +32 0.1695248 +33 0 +34 -0.008779227 +35 0.9523305 +36 0 +37 -4.742539 +38 -0.753154 +39 -0.3271834 +40 0 +41 -0.302283 +42 -0.1608931 +43 0 +44 -0.02128785 +45 -0.02174495 +46 0 +47 0.02707567 +48 0.0091968 +49 0 +50 0.01029586 +51 0.00571024 +52 0 +53 -0.006232052 +54 0.001801272 +55 0 +56 -0.01599717 +57 -0.00559393 +58 0 +59 -0.02767348 +60 -0.02558258 + + +Inner cycle number 1: +Max det_pot = 0.00624191 + +Inner cycle number 2: +Max det_pot = 0.001278814 + +Inner cycle number 3: +Max det_pot = 0.001157048 + +Inner cycle number 4: +Max det_pot = 0.001046379 + +Inner cycle number 5: +Max det_pot = 0.0009458596 + +Inner cycle number 6: +Max det_pot = 0.0008546385 + +Inner cycle number 7: +Max det_pot = 0.0007719213 + +Inner cycle number 8: +Max det_pot = 0.0006969696 + +Inner cycle number 9: +Max det_pot = 0.0006290989 + +Inner cycle number 10: +Max det_pot = 0.0005676767 + +Inner cycle number 11: +Max det_pot = 0.0005121203 + +Inner cycle number 12: +Max det_pot = 0.0004618941 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003995421 +1 -0.0003418948 +2 -0.0003646365 +3 -0.0003284553 +4 -0.0001275709 +5 -4.727764e-05 +6 0.0001072989 +7 0.0005027457 +8 0.0007244573 +9 0.00105095 +10 0.001796595 +11 0.002291335 +12 0.002937506 +13 0.004120385 +14 0.004952523 +15 0.005988539 +16 0.007678739 +17 0.008825154 +18 0.01017873 +19 0.01230903 +20 0.01335211 +21 0.01441648 +22 0.01623641 +23 0.01557452 +24 0.01430826 +25 0.01321665 +26 0.006534366 +27 -0.002132518 +28 -0.01215557 +29 -0.0342512 +30 -0.06065405 +31 -0.09139292 +32 -0.1505583 +33 -0.2169692 +34 -0.2927085 +35 -0.4899681 +36 -0.8302409 +37 -0.5765777 +38 -0.3060939 +39 -0.2256542 +40 -0.1452145 +41 -0.0673237 +42 -0.04187371 +43 -0.01642373 +44 -0.003303101 +45 0.001305229 +46 0.005913558 +47 0.00414908 +48 0.002917643 +49 0.001686205 +50 -0.0002474585 +51 -0.001863512 +52 -0.003479566 +53 -0.003417822 +54 -0.005361723 +55 -0.007305624 +56 -0.007007238 +57 -0.01015833 +58 -0.01330942 +59 -0.01282695 +Maximum potential change = 0.001033607 +Maximum charge distribution change = 0.0008226664 + +Current early stop count is: 0 + +Starting outer iteration number: 514 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99934 +2 3.997078 +3 0 +4 3.999772 +5 3.996499 +6 0 +7 4.000275 +8 3.995572 +9 0 +10 4.001615 +11 3.994112 +12 0 +13 4.002177 +14 3.992247 +15 0 +16 4.002829 +17 3.989834 +18 0 +19 4.004489 +20 3.98623 +21 0 +22 4.007765 +23 3.980139 +24 0 +25 4.011836 +26 3.96847 +27 0 +28 4.016499 +29 3.939633 +30 0 +31 4.018124 +32 3.829192 +33 0 +34 4.007631 +35 3.046282 +36 0 +37 33.16456 +38 14.56871 +39 28.75242 +40 0 +41 14.11277 +42 28.58361 +43 0 +44 13.8377 +45 28.44721 +46 0 +47 13.78328 +48 28.41339 +49 0 +50 13.80598 +51 28.41967 +52 0 +53 13.81656 +54 28.42076 +55 0 +56 13.83228 +57 28.43098 +58 0 +59 13.838 +60 28.44814 + +Charge difference profile (A^-1): +1 -0.0004913987 +2 0.001720716 +3 0 +4 -0.000914577 +5 0.002285419 +6 0 +7 -0.001426605 +8 0.003226245 +9 0 +10 -0.002757545 +11 0.004672801 +12 0 +13 -0.00332849 +14 0.006551805 +15 0 +16 -0.003972026 +17 0.00895122 +18 0 +19 -0.005640877 +20 0.0125688 +21 0 +22 -0.008908187 +23 0.01864546 +24 0 +25 -0.01298796 +26 0.03032827 +27 0 +28 -0.01764202 +29 0.05915203 +30 0 +31 -0.01927533 +32 0.1696063 +33 0 +34 -0.008774088 +35 0.9525026 +36 0 +37 -4.741989 +38 -0.7524065 +39 -0.3270312 +40 0 +41 -0.3024206 +42 -0.1610406 +43 0 +44 -0.02139809 +45 -0.02182503 +46 0 +47 0.02706661 +48 0.009180525 +49 0 +50 0.01031811 +51 0.005716571 +52 0 +53 -0.006207551 +54 0.001810721 +55 0 +56 -0.01598057 +57 -0.005586395 +58 0 +59 -0.02765625 +60 -0.02557078 + + +Inner cycle number 1: +Max det_pot = 0.006239791 + +Inner cycle number 2: +Max det_pot = 0.001277436 + +Inner cycle number 3: +Max det_pot = 0.001155795 + +Inner cycle number 4: +Max det_pot = 0.00104524 + +Inner cycle number 5: +Max det_pot = 0.0009448256 + +Inner cycle number 6: +Max det_pot = 0.0008537006 + +Inner cycle number 7: +Max det_pot = 0.0007710711 + +Inner cycle number 8: +Max det_pot = 0.0006961995 + +Inner cycle number 9: +Max det_pot = 0.0006284017 + +Inner cycle number 10: +Max det_pot = 0.000567046 + +Inner cycle number 11: +Max det_pot = 0.00051155 + +Inner cycle number 12: +Max det_pot = 0.0004613786 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003957783 +1 -0.000338052 +2 -0.0003605906 +3 -0.0003242725 +4 -0.0001230137 +5 -4.217151e-05 +6 0.0001128626 +7 0.0005090358 +8 0.0007316645 +9 0.001058947 +10 0.001805723 +11 0.002301746 +12 0.002948961 +13 0.004133198 +14 0.004966487 +15 0.006002985 +16 0.007693624 +17 0.00883918 +18 0.01019023 +19 0.012317 +20 0.01335298 +21 0.0144069 +22 0.01621365 +23 0.01553161 +24 0.01423976 +25 0.0131178 +26 0.006394784 +27 -0.002319521 +28 -0.01239571 +29 -0.03455568 +30 -0.06102809 +31 -0.09184007 +32 -0.1510864 +33 -0.217578 +34 -0.2933952 +35 -0.4907437 +36 -0.83117 +37 -0.5773529 +38 -0.3067434 +39 -0.2261613 +40 -0.1455792 +41 -0.06754326 +42 -0.04202693 +43 -0.01651059 +44 -0.00333639 +45 0.001288629 +46 0.005913649 +47 0.004155619 +48 0.002925232 +49 0.001694846 +50 -0.0002433972 +51 -0.001860973 +52 -0.00347855 +53 -0.003421633 +54 -0.005367472 +55 -0.00731331 +56 -0.007018793 +57 -0.01017136 +58 -0.01332393 +59 -0.01284393 +Maximum potential change = 0.001032478 +Maximum charge distribution change = 0.0008305737 + +Current early stop count is: 0 + +Starting outer iteration number: 515 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999342 +2 3.997069 +3 0 +4 3.999775 +5 3.996488 +6 0 +7 4.000279 +8 3.995558 +9 0 +10 4.001619 +11 3.9941 +12 0 +13 4.002184 +14 3.992234 +15 0 +16 4.002839 +17 3.989818 +18 0 +19 4.004504 +20 3.986213 +21 0 +22 4.007785 +23 3.980127 +24 0 +25 4.011859 +26 3.96845 +27 0 +28 4.016518 +29 3.93959 +30 0 +31 4.018132 +32 3.829107 +33 0 +34 4.007626 +35 3.046107 +36 0 +37 33.164 +38 14.56796 +39 28.75227 +40 0 +41 14.1129 +42 28.58376 +43 0 +44 13.83781 +45 28.44729 +46 0 +47 13.78329 +48 28.41341 +49 0 +50 13.80596 +51 28.41967 +52 0 +53 13.81653 +54 28.42075 +55 0 +56 13.83227 +57 28.43097 +58 0 +59 13.83799 +60 28.44813 + +Charge difference profile (A^-1): +1 -0.0004940823 +2 0.001729278 +3 0 +4 -0.0009175181 +5 0.002297371 +6 0 +7 -0.001430128 +8 0.003240743 +9 0 +10 -0.002762223 +11 0.004684557 +12 0 +13 -0.003335176 +14 0.0065642 +15 0 +16 -0.003981907 +17 0.008966824 +18 0 +19 -0.00565531 +20 0.01258524 +21 0 +22 -0.008927633 +23 0.01865802 +24 0 +25 -0.01301023 +26 0.03034893 +27 0 +28 -0.01766128 +29 0.05919441 +30 0 +31 -0.01928374 +32 0.1696919 +33 0 +34 -0.008768728 +35 0.9526779 +36 0 +37 -4.741434 +38 -0.7516552 +39 -0.3268773 +40 0 +41 -0.3025569 +42 -0.1611874 +43 0 +44 -0.02150717 +45 -0.02190446 +46 0 +47 0.02705803 +48 0.009164341 +49 0 +50 0.01034115 +51 0.005723413 +52 0 +53 -0.006183028 +54 0.001819956 +55 0 +56 -0.01596455 +57 -0.005579008 +58 0 +59 -0.02763913 +60 -0.02555921 + + +Inner cycle number 1: +Max det_pot = 0.006237558 + +Inner cycle number 2: +Max det_pot = 0.001276057 + +Inner cycle number 3: +Max det_pot = 0.001154541 + +Inner cycle number 4: +Max det_pot = 0.0010441 + +Inner cycle number 5: +Max det_pot = 0.0009437912 + +Inner cycle number 6: +Max det_pot = 0.0008527622 + +Inner cycle number 7: +Max det_pot = 0.0007702206 + +Inner cycle number 8: +Max det_pot = 0.0006954291 + +Inner cycle number 9: +Max det_pot = 0.0006277043 + +Inner cycle number 10: +Max det_pot = 0.000566415 + +Inner cycle number 11: +Max det_pot = 0.0005109795 + +Inner cycle number 12: +Max det_pot = 0.0004608629 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003920148 +1 -0.0003341734 +2 -0.0003565452 +3 -0.000320089 +4 -0.0001184065 +5 -3.706612e-05 +6 0.0001184263 +7 0.0005153859 +8 0.0007388694 +9 0.001066941 +10 0.001814898 +11 0.002312146 +12 0.002960398 +13 0.004146046 +14 0.004980412 +15 0.006017376 +16 0.007708513 +17 0.008853099 +18 0.01020159 +19 0.01232488 +20 0.01335364 +21 0.01439704 +22 0.01619065 +23 0.01548833 +24 0.01417085 +25 0.0130186 +26 0.006254749 +27 -0.002506967 +28 -0.01263614 +29 -0.03486051 +30 -0.06140237 +31 -0.0922872 +32 -0.1516144 +33 -0.2181866 +34 -0.2940813 +35 -0.4915187 +36 -0.8320981 +37 -0.5781275 +38 -0.3073927 +39 -0.2266683 +40 -0.1459439 +41 -0.06776309 +42 -0.04218037 +43 -0.01659765 +44 -0.003369814 +45 0.001271932 +46 0.005913678 +47 0.004162135 +48 0.00293281 +49 0.001703486 +50 -0.0002393245 +51 -0.001858423 +52 -0.003477521 +53 -0.003425432 +54 -0.005373209 +55 -0.007320987 +56 -0.007030338 +57 -0.01018438 +58 -0.01333842 +59 -0.01286089 +Maximum potential change = 0.001031349 +Maximum charge distribution change = 0.0008347516 + +Current early stop count is: 0 + +Starting outer iteration number: 516 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999345 +2 3.997064 +3 0 +4 3.999778 +5 3.99648 +6 0 +7 4.000282 +8 3.995549 +9 0 +10 4.001624 +11 3.994093 +12 0 +13 4.00219 +14 3.992227 +15 0 +16 4.002849 +17 3.989809 +18 0 +19 4.004518 +20 3.986205 +21 0 +22 4.007804 +23 3.980121 +24 0 +25 4.011881 +26 3.968438 +27 0 +28 4.016538 +29 3.939559 +30 0 +31 4.018141 +32 3.829034 +33 0 +34 4.007621 +35 3.045943 +36 0 +37 33.16345 +38 14.5672 +39 28.75211 +40 0 +41 14.11304 +42 28.5839 +43 0 +44 13.83792 +45 28.44737 +46 0 +47 13.7833 +48 28.41342 +49 0 +50 13.80594 +51 28.41966 +52 0 +53 13.81651 +54 28.42074 +55 0 +56 13.83225 +57 28.43096 +58 0 +59 13.83797 +60 28.44812 + +Charge difference profile (A^-1): +1 -0.0004967703 +2 0.001734698 +3 0 +4 -0.0009204717 +5 0.002305053 +6 0 +7 -0.001433674 +8 0.00325006 +9 0 +10 -0.00276691 +11 0.004691717 +12 0 +13 -0.00334188 +14 0.00657139 +15 0 +16 -0.003991829 +17 0.008975614 +18 0 +19 -0.005669783 +20 0.01259384 +21 0 +22 -0.008947084 +23 0.01866344 +24 0 +25 -0.01303249 +26 0.03036104 +27 0 +28 -0.01768056 +29 0.05922608 +30 0 +31 -0.01929218 +32 0.1697651 +33 0 +34 -0.008763403 +35 0.9528423 +36 0 +37 -4.740878 +38 -0.7509019 +39 -0.3267226 +40 0 +41 -0.3026922 +42 -0.1613338 +43 0 +44 -0.02161564 +45 -0.02198362 +46 0 +47 0.02704957 +48 0.009148252 +49 0 +50 0.01036509 +51 0.005730758 +52 0 +53 -0.006158344 +54 0.001829178 +55 0 +56 -0.01594828 +57 -0.005571409 +58 0 +59 -0.02762199 +60 -0.02554778 + + +Inner cycle number 1: +Max det_pot = 0.006235282 + +Inner cycle number 2: +Max det_pot = 0.00127468 + +Inner cycle number 3: +Max det_pot = 0.001153288 + +Inner cycle number 4: +Max det_pot = 0.001042962 + +Inner cycle number 5: +Max det_pot = 0.0009427577 + +Inner cycle number 6: +Max det_pot = 0.0008518247 + +Inner cycle number 7: +Max det_pot = 0.0007693709 + +Inner cycle number 8: +Max det_pot = 0.0006946594 + +Inner cycle number 9: +Max det_pot = 0.0006270076 + +Inner cycle number 10: +Max det_pot = 0.0005657847 + +Inner cycle number 11: +Max det_pot = 0.0005104095 + +Inner cycle number 12: +Max det_pot = 0.0004603477 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003882504 +1 -0.0003302744 +2 -0.0003524995 +3 -0.0003159043 +4 -0.0001137703 +5 -3.196037e-05 +6 0.0001239908 +7 0.0005217701 +8 0.0007460734 +9 0.001074933 +10 0.001824098 +11 0.002322536 +12 0.00297182 +13 0.004158904 +14 0.004994297 +15 0.006031713 +16 0.00772337 +17 0.008866913 +18 0.01021282 +19 0.01233264 +20 0.01335407 +21 0.01438692 +22 0.01616739 +23 0.01544469 +24 0.01410154 +25 0.01291902 +26 0.006114264 +27 -0.002694852 +28 -0.0128769 +29 -0.03516568 +30 -0.0617769 +31 -0.09273438 +32 -0.1521425 +33 -0.218795 +34 -0.2947669 +35 -0.4922929 +36 -0.8330252 +37 -0.5789013 +38 -0.308042 +39 -0.2271754 +40 -0.1463089 +41 -0.0679832 +42 -0.04233405 +43 -0.01668489 +44 -0.003403374 +45 0.001255136 +46 0.005913646 +47 0.004168628 +48 0.002940377 +49 0.001712126 +50 -0.0002352403 +51 -0.00185586 +52 -0.003476479 +53 -0.003429219 +54 -0.005378936 +55 -0.007328654 +56 -0.007041873 +57 -0.01019739 +58 -0.0133529 +59 -0.01287783 +Maximum potential change = 0.00103022 +Maximum charge distribution change = 0.0008370274 + +Current early stop count is: 0 + +Starting outer iteration number: 517 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999348 +2 3.997062 +3 0 +4 3.999781 +5 3.996476 +6 0 +7 4.000286 +8 3.995544 +9 0 +10 4.001629 +11 3.99409 +12 0 +13 4.002197 +14 3.992225 +15 0 +16 4.002859 +17 3.989807 +18 0 +19 4.004533 +20 3.986204 +21 0 +22 4.007824 +23 3.980123 +24 0 +25 4.011903 +26 3.968434 +27 0 +28 4.016557 +29 3.939537 +30 0 +31 4.018149 +32 3.828972 +33 0 +34 4.007615 +35 3.045789 +36 0 +37 33.16289 +38 14.56645 +39 28.75196 +40 0 +41 14.11317 +42 28.58405 +43 0 +44 13.83803 +45 28.44745 +46 0 +47 13.78331 +48 28.41344 +49 0 +50 13.80591 +51 28.41965 +52 0 +53 13.81648 +54 28.42073 +55 0 +56 13.83223 +57 28.43095 +58 0 +59 13.83795 +60 28.44811 + +Charge difference profile (A^-1): +1 -0.0004994907 +2 0.001737084 +3 0 +4 -0.0009234691 +5 0.002308622 +6 0 +7 -0.001437274 +8 0.003254389 +9 0 +10 -0.002771638 +11 0.004694453 +12 0 +13 -0.003348637 +14 0.006573571 +15 0 +16 -0.004001829 +17 0.00897785 +18 0 +19 -0.005684335 +20 0.01259488 +21 0 +22 -0.008966578 +23 0.01866198 +24 0 +25 -0.01305478 +26 0.03036496 +27 0 +28 -0.01769989 +29 0.05924749 +30 0 +31 -0.0193007 +32 0.1698264 +33 0 +34 -0.008758158 +35 0.9529963 +36 0 +37 -4.74032 +38 -0.7501466 +39 -0.3265671 +40 0 +41 -0.3028264 +42 -0.1614796 +43 0 +44 -0.02172388 +45 -0.02206272 +46 0 +47 0.02704108 +48 0.009132194 +49 0 +50 0.01038956 +51 0.005738372 +52 0 +53 -0.006133495 +54 0.001838459 +55 0 +56 -0.01593162 +57 -0.005563577 +58 0 +59 -0.0276048 +60 -0.02553641 + + +Inner cycle number 1: +Max det_pot = 0.006232996 + +Inner cycle number 2: +Max det_pot = 0.001273304 + +Inner cycle number 3: +Max det_pot = 0.001152037 + +Inner cycle number 4: +Max det_pot = 0.001041825 + +Inner cycle number 5: +Max det_pot = 0.0009417252 + +Inner cycle number 6: +Max det_pot = 0.0008508882 + +Inner cycle number 7: +Max det_pot = 0.000768522 + +Inner cycle number 8: +Max det_pot = 0.0006938905 + +Inner cycle number 9: +Max det_pot = 0.0006263116 + +Inner cycle number 10: +Max det_pot = 0.000565155 + +Inner cycle number 11: +Max det_pot = 0.0005098401 + +Inner cycle number 12: +Max det_pot = 0.0004598331 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003844855 +1 -0.0003263676 +2 -0.0003484534 +3 -0.0003117184 +4 -0.0001091221 +5 -2.685412e-05 +6 0.0001295558 +7 0.000528168 +8 0.0007532764 +9 0.001082921 +10 0.001833306 +11 0.002332916 +12 0.002983226 +13 0.00417175 +14 0.005008144 +15 0.006045994 +16 0.007738168 +17 0.008880621 +18 0.01022391 +19 0.01234025 +20 0.01335428 +21 0.01437653 +22 0.01614383 +23 0.01540069 +24 0.01403183 +25 0.01281903 +26 0.005973332 +27 -0.002883174 +28 -0.01311805 +29 -0.0354712 +30 -0.06215168 +31 -0.09318164 +32 -0.1526705 +33 -0.2194031 +34 -0.295452 +35 -0.4930664 +36 -0.8339513 +37 -0.5796745 +38 -0.3086911 +39 -0.2276825 +40 -0.1466739 +41 -0.06820359 +42 -0.04248796 +43 -0.01677233 +44 -0.003437068 +45 0.001238243 +46 0.005913553 +47 0.0041751 +48 0.002947933 +49 0.001720767 +50 -0.0002311444 +51 -0.001853284 +52 -0.003475424 +53 -0.003432993 +54 -0.005384652 +55 -0.007336311 +56 -0.007053397 +57 -0.01021038 +58 -0.01336737 +59 -0.01289476 +Maximum potential change = 0.001029093 +Maximum charge distribution change = 0.0008392498 + +Current early stop count is: 0 + +Starting outer iteration number: 518 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999351 +2 3.997061 +3 0 +4 3.999784 +5 3.996475 +6 0 +7 4.000289 +8 3.995543 +9 0 +10 4.001634 +11 3.994091 +12 0 +13 4.002204 +14 3.992226 +15 0 +16 4.002869 +17 3.989809 +18 0 +19 4.004547 +20 3.986208 +21 0 +22 4.007843 +23 3.980129 +24 0 +25 4.011925 +26 3.968435 +27 0 +28 4.016576 +29 3.939523 +30 0 +31 4.018158 +32 3.828919 +33 0 +34 4.00761 +35 3.045642 +36 0 +37 33.16233 +38 14.56569 +39 28.7518 +40 0 +41 14.11331 +42 28.58419 +43 0 +44 13.83813 +45 28.44753 +46 0 +47 13.78331 +48 28.41345 +49 0 +50 13.80589 +51 28.41964 +52 0 +53 13.81646 +54 28.42072 +55 0 +56 13.83222 +57 28.43094 +58 0 +59 13.83794 +60 28.4481 + +Charge difference profile (A^-1): +1 -0.000502245 +2 0.001737415 +3 0 +4 -0.00092651 +5 0.002309404 +6 0 +7 -0.001440926 +8 0.003255341 +9 0 +10 -0.00277641 +11 0.004694196 +12 0 +13 -0.003355447 +14 0.006572361 +15 0 +16 -0.0040119 +17 0.008975643 +18 0 +19 -0.005698956 +20 0.01259082 +21 0 +22 -0.008986112 +23 0.01865589 +24 0 +25 -0.0130771 +26 0.03036335 +27 0 +28 -0.01771926 +29 0.05926194 +30 0 +31 -0.01930928 +32 0.1698798 +33 0 +34 -0.008752979 +35 0.9531431 +36 0 +37 -4.73976 +38 -0.749389 +39 -0.3264107 +40 0 +41 -0.3029594 +42 -0.1616249 +43 0 +44 -0.021832 +45 -0.02214184 +46 0 +47 0.02703251 +48 0.009116129 +49 0 +50 0.01041428 +51 0.005746094 +52 0 +53 -0.006108555 +54 0.001847787 +55 0 +56 -0.01591465 +57 -0.005555588 +58 0 +59 -0.02758758 +60 -0.02552507 + + +Inner cycle number 1: +Max det_pot = 0.006230713 + +Inner cycle number 2: +Max det_pot = 0.001271929 + +Inner cycle number 3: +Max det_pot = 0.001150786 + +Inner cycle number 4: +Max det_pot = 0.001040688 + +Inner cycle number 5: +Max det_pot = 0.0009406935 + +Inner cycle number 6: +Max det_pot = 0.0008499523 + +Inner cycle number 7: +Max det_pot = 0.0007676737 + +Inner cycle number 8: +Max det_pot = 0.0006931222 + +Inner cycle number 9: +Max det_pot = 0.0006256161 + +Inner cycle number 10: +Max det_pot = 0.0005645258 + +Inner cycle number 11: +Max det_pot = 0.0005092711 + +Inner cycle number 12: +Max det_pot = 0.0004593188 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003807205 +1 -0.0003224604 +2 -0.0003444072 +3 -0.000307532 +4 -0.0001044723 +5 -2.174769e-05 +6 0.0001351209 +7 0.000534567 +8 0.0007604781 +9 0.001090906 +10 0.001842508 +11 0.002343286 +12 0.002994615 +13 0.004184571 +14 0.005021952 +15 0.006060219 +16 0.007752891 +17 0.008894222 +18 0.01023485 +19 0.01234768 +20 0.01335426 +21 0.01436587 +22 0.01611995 +23 0.01535632 +24 0.01396172 +25 0.0127186 +26 0.005831954 +27 -0.003071935 +28 -0.0133596 +29 -0.03577706 +30 -0.0625267 +31 -0.09362902 +32 -0.1531984 +33 -0.220011 +34 -0.2961368 +35 -0.4938394 +36 -0.8348764 +37 -0.5804469 +38 -0.30934 +39 -0.2281896 +40 -0.1470391 +41 -0.06842424 +42 -0.0426421 +43 -0.01685996 +44 -0.003470897 +45 0.001221251 +46 0.005913399 +47 0.004181548 +48 0.002955479 +49 0.001729409 +50 -0.0002270368 +51 -0.001850697 +52 -0.003474357 +53 -0.003436755 +54 -0.005390356 +55 -0.007343957 +56 -0.007064911 +57 -0.01022337 +58 -0.01338182 +59 -0.01291166 +Maximum potential change = 0.001027966 +Maximum charge distribution change = 0.0008417773 + +Current early stop count is: 0 + +Starting outer iteration number: 519 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999353 +2 3.997062 +3 0 +4 3.999787 +5 3.996476 +6 0 +7 4.000293 +8 3.995544 +9 0 +10 4.001638 +11 3.994093 +12 0 +13 4.002211 +14 3.99223 +15 0 +16 4.002879 +17 3.989814 +18 0 +19 4.004562 +20 3.986215 +21 0 +22 4.007863 +23 3.980138 +24 0 +25 4.011948 +26 3.96844 +27 0 +28 4.016596 +29 3.939513 +30 0 +31 4.018166 +32 3.828871 +33 0 +34 4.007605 +35 3.045499 +36 0 +37 33.16177 +38 14.56493 +39 28.75164 +40 0 +41 14.11344 +42 28.58434 +43 0 +44 13.83824 +45 28.44761 +46 0 +47 13.78332 +48 28.41347 +49 0 +50 13.80586 +51 28.41963 +52 0 +53 13.81643 +54 28.42071 +55 0 +56 13.8322 +57 28.43094 +58 0 +59 13.83792 +60 28.44808 + +Charge difference profile (A^-1): +1 -0.0005050289 +2 0.001736454 +3 0 +4 -0.0009295883 +5 0.002308431 +6 0 +7 -0.001444622 +8 0.003254164 +9 0 +10 -0.002781222 +11 0.004692053 +12 0 +13 -0.003362302 +14 0.006569014 +15 0 +16 -0.004022028 +17 0.008970633 +18 0 +19 -0.005713632 +20 0.01258355 +21 0 +22 -0.009005676 +23 0.01864688 +24 0 +25 -0.01309943 +26 0.03035828 +27 0 +28 -0.01773864 +29 0.05927203 +30 0 +31 -0.01931789 +32 0.169928 +33 0 +34 -0.008747846 +35 0.9532854 +36 0 +37 -4.739198 +38 -0.7486288 +39 -0.3262533 +40 0 +41 -0.3030912 +42 -0.1617698 +43 0 +44 -0.02194006 +45 -0.02222098 +46 0 +47 0.02702386 +48 0.009100031 +49 0 +50 0.0104391 +51 0.005753847 +52 0 +53 -0.006083588 +54 0.00185714 +55 0 +56 -0.0158975 +57 -0.00554751 +58 0 +59 -0.02757034 +60 -0.02551373 + + +Inner cycle number 1: +Max det_pot = 0.006228438 + +Inner cycle number 2: +Max det_pot = 0.001270554 + +Inner cycle number 3: +Max det_pot = 0.001149536 + +Inner cycle number 4: +Max det_pot = 0.001039552 + +Inner cycle number 5: +Max det_pot = 0.0009396623 + +Inner cycle number 6: +Max det_pot = 0.000849017 + +Inner cycle number 7: +Max det_pot = 0.0007668259 + +Inner cycle number 8: +Max det_pot = 0.0006923542 + +Inner cycle number 9: +Max det_pot = 0.0006249209 + +Inner cycle number 10: +Max det_pot = 0.0005638969 + +Inner cycle number 11: +Max det_pot = 0.0005087024 + +Inner cycle number 12: +Max det_pot = 0.0004588049 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003769562 +1 -0.0003185574 +2 -0.0003403613 +3 -0.0003033456 +4 -9.982697e-05 +5 -1.664163e-05 +6 0.0001406851 +7 0.0005409596 +8 0.0007676778 +9 0.001098888 +10 0.0018517 +11 0.002353644 +12 0.003005985 +13 0.004197361 +14 0.005035719 +15 0.006074387 +16 0.007767529 +17 0.008907717 +18 0.01024566 +19 0.01235492 +20 0.01335403 +21 0.01435494 +22 0.01609575 +23 0.01531159 +24 0.0138912 +25 0.01261774 +26 0.005690129 +27 -0.003261133 +28 -0.01360158 +29 -0.03608326 +30 -0.06290196 +31 -0.09407653 +32 -0.1537263 +33 -0.2206188 +34 -0.2968211 +35 -0.4946117 +36 -0.8358004 +37 -0.5812187 +38 -0.3099889 +39 -0.2286967 +40 -0.1474045 +41 -0.06864517 +42 -0.04279647 +43 -0.01694778 +44 -0.003504861 +45 0.001204161 +46 0.005913183 +47 0.004187974 +48 0.002963013 +49 0.001738053 +50 -0.0002229174 +51 -0.001848097 +52 -0.003473276 +53 -0.003440504 +54 -0.005396049 +55 -0.007351593 +56 -0.007076415 +57 -0.01023633 +58 -0.01339625 +59 -0.01292855 +Maximum potential change = 0.00102684 +Maximum charge distribution change = 0.0008446001 + +Current early stop count is: 0 + +Starting outer iteration number: 520 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999356 +2 3.997064 +3 0 +4 3.99979 +5 3.996479 +6 0 +7 4.000297 +8 3.995547 +9 0 +10 4.001643 +11 3.994096 +12 0 +13 4.002218 +14 3.992234 +15 0 +16 4.002889 +17 3.989821 +18 0 +19 4.004577 +20 3.986224 +21 0 +22 4.007882 +23 3.980149 +24 0 +25 4.01197 +26 3.968448 +27 0 +28 4.016615 +29 3.939506 +30 0 +31 4.018175 +32 3.828826 +33 0 +34 4.0076 +35 3.04536 +36 0 +37 33.1612 +38 14.56417 +39 28.75148 +40 0 +41 14.11357 +42 28.58448 +43 0 +44 13.83835 +45 28.44769 +46 0 +47 13.78333 +48 28.41349 +49 0 +50 13.80584 +51 28.41963 +52 0 +53 13.81641 +54 28.4207 +55 0 +56 13.83218 +57 28.43093 +58 0 +59 13.8379 +60 28.44807 + +Charge difference profile (A^-1): +1 -0.000507838 +2 0.001734675 +3 0 +4 -0.0009326983 +5 0.002306343 +6 0 +7 -0.001448355 +8 0.003251632 +9 0 +10 -0.002786069 +11 0.004688713 +12 0 +13 -0.003369196 +14 0.006564303 +15 0 +16 -0.004032204 +17 0.00896383 +18 0 +19 -0.005728351 +20 0.01257421 +21 0 +22 -0.009025261 +23 0.01863602 +24 0 +25 -0.01312175 +26 0.03035102 +27 0 +28 -0.01775801 +29 0.05927934 +30 0 +31 -0.0193265 +32 0.1699731 +33 0 +34 -0.008742745 +35 0.9534247 +36 0 +37 -4.738632 +38 -0.7478659 +39 -0.3260947 +40 0 +41 -0.3032219 +42 -0.1619141 +43 0 +44 -0.02204807 +45 -0.02230015 +46 0 +47 0.02701511 +48 0.009083888 +49 0 +50 0.01046395 +51 0.005761601 +52 0 +53 -0.006058624 +54 0.001866504 +55 0 +56 -0.01588024 +57 -0.005539384 +58 0 +59 -0.02755309 +60 -0.0255024 + + +Inner cycle number 1: +Max det_pot = 0.006226176 + +Inner cycle number 2: +Max det_pot = 0.00126918 + +Inner cycle number 3: +Max det_pot = 0.001148286 + +Inner cycle number 4: +Max det_pot = 0.001038417 + +Inner cycle number 5: +Max det_pot = 0.0009386314 + +Inner cycle number 6: +Max det_pot = 0.0008480819 + +Inner cycle number 7: +Max det_pot = 0.0007659784 + +Inner cycle number 8: +Max det_pot = 0.0006915866 + +Inner cycle number 9: +Max det_pot = 0.0006242261 + +Inner cycle number 10: +Max det_pot = 0.0005632682 + +Inner cycle number 11: +Max det_pot = 0.000508134 + +Inner cycle number 12: +Max det_pot = 0.0004582911 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003731936 +1 -0.0003146613 +2 -0.0003363162 +3 -0.0002991601 +4 -9.518974e-05 +5 -1.153657e-05 +6 0.0001462478 +7 0.0005473414 +8 0.0007748746 +9 0.001106864 +10 0.001860876 +11 0.002363991 +12 0.003017338 +13 0.004210114 +14 0.005049444 +15 0.006088496 +16 0.007782075 +17 0.008921102 +18 0.01025633 +19 0.01236197 +20 0.01335357 +21 0.01434374 +22 0.01607121 +23 0.01526649 +24 0.01382027 +25 0.01251642 +26 0.005547858 +27 -0.003450769 +28 -0.01384398 +29 -0.0363898 +30 -0.06327747 +31 -0.09452418 +32 -0.1542542 +33 -0.2212262 +34 -0.2975051 +35 -0.4953834 +36 -0.8367234 +37 -0.5819897 +38 -0.3106376 +39 -0.2292038 +40 -0.14777 +41 -0.06886636 +42 -0.04295107 +43 -0.01703578 +44 -0.00353896 +45 0.001186973 +46 0.005912906 +47 0.004194377 +48 0.002970537 +49 0.001746697 +50 -0.0002187864 +51 -0.001845485 +52 -0.003472183 +53 -0.003444242 +54 -0.00540173 +55 -0.007359218 +56 -0.007087908 +57 -0.01024929 +58 -0.01341067 +59 -0.01294542 +Maximum potential change = 0.001025715 +Maximum charge distribution change = 0.0008476434 + +Current early stop count is: 0 + +Starting outer iteration number: 521 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999359 +2 3.997066 +3 0 +4 3.999793 +5 3.996481 +6 0 +7 4.0003 +8 3.99555 +9 0 +10 4.001648 +11 3.9941 +12 0 +13 4.002225 +14 3.99224 +15 0 +16 4.0029 +17 3.989829 +18 0 +19 4.004591 +20 3.986235 +21 0 +22 4.007902 +23 3.980161 +24 0 +25 4.011992 +26 3.968456 +27 0 +28 4.016634 +29 3.9395 +30 0 +31 4.018183 +32 3.828783 +33 0 +34 4.007595 +35 3.045223 +36 0 +37 33.16063 +38 14.5634 +39 28.75132 +40 0 +41 14.1137 +42 28.58463 +43 0 +44 13.83846 +45 28.44777 +46 0 +47 13.78334 +48 28.4135 +49 0 +50 13.80581 +51 28.41962 +52 0 +53 13.81638 +54 28.42069 +55 0 +56 13.83216 +57 28.43092 +58 0 +59 13.83788 +60 28.44806 + +Charge difference profile (A^-1): +1 -0.000510669 +2 0.001732361 +3 0 +4 -0.000935836 +5 0.00230352 +6 0 +7 -0.00145212 +8 0.003248203 +9 0 +10 -0.002790946 +11 0.004684584 +12 0 +13 -0.003376126 +14 0.006558692 +15 0 +16 -0.00404242 +17 0.008955831 +18 0 +19 -0.005743108 +20 0.01256352 +21 0 +22 -0.00904486 +23 0.01862395 +24 0 +25 -0.01314407 +26 0.03034233 +27 0 +28 -0.01777736 +29 0.0592848 +30 0 +31 -0.01933511 +32 0.1700159 +33 0 +34 -0.008737667 +35 0.9535618 +36 0 +37 -4.738064 +38 -0.7471002 +39 -0.3259351 +40 0 +41 -0.3033514 +42 -0.162058 +43 0 +44 -0.02215602 +45 -0.02237934 +46 0 +47 0.02700625 +48 0.009067695 +49 0 +50 0.0104888 +51 0.005769346 +52 0 +53 -0.006033672 +54 0.001875869 +55 0 +56 -0.01586293 +57 -0.00553124 +58 0 +59 -0.02753585 +60 -0.02549108 + + +Inner cycle number 1: +Max det_pot = 0.006223927 + +Inner cycle number 2: +Max det_pot = 0.001267807 + +Inner cycle number 3: +Max det_pot = 0.001147037 + +Inner cycle number 4: +Max det_pot = 0.001037282 + +Inner cycle number 5: +Max det_pot = 0.0009376008 + +Inner cycle number 6: +Max det_pot = 0.0008471471 + +Inner cycle number 7: +Max det_pot = 0.0007651311 + +Inner cycle number 8: +Max det_pot = 0.0006908192 + +Inner cycle number 9: +Max det_pot = 0.0006235314 + +Inner cycle number 10: +Max det_pot = 0.0005626398 + +Inner cycle number 11: +Max det_pot = 0.0005075657 + +Inner cycle number 12: +Max det_pot = 0.0004577775 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003694334 +1 -0.0003107734 +2 -0.0003322725 +3 -0.000294976 +4 -9.056266e-05 +5 -6.433223e-06 +6 0.0001518079 +7 0.0005537099 +8 0.0007820677 +9 0.001114834 +10 0.001870035 +11 0.002374325 +12 0.00302867 +13 0.004222828 +14 0.005063127 +15 0.006102545 +16 0.007796526 +17 0.008934378 +18 0.01026685 +19 0.01236882 +20 0.01335288 +21 0.01433227 +22 0.01604635 +23 0.01522103 +24 0.01374894 +25 0.01241465 +26 0.005405142 +27 -0.003640842 +28 -0.0140868 +29 -0.03669667 +30 -0.06365322 +31 -0.09497199 +32 -0.154782 +33 -0.2218335 +34 -0.2981887 +35 -0.4961545 +36 -0.8376454 +37 -0.5827601 +38 -0.3112861 +39 -0.2297108 +40 -0.1481356 +41 -0.06908783 +42 -0.04310591 +43 -0.01712398 +44 -0.003573195 +45 0.001169686 +46 0.005912568 +47 0.004200757 +48 0.00297805 +49 0.001755343 +50 -0.0002146437 +51 -0.00184286 +52 -0.003471076 +53 -0.003447966 +54 -0.005407399 +55 -0.007366832 +56 -0.00709939 +57 -0.01026223 +58 -0.01342508 +59 -0.01296227 +Maximum potential change = 0.00102459 +Maximum charge distribution change = 0.000850829 + +Current early stop count is: 0 + +Starting outer iteration number: 522 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999362 +2 3.997069 +3 0 +4 3.999796 +5 3.996485 +6 0 +7 4.000304 +8 3.995554 +9 0 +10 4.001653 +11 3.994105 +12 0 +13 4.002231 +14 3.992246 +15 0 +16 4.00291 +17 3.989838 +18 0 +19 4.004606 +20 3.986247 +21 0 +22 4.007922 +23 3.980174 +24 0 +25 4.012015 +26 3.968466 +27 0 +28 4.016654 +29 3.939496 +30 0 +31 4.018192 +32 3.828741 +33 0 +34 4.00759 +35 3.045087 +36 0 +37 33.16006 +38 14.56263 +39 28.75116 +40 0 +41 14.11383 +42 28.58477 +43 0 +44 13.83857 +45 28.44785 +46 0 +47 13.78335 +48 28.41352 +49 0 +50 13.80579 +51 28.41961 +52 0 +53 13.81636 +54 28.42068 +55 0 +56 13.83215 +57 28.43091 +58 0 +59 13.83787 +60 28.44805 + +Charge difference profile (A^-1): +1 -0.0005135196 +2 0.001729689 +3 0 +4 -0.0009389985 +5 0.002300198 +6 0 +7 -0.001455913 +8 0.003244161 +9 0 +10 -0.002795852 +11 0.004679917 +12 0 +13 -0.003383088 +14 0.006552464 +15 0 +16 -0.004052673 +17 0.008947008 +18 0 +19 -0.005757895 +20 0.01255188 +21 0 +22 -0.009064471 +23 0.01861104 +24 0 +25 -0.01316637 +26 0.03033265 +27 0 +28 -0.01779668 +29 0.05928898 +30 0 +31 -0.0193437 +32 0.1700573 +33 0 +34 -0.008732604 +35 0.9536975 +36 0 +37 -4.737492 +38 -0.7463315 +39 -0.3257742 +40 0 +41 -0.3034798 +42 -0.1622014 +43 0 +44 -0.02226392 +45 -0.02245855 +46 0 +47 0.02699729 +48 0.009051451 +49 0 +50 0.01051365 +51 0.005777087 +52 0 +53 -0.006008729 +54 0.001885232 +55 0 +56 -0.0158456 +57 -0.005523091 +58 0 +59 -0.02751863 +60 -0.02547978 + + +Inner cycle number 1: +Max det_pot = 0.006221691 + +Inner cycle number 2: +Max det_pot = 0.001266433 + +Inner cycle number 3: +Max det_pot = 0.001145787 + +Inner cycle number 4: +Max det_pot = 0.001036146 + +Inner cycle number 5: +Max det_pot = 0.0009365704 + +Inner cycle number 6: +Max det_pot = 0.0008462124 + +Inner cycle number 7: +Max det_pot = 0.000764284 + +Inner cycle number 8: +Max det_pot = 0.0006900519 + +Inner cycle number 9: +Max det_pot = 0.0006228368 + +Inner cycle number 10: +Max det_pot = 0.0005620114 + +Inner cycle number 11: +Max det_pot = 0.0005069975 + +Inner cycle number 12: +Max det_pot = 0.000457264 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003656765 +1 -0.0003068946 +2 -0.0003282306 +3 -0.0002907941 +4 -8.594693e-05 +5 -1.33228e-06 +6 0.0001573648 +7 0.0005600636 +8 0.0007892562 +9 0.001122799 +10 0.001879176 +11 0.002384646 +12 0.003039982 +13 0.004235501 +14 0.005076767 +15 0.006116532 +16 0.007810879 +17 0.008947542 +18 0.01027722 +19 0.01237548 +20 0.01335197 +21 0.01432053 +22 0.01602114 +23 0.0151752 +24 0.01367721 +25 0.01231242 +26 0.005261979 +27 -0.003831353 +28 -0.01433006 +29 -0.03700389 +30 -0.06402922 +31 -0.09541994 +32 -0.1553098 +33 -0.2224406 +34 -0.2988719 +35 -0.496925 +36 -0.8385665 +37 -0.5835298 +38 -0.3119345 +39 -0.2302179 +40 -0.1485013 +41 -0.06930957 +42 -0.04326097 +43 -0.01721237 +44 -0.003607564 +45 0.001152301 +46 0.005912167 +47 0.004207115 +48 0.002985553 +49 0.001763991 +50 -0.0002104893 +51 -0.001840223 +52 -0.003469957 +53 -0.003451679 +54 -0.005413057 +55 -0.007374436 +56 -0.007110862 +57 -0.01027516 +58 -0.01343946 +59 -0.01297911 +Maximum potential change = 0.001023465 +Maximum charge distribution change = 0.0008541349 + +Current early stop count is: 0 + +Starting outer iteration number: 523 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999365 +2 3.997072 +3 0 +4 3.999799 +5 3.996488 +6 0 +7 4.000308 +8 3.995559 +9 0 +10 4.001658 +11 3.99411 +12 0 +13 4.002238 +14 3.992253 +15 0 +16 4.00292 +17 3.989847 +18 0 +19 4.004621 +20 3.986259 +21 0 +22 4.007941 +23 3.980187 +24 0 +25 4.012037 +26 3.968476 +27 0 +28 4.016673 +29 3.939493 +30 0 +31 4.018201 +32 3.828701 +33 0 +34 4.007585 +35 3.044953 +36 0 +37 33.15949 +38 14.56186 +39 28.751 +40 0 +41 14.11395 +42 28.58491 +43 0 +44 13.83867 +45 28.44793 +46 0 +47 13.78336 +48 28.41353 +49 0 +50 13.80576 +51 28.4196 +52 0 +53 13.81633 +54 28.42068 +55 0 +56 13.83213 +57 28.4309 +58 0 +59 13.83785 +60 28.44804 + +Charge difference profile (A^-1): +1 -0.0005163878 +2 0.001726784 +3 0 +4 -0.0009421832 +5 0.002296546 +6 0 +7 -0.001459732 +8 0.00323971 +9 0 +10 -0.002800785 +11 0.004674887 +12 0 +13 -0.003390078 +14 0.006545818 +15 0 +16 -0.004062958 +17 0.008937634 +18 0 +19 -0.005772709 +20 0.0125396 +21 0 +22 -0.009084089 +23 0.01859757 +24 0 +25 -0.01318866 +26 0.03032232 +27 0 +28 -0.01781598 +29 0.05929235 +30 0 +31 -0.01935228 +32 0.1700977 +33 0 +34 -0.008727551 +35 0.9538321 +36 0 +37 -4.736916 +38 -0.7455596 +39 -0.3256121 +40 0 +41 -0.3036069 +42 -0.1623443 +43 0 +44 -0.02237177 +45 -0.02253781 +46 0 +47 0.02698821 +48 0.009035154 +49 0 +50 0.0105385 +51 0.005784832 +52 0 +53 -0.00598377 +54 0.001894598 +55 0 +56 -0.01582823 +57 -0.005514928 +58 0 +59 -0.02750143 +60 -0.02546849 + + +Inner cycle number 1: +Max det_pot = 0.006219467 + +Inner cycle number 2: +Max det_pot = 0.00126506 + +Inner cycle number 3: +Max det_pot = 0.001144538 + +Inner cycle number 4: +Max det_pot = 0.001035011 + +Inner cycle number 5: +Max det_pot = 0.0009355399 + +Inner cycle number 6: +Max det_pot = 0.0008452778 + +Inner cycle number 7: +Max det_pot = 0.0007634368 + +Inner cycle number 8: +Max det_pot = 0.0006892846 + +Inner cycle number 9: +Max det_pot = 0.0006221423 + +Inner cycle number 10: +Max det_pot = 0.0005613831 + +Inner cycle number 11: +Max det_pot = 0.0005064294 + +Inner cycle number 12: +Max det_pot = 0.0004567505 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003619236 +1 -0.0003030254 +2 -0.0003241912 +3 -0.000286615 +4 -8.134312e-05 +5 3.765583e-06 +6 0.0001629177 +7 0.0005664019 +8 0.0007964393 +9 0.001130755 +10 0.001888296 +11 0.002394952 +12 0.003051272 +13 0.004248132 +14 0.005090362 +15 0.006130456 +16 0.007825134 +17 0.008960593 +18 0.01028746 +19 0.01238193 +20 0.01335083 +21 0.01430851 +22 0.0159956 +23 0.015129 +24 0.01360507 +25 0.01220974 +26 0.00511837 +27 -0.004022301 +28 -0.01457376 +29 -0.03731145 +30 -0.06440546 +31 -0.09586804 +32 -0.1558376 +33 -0.2230474 +34 -0.2995548 +35 -0.4976948 +36 -0.8394864 +37 -0.5842987 +38 -0.3125828 +39 -0.230725 +40 -0.1488672 +41 -0.06953157 +42 -0.04341626 +43 -0.01730095 +44 -0.003642069 +45 0.001134818 +46 0.005911705 +47 0.004213449 +48 0.002993044 +49 0.001772639 +50 -0.0002063234 +51 -0.001837574 +52 -0.003468825 +53 -0.003455379 +54 -0.005418703 +55 -0.007382028 +56 -0.007122324 +57 -0.01028808 +58 -0.01345384 +59 -0.01299592 +Maximum potential change = 0.00102234 +Maximum charge distribution change = 0.0008576701 + +Current early stop count is: 0 + +Starting outer iteration number: 524 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999368 +2 3.997075 +3 0 +4 3.999803 +5 3.996492 +6 0 +7 4.000312 +8 3.995564 +9 0 +10 4.001663 +11 3.994115 +12 0 +13 4.002245 +14 3.99226 +15 0 +16 4.00293 +17 3.989857 +18 0 +19 4.004636 +20 3.986272 +21 0 +22 4.007961 +23 3.980201 +24 0 +25 4.012059 +26 3.968487 +27 0 +28 4.016692 +29 3.93949 +30 0 +31 4.018209 +32 3.828661 +33 0 +34 4.00758 +35 3.044819 +36 0 +37 33.15891 +38 14.56109 +39 28.75084 +40 0 +41 14.11408 +42 28.58506 +43 0 +44 13.83878 +45 28.44801 +46 0 +47 13.78337 +48 28.41355 +49 0 +50 13.80574 +51 28.4196 +52 0 +53 13.81631 +54 28.42067 +55 0 +56 13.83211 +57 28.4309 +58 0 +59 13.83783 +60 28.44803 + +Charge difference profile (A^-1): +1 -0.0005192719 +2 0.001723742 +3 0 +4 -0.0009453879 +5 0.002292689 +6 0 +7 -0.001463573 +8 0.003235001 +9 0 +10 -0.00280574 +11 0.00466962 +12 0 +13 -0.003397095 +14 0.006538905 +15 0 +16 -0.004073271 +17 0.008927923 +18 0 +19 -0.005787546 +20 0.01252693 +21 0 +22 -0.00910371 +23 0.01858374 +24 0 +25 -0.01321092 +26 0.03031156 +27 0 +28 -0.01783523 +29 0.05929526 +30 0 +31 -0.01936082 +32 0.1701375 +33 0 +34 -0.008722501 +35 0.953966 +36 0 +37 -4.736336 +38 -0.7447842 +39 -0.3254485 +40 0 +41 -0.3037328 +42 -0.1624867 +43 0 +44 -0.02247958 +45 -0.02261709 +46 0 +47 0.02697901 +48 0.009018796 +49 0 +50 0.0105633 +51 0.005792554 +52 0 +53 -0.00595879 +54 0.001903979 +55 0 +56 -0.01581078 +57 -0.005506716 +58 0 +59 -0.02748423 +60 -0.02545722 + + +Inner cycle number 1: +Max det_pot = 0.006217255 + +Inner cycle number 2: +Max det_pot = 0.001263686 + +Inner cycle number 3: +Max det_pot = 0.001143289 + +Inner cycle number 4: +Max det_pot = 0.001033876 + +Inner cycle number 5: +Max det_pot = 0.0009345093 + +Inner cycle number 6: +Max det_pot = 0.0008443429 + +Inner cycle number 7: +Max det_pot = 0.0007625895 + +Inner cycle number 8: +Max det_pot = 0.0006885172 + +Inner cycle number 9: +Max det_pot = 0.0006214477 + +Inner cycle number 10: +Max det_pot = 0.0005607547 + +Inner cycle number 11: +Max det_pot = 0.0005058612 + +Inner cycle number 12: +Max det_pot = 0.0004562369 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003581753 +1 -0.0002991658 +2 -0.0003201546 +3 -0.0002824393 +4 -7.675133e-05 +5 8.859736e-06 +6 0.0001684658 +7 0.0005727244 +8 0.0008036162 +9 0.001138704 +10 0.001897397 +11 0.002405242 +12 0.003062539 +13 0.004260721 +14 0.005103911 +15 0.006144317 +16 0.007839289 +17 0.00897353 +18 0.01029754 +19 0.01238818 +20 0.01334946 +21 0.01429621 +22 0.01596971 +23 0.01508244 +24 0.01353252 +25 0.0121066 +26 0.004974315 +27 -0.004213687 +28 -0.01481788 +29 -0.03761934 +30 -0.06478194 +31 -0.09631629 +32 -0.1563653 +33 -0.2236541 +34 -0.3002372 +35 -0.4984641 +36 -0.8404054 +37 -0.585067 +38 -0.3132309 +39 -0.2312321 +40 -0.1492332 +41 -0.06975384 +42 -0.04357178 +43 -0.01738972 +44 -0.003676709 +45 0.001117236 +46 0.00591118 +47 0.00421976 +48 0.003000524 +49 0.001781289 +50 -0.0002021458 +51 -0.001834913 +52 -0.00346768 +53 -0.003459067 +54 -0.005424338 +55 -0.007389609 +56 -0.007133775 +57 -0.01030098 +58 -0.01346819 +59 -0.01301272 +Maximum potential change = 0.001021214 +Maximum charge distribution change = 0.0008615064 + +Current early stop count is: 0 + +Starting outer iteration number: 525 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999371 +2 3.997078 +3 0 +4 3.999806 +5 3.996496 +6 0 +7 4.000316 +8 3.995569 +9 0 +10 4.001668 +11 3.994121 +12 0 +13 4.002253 +14 3.992267 +15 0 +16 4.002941 +17 3.989867 +18 0 +19 4.004651 +20 3.986285 +21 0 +22 4.00798 +23 3.980215 +24 0 +25 4.012082 +26 3.968498 +27 0 +28 4.016712 +29 3.939487 +30 0 +31 4.018218 +32 3.828622 +33 0 +34 4.007575 +35 3.044686 +36 0 +37 33.15832 +38 14.56031 +39 28.75067 +40 0 +41 14.1142 +42 28.5852 +43 0 +44 13.83889 +45 28.44809 +46 0 +47 13.78338 +48 28.41357 +49 0 +50 13.80571 +51 28.41959 +52 0 +53 13.81628 +54 28.42066 +55 0 +56 13.83209 +57 28.43089 +58 0 +59 13.83781 +60 28.44802 + +Charge difference profile (A^-1): +1 -0.0005221706 +2 0.001720621 +3 0 +4 -0.0009486111 +5 0.002288699 +6 0 +7 -0.001467435 +8 0.003230115 +9 0 +10 -0.002810718 +11 0.004664195 +12 0 +13 -0.003404137 +14 0.006531805 +15 0 +16 -0.004083611 +17 0.008917961 +18 0 +19 -0.005802402 +20 0.01251395 +21 0 +22 -0.009123331 +23 0.01856965 +24 0 +25 -0.01323316 +26 0.03030048 +27 0 +28 -0.01785445 +29 0.05929782 +30 0 +31 -0.01936933 +32 0.1701768 +33 0 +34 -0.008717451 +35 0.9540992 +36 0 +37 -4.735752 +38 -0.7440054 +39 -0.3252836 +40 0 +41 -0.3038575 +42 -0.1626286 +43 0 +44 -0.0225873 +45 -0.02269639 +46 0 +47 0.02696973 +48 0.009002376 +49 0 +50 0.01058801 +51 0.005800224 +52 0 +53 -0.005933833 +54 0.001913364 +55 0 +56 -0.01579326 +57 -0.00549847 +58 0 +59 -0.02746703 +60 -0.02544596 + + +Inner cycle number 1: +Max det_pot = 0.006215052 + +Inner cycle number 2: +Max det_pot = 0.001262312 + +Inner cycle number 3: +Max det_pot = 0.001142039 + +Inner cycle number 4: +Max det_pot = 0.00103274 + +Inner cycle number 5: +Max det_pot = 0.0009334785 + +Inner cycle number 6: +Max det_pot = 0.000843408 + +Inner cycle number 7: +Max det_pot = 0.0007617421 + +Inner cycle number 8: +Max det_pot = 0.0006877496 + +Inner cycle number 9: +Max det_pot = 0.0006207529 + +Inner cycle number 10: +Max det_pot = 0.0005601262 + +Inner cycle number 11: +Max det_pot = 0.0005052929 + +Inner cycle number 12: +Max det_pot = 0.0004557233 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003544322 +1 -0.0002953157 +2 -0.0003161214 +3 -0.0002782675 +4 -7.21715e-05 +5 1.39496e-05 +6 0.0001740085 +7 0.0005790312 +8 0.0008107863 +9 0.001146645 +10 0.001906479 +11 0.002415517 +12 0.003073783 +13 0.004273267 +14 0.005117414 +15 0.006158113 +16 0.007853345 +17 0.008986352 +18 0.01030747 +19 0.01239423 +20 0.01334786 +21 0.01428364 +22 0.0159435 +23 0.01503551 +24 0.01345956 +25 0.01200301 +26 0.004829815 +27 -0.00440551 +28 -0.01506243 +29 -0.03792757 +30 -0.06515867 +31 -0.09676469 +32 -0.156893 +33 -0.2242605 +34 -0.3009194 +35 -0.4992328 +36 -0.8413234 +37 -0.5858346 +38 -0.3138789 +39 -0.2317391 +40 -0.1495994 +41 -0.06997638 +42 -0.04372753 +43 -0.01747868 +44 -0.003711485 +45 0.001099555 +46 0.005910594 +47 0.004226048 +48 0.003007993 +49 0.001789939 +50 -0.0001979567 +51 -0.001832239 +52 -0.003466522 +53 -0.003462742 +54 -0.005429961 +55 -0.00739718 +56 -0.007145215 +57 -0.01031388 +58 -0.01348254 +59 -0.01302949 +Maximum potential change = 0.001020089 +Maximum charge distribution change = 0.0008653397 + +Current early stop count is: 0 + +Starting outer iteration number: 526 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999373 +2 3.997081 +3 0 +4 3.999809 +5 3.9965 +6 0 +7 4.00032 +8 3.995574 +9 0 +10 4.001673 +11 3.994126 +12 0 +13 4.00226 +14 3.992274 +15 0 +16 4.002951 +17 3.989877 +18 0 +19 4.004666 +20 3.986298 +21 0 +22 4.008 +23 3.98023 +24 0 +25 4.012104 +26 3.968509 +27 0 +28 4.016731 +29 3.939485 +30 0 +31 4.018226 +32 3.828583 +33 0 +34 4.00757 +35 3.044553 +36 0 +37 33.15773 +38 14.55952 +39 28.75051 +40 0 +41 14.11433 +42 28.58534 +43 0 +44 13.839 +45 28.44816 +46 0 +47 13.78339 +48 28.41358 +49 0 +50 13.80569 +51 28.41958 +52 0 +53 13.81626 +54 28.42065 +55 0 +56 13.83208 +57 28.43088 +58 0 +59 13.8378 +60 28.448 + +Charge difference profile (A^-1): +1 -0.0005250831 +2 0.001717463 +3 0 +4 -0.0009518517 +5 0.002284619 +6 0 +7 -0.001471318 +8 0.003225092 +9 0 +10 -0.002815717 +11 0.004658658 +12 0 +13 -0.003411202 +14 0.006524563 +15 0 +16 -0.004093975 +17 0.008907779 +18 0 +19 -0.005817278 +20 0.01250071 +21 0 +22 -0.009142953 +23 0.01855535 +24 0 +25 -0.01325537 +26 0.03028914 +27 0 +28 -0.01787363 +29 0.05929999 +30 0 +31 -0.01937782 +32 0.1702156 +33 0 +34 -0.0087124 +35 0.9542318 +36 0 +37 -4.735165 +38 -0.7432233 +39 -0.3251174 +40 0 +41 -0.3039809 +42 -0.16277 +43 0 +44 -0.02269491 +45 -0.02277567 +46 0 +47 0.02696035 +48 0.008985896 +49 0 +50 0.01061265 +51 0.005807853 +52 0 +53 -0.005908918 +54 0.001922736 +55 0 +56 -0.01577577 +57 -0.005490229 +58 0 +59 -0.02744983 +60 -0.02543471 + + +Inner cycle number 1: +Max det_pot = 0.006212858 + +Inner cycle number 2: +Max det_pot = 0.001260937 + +Inner cycle number 3: +Max det_pot = 0.001140789 + +Inner cycle number 4: +Max det_pot = 0.001031605 + +Inner cycle number 5: +Max det_pot = 0.0009324476 + +Inner cycle number 6: +Max det_pot = 0.0008424729 + +Inner cycle number 7: +Max det_pot = 0.0007608947 + +Inner cycle number 8: +Max det_pot = 0.0006869821 + +Inner cycle number 9: +Max det_pot = 0.0006200581 + +Inner cycle number 10: +Max det_pot = 0.0005594976 + +Inner cycle number 11: +Max det_pot = 0.0005047245 + +Inner cycle number 12: +Max det_pot = 0.0004552096 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003506948 +1 -0.0002914749 +2 -0.0003120919 +3 -0.0002741001 +4 -6.760344e-05 +5 1.903464e-05 +6 0.0001795452 +7 0.0005853225 +8 0.000817949 +9 0.001154576 +10 0.00191554 +11 0.002425775 +12 0.003085003 +13 0.004285771 +14 0.005130869 +15 0.006171843 +16 0.007867301 +17 0.008999057 +18 0.01031726 +19 0.01240008 +20 0.01334603 +21 0.01427079 +22 0.01591694 +23 0.01498821 +24 0.0133862 +25 0.01189897 +26 0.004684868 +27 -0.00459777 +28 -0.0153074 +29 -0.03823614 +30 -0.06553564 +31 -0.09721323 +32 -0.1574206 +33 -0.2248667 +34 -0.3016011 +35 -0.5000008 +36 -0.8422403 +37 -0.5866014 +38 -0.3145268 +39 -0.2322462 +40 -0.1499656 +41 -0.07019919 +42 -0.04388351 +43 -0.01756782 +44 -0.003746396 +45 0.001081775 +46 0.005909945 +47 0.004232312 +48 0.003015451 +49 0.001798591 +50 -0.0001937562 +51 -0.001829553 +52 -0.003465351 +53 -0.003466405 +54 -0.005435572 +55 -0.007404739 +56 -0.007156645 +57 -0.01032675 +58 -0.01349686 +59 -0.01304625 +Maximum potential change = 0.001018963 +Maximum charge distribution change = 0.0008690292 + +Current early stop count is: 0 + +Starting outer iteration number: 527 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999376 +2 3.997084 +3 0 +4 3.999812 +5 3.996504 +6 0 +7 4.000324 +8 3.995579 +9 0 +10 4.001678 +11 3.994132 +12 0 +13 4.002267 +14 3.992281 +15 0 +16 4.002961 +17 3.989887 +18 0 +19 4.004681 +20 3.986311 +21 0 +22 4.00802 +23 3.980244 +24 0 +25 4.012126 +26 3.968521 +27 0 +28 4.01675 +29 3.939483 +30 0 +31 4.018235 +32 3.828545 +33 0 +34 4.007564 +35 3.044421 +36 0 +37 33.15714 +38 14.55874 +39 28.75034 +40 0 +41 14.11445 +42 28.58548 +43 0 +44 13.8391 +45 28.44824 +46 0 +47 13.7834 +48 28.4136 +49 0 +50 13.80566 +51 28.41957 +52 0 +53 13.81623 +54 28.42064 +55 0 +56 13.83206 +57 28.43087 +58 0 +59 13.83778 +60 28.44799 + +Charge difference profile (A^-1): +1 -0.0005280075 +2 0.001714311 +3 0 +4 -0.0009551074 +5 0.002280495 +6 0 +7 -0.001475217 +8 0.003219978 +9 0 +10 -0.002820735 +11 0.004653053 +12 0 +13 -0.003418288 +14 0.006517223 +15 0 +16 -0.004104362 +17 0.008897419 +18 0 +19 -0.005832169 +20 0.01248724 +21 0 +22 -0.009162572 +23 0.01854087 +24 0 +25 -0.01327756 +26 0.03027756 +27 0 +28 -0.01789276 +29 0.05930182 +30 0 +31 -0.01938626 +32 0.170254 +33 0 +34 -0.008707345 +35 0.9543638 +36 0 +37 -4.734573 +38 -0.7424377 +39 -0.3249499 +40 0 +41 -0.3041032 +42 -0.162911 +43 0 +44 -0.02280241 +45 -0.02285495 +46 0 +47 0.02695087 +48 0.008969356 +49 0 +50 0.01063726 +51 0.005815469 +52 0 +53 -0.005883985 +54 0.00193211 +55 0 +56 -0.01575829 +57 -0.005481996 +58 0 +59 -0.02743265 +60 -0.02542348 + + +Inner cycle number 1: +Max det_pot = 0.006210672 + +Inner cycle number 2: +Max det_pot = 0.001259563 + +Inner cycle number 3: +Max det_pot = 0.001139539 + +Inner cycle number 4: +Max det_pot = 0.001030469 + +Inner cycle number 5: +Max det_pot = 0.0009314165 + +Inner cycle number 6: +Max det_pot = 0.0008415377 + +Inner cycle number 7: +Max det_pot = 0.0007600471 + +Inner cycle number 8: +Max det_pot = 0.0006862144 + +Inner cycle number 9: +Max det_pot = 0.0006193633 + +Inner cycle number 10: +Max det_pot = 0.000558869 + +Inner cycle number 11: +Max det_pot = 0.0005041561 + +Inner cycle number 12: +Max det_pot = 0.0004546959 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003469633 +1 -0.0002876431 +2 -0.0003080665 +3 -0.0002699375 +4 -6.304682e-05 +5 2.411438e-05 +6 0.0001850755 +7 0.0005915985 +8 0.0008251035 +9 0.001162497 +10 0.001924582 +11 0.002436016 +12 0.003096198 +13 0.004298233 +14 0.005144276 +15 0.006185506 +16 0.007881157 +17 0.009011645 +18 0.01032689 +19 0.01240572 +20 0.01334396 +21 0.01425766 +22 0.01589005 +23 0.01494054 +24 0.01331243 +25 0.01179447 +26 0.004539476 +27 -0.004790466 +28 -0.0155528 +29 -0.03854504 +30 -0.06591285 +31 -0.09766191 +32 -0.1579482 +33 -0.2254727 +34 -0.3022825 +35 -0.5007683 +36 -0.8431563 +37 -0.5873675 +38 -0.3151745 +39 -0.2327532 +40 -0.150332 +41 -0.07042226 +42 -0.04403971 +43 -0.01765716 +44 -0.003781442 +45 0.001063896 +46 0.005909235 +47 0.004238553 +48 0.003022898 +49 0.001807243 +50 -0.0001895442 +51 -0.001826856 +52 -0.003464167 +53 -0.003470055 +54 -0.005441171 +55 -0.007412287 +56 -0.007168064 +57 -0.01033962 +58 -0.01351117 +59 -0.013063 +Maximum potential change = 0.001017837 +Maximum charge distribution change = 0.0008728184 + +Current early stop count is: 0 + +Starting outer iteration number: 528 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999379 +2 3.997087 +3 0 +4 3.999816 +5 3.996509 +6 0 +7 4.000328 +8 3.995584 +9 0 +10 4.001683 +11 3.994137 +12 0 +13 4.002274 +14 3.992289 +15 0 +16 4.002972 +17 3.989898 +18 0 +19 4.004695 +20 3.986325 +21 0 +22 4.008039 +23 3.980259 +24 0 +25 4.012148 +26 3.968533 +27 0 +28 4.016769 +29 3.939482 +30 0 +31 4.018243 +32 3.828507 +33 0 +34 4.007559 +35 3.04429 +36 0 +37 33.15655 +38 14.55795 +39 28.75017 +40 0 +41 14.11457 +42 28.58562 +43 0 +44 13.83921 +45 28.44832 +46 0 +47 13.78341 +48 28.41362 +49 0 +50 13.80564 +51 28.41957 +52 0 +53 13.81621 +54 28.42063 +55 0 +56 13.83204 +57 28.43086 +58 0 +59 13.83776 +60 28.44798 + +Charge difference profile (A^-1): +1 -0.0005309422 +2 0.001711185 +3 0 +4 -0.0009583766 +5 0.002276339 +6 0 +7 -0.001479133 +8 0.003214774 +9 0 +10 -0.00282577 +11 0.004647387 +12 0 +13 -0.003425393 +14 0.006509789 +15 0 +16 -0.00411477 +17 0.008886871 +18 0 +19 -0.005847075 +20 0.01247353 +21 0 +22 -0.009182186 +23 0.0185262 +24 0 +25 -0.01329971 +26 0.03026571 +27 0 +28 -0.01791184 +29 0.05930324 +30 0 +31 -0.01939467 +32 0.1702918 +33 0 +34 -0.008702284 +35 0.9544952 +36 0 +37 -4.733977 +38 -0.7416487 +39 -0.3247809 +40 0 +41 -0.3042242 +42 -0.1630514 +43 0 +44 -0.02290976 +45 -0.02293421 +46 0 +47 0.02694135 +48 0.008952762 +49 0 +50 0.01066184 +51 0.005823066 +52 0 +53 -0.005859017 +54 0.001941491 +55 0 +56 -0.01574079 +57 -0.005473758 +58 0 +59 -0.02741549 +60 -0.02541226 + + +Inner cycle number 1: +Max det_pot = 0.006208493 + +Inner cycle number 2: +Max det_pot = 0.001258188 + +Inner cycle number 3: +Max det_pot = 0.001138288 + +Inner cycle number 4: +Max det_pot = 0.001029333 + +Inner cycle number 5: +Max det_pot = 0.0009303852 + +Inner cycle number 6: +Max det_pot = 0.0008406024 + +Inner cycle number 7: +Max det_pot = 0.0007591993 + +Inner cycle number 8: +Max det_pot = 0.0006854466 + +Inner cycle number 9: +Max det_pot = 0.0006186683 + +Inner cycle number 10: +Max det_pot = 0.0005582403 + +Inner cycle number 11: +Max det_pot = 0.0005035877 + +Inner cycle number 12: +Max det_pot = 0.0004541821 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003432381 +1 -0.00028382 +2 -0.0003040456 +3 -0.0002657801 +4 -5.850135e-05 +5 2.918838e-05 +6 0.0001905988 +7 0.0005978594 +8 0.0008322494 +9 0.001170407 +10 0.001933605 +11 0.002446238 +12 0.003107368 +13 0.004310652 +14 0.005157633 +15 0.006199101 +16 0.007894913 +17 0.009024115 +18 0.01033637 +19 0.01241117 +20 0.01334166 +21 0.01424426 +22 0.01586282 +23 0.0148925 +24 0.01323826 +25 0.01168953 +26 0.004393639 +27 -0.004983598 +28 -0.01579863 +29 -0.03885429 +30 -0.06629031 +31 -0.09811074 +32 -0.1584758 +33 -0.2260785 +34 -0.3029635 +35 -0.5015351 +36 -0.8440712 +37 -0.5881329 +38 -0.315822 +39 -0.2332603 +40 -0.1506986 +41 -0.0706456 +42 -0.04419614 +43 -0.01774668 +44 -0.003816624 +45 0.001045919 +46 0.005908461 +47 0.004244771 +48 0.003030334 +49 0.001815896 +50 -0.0001853208 +51 -0.001824146 +52 -0.00346297 +53 -0.003473694 +54 -0.005446759 +55 -0.007419825 +56 -0.007179473 +57 -0.01035247 +58 -0.01352547 +59 -0.01307972 +Maximum potential change = 0.001016711 +Maximum charge distribution change = 0.0008766714 + +Current early stop count is: 0 + +Starting outer iteration number: 529 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999382 +2 3.997091 +3 0 +4 3.999819 +5 3.996513 +6 0 +7 4.000331 +8 3.995589 +9 0 +10 4.001688 +11 3.994143 +12 0 +13 4.002281 +14 3.992296 +15 0 +16 4.002982 +17 3.989909 +18 0 +19 4.00471 +20 3.986339 +21 0 +22 4.008059 +23 3.980274 +24 0 +25 4.01217 +26 3.968545 +27 0 +28 4.016788 +29 3.939481 +30 0 +31 4.018251 +32 3.82847 +33 0 +34 4.007554 +35 3.044159 +36 0 +37 33.15595 +38 14.55716 +39 28.75 +40 0 +41 14.11469 +42 28.58576 +43 0 +44 13.83932 +45 28.4484 +46 0 +47 13.78342 +48 28.41363 +49 0 +50 13.80561 +51 28.41956 +52 0 +53 13.81618 +54 28.42062 +55 0 +56 13.83202 +57 28.43085 +58 0 +59 13.83775 +60 28.44797 + +Charge difference profile (A^-1): +1 -0.0005338874 +2 0.001708051 +3 0 +4 -0.0009616597 +5 0.002272086 +6 0 +7 -0.001483065 +8 0.003209384 +9 0 +10 -0.002830822 +11 0.00464158 +12 0 +13 -0.003432518 +14 0.006502163 +15 0 +16 -0.0041252 +17 0.008875986 +18 0 +19 -0.005861998 +20 0.01245937 +21 0 +22 -0.009201798 +23 0.01851116 +24 0 +25 -0.01332184 +26 0.03025337 +27 0 +28 -0.01793089 +29 0.05930395 +30 0 +31 -0.01940306 +32 0.1703286 +33 0 +34 -0.008697221 +35 0.9546256 +36 0 +37 -4.733378 +38 -0.7408564 +39 -0.3246107 +40 0 +41 -0.304344 +42 -0.1631913 +43 0 +44 -0.02301695 +45 -0.02301342 +46 0 +47 0.02693182 +48 0.008936126 +49 0 +50 0.01068641 +51 0.005830651 +52 0 +53 -0.005834066 +54 0.001950857 +55 0 +56 -0.01572331 +57 -0.005465533 +58 0 +59 -0.02739834 +60 -0.02540106 + + +Inner cycle number 1: +Max det_pot = 0.006206322 + +Inner cycle number 2: +Max det_pot = 0.001256813 + +Inner cycle number 3: +Max det_pot = 0.001137038 + +Inner cycle number 4: +Max det_pot = 0.001028197 + +Inner cycle number 5: +Max det_pot = 0.0009293538 + +Inner cycle number 6: +Max det_pot = 0.0008396669 + +Inner cycle number 7: +Max det_pot = 0.0007583515 + +Inner cycle number 8: +Max det_pot = 0.0006846787 + +Inner cycle number 9: +Max det_pot = 0.0006179732 + +Inner cycle number 10: +Max det_pot = 0.0005576115 + +Inner cycle number 11: +Max det_pot = 0.0005030191 + +Inner cycle number 12: +Max det_pot = 0.0004536683 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003395195 +1 -0.0002800053 +2 -0.0003000293 +3 -0.0002616282 +4 -5.396705e-05 +5 3.425623e-05 +6 0.0001961146 +7 0.000604105 +8 0.0008393862 +9 0.001178307 +10 0.001942608 +11 0.002456442 +12 0.003118511 +13 0.004323028 +14 0.005170941 +15 0.006212627 +16 0.007908567 +17 0.009036465 +18 0.0103457 +19 0.0124164 +20 0.01333913 +21 0.01423057 +22 0.01583525 +23 0.01484409 +24 0.01316368 +25 0.01158413 +26 0.004247357 +27 -0.005177165 +28 -0.01604488 +29 -0.03916387 +30 -0.066668 +31 -0.09855971 +32 -0.1590033 +33 -0.2266841 +34 -0.3036441 +35 -0.5023014 +36 -0.8449851 +37 -0.5888976 +38 -0.3164694 +39 -0.2337673 +40 -0.1510652 +41 -0.0708692 +42 -0.0443528 +43 -0.0178364 +44 -0.003851942 +45 0.001027842 +46 0.005907626 +47 0.004250964 +48 0.003037757 +49 0.001824551 +50 -0.000181086 +51 -0.001821423 +52 -0.003461761 +53 -0.003477319 +54 -0.005452335 +55 -0.007427351 +56 -0.007190871 +57 -0.01036531 +58 -0.01353975 +59 -0.01309642 +Maximum potential change = 0.001015585 +Maximum charge distribution change = 0.0008803974 + +Current early stop count is: 0 + +Starting outer iteration number: 530 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999385 +2 3.997094 +3 0 +4 3.999822 +5 3.996517 +6 0 +7 4.000335 +8 3.995595 +9 0 +10 4.001693 +11 3.99415 +12 0 +13 4.002288 +14 3.992305 +15 0 +16 4.002993 +17 3.989921 +18 0 +19 4.004725 +20 3.986354 +21 0 +22 4.008079 +23 3.98029 +24 0 +25 4.012192 +26 3.968559 +27 0 +28 4.016807 +29 3.939482 +30 0 +31 4.01826 +32 3.828435 +33 0 +34 4.007549 +35 3.044031 +36 0 +37 33.15534 +38 14.55636 +39 28.74983 +40 0 +41 14.11481 +42 28.5859 +43 0 +44 13.83943 +45 28.44848 +46 0 +47 13.78343 +48 28.41365 +49 0 +50 13.80559 +51 28.41955 +52 0 +53 13.81616 +54 28.42061 +55 0 +56 13.83201 +57 28.43085 +58 0 +59 13.83773 +60 28.44796 + +Charge difference profile (A^-1): +1 -0.000536844 +2 0.001704761 +3 0 +4 -0.000964959 +5 0.002267505 +6 0 +7 -0.001487018 +8 0.003203501 +9 0 +10 -0.002835895 +11 0.004635363 +12 0 +13 -0.003439667 +14 0.006494033 +15 0 +16 -0.004135659 +17 0.008864331 +18 0 +19 -0.005876944 +20 0.01244426 +21 0 +22 -0.009221413 +23 0.01849527 +24 0 +25 -0.01334395 +26 0.0302399 +27 0 +28 -0.01794991 +29 0.05930315 +30 0 +31 -0.01941143 +32 0.1703636 +33 0 +34 -0.008692167 +35 0.9547542 +36 0 +37 -4.732775 +38 -0.7400608 +39 -0.3244393 +40 0 +41 -0.3044625 +42 -0.1633307 +43 0 +44 -0.02312396 +45 -0.02309259 +46 0 +47 0.02692225 +48 0.008919455 +49 0 +50 0.01071104 +51 0.00583826 +52 0 +53 -0.005809141 +54 0.001960199 +55 0 +56 -0.0157059 +57 -0.005457337 +58 0 +59 -0.02738121 +60 -0.02538987 + + +Inner cycle number 1: +Max det_pot = 0.006204163 + +Inner cycle number 2: +Max det_pot = 0.001255438 + +Inner cycle number 3: +Max det_pot = 0.001135787 + +Inner cycle number 4: +Max det_pot = 0.00102706 + +Inner cycle number 5: +Max det_pot = 0.0009283224 + +Inner cycle number 6: +Max det_pot = 0.0008387314 + +Inner cycle number 7: +Max det_pot = 0.0007575037 + +Inner cycle number 8: +Max det_pot = 0.0006839108 + +Inner cycle number 9: +Max det_pot = 0.0006172782 + +Inner cycle number 10: +Max det_pot = 0.0005569828 + +Inner cycle number 11: +Max det_pot = 0.0005024506 + +Inner cycle number 12: +Max det_pot = 0.0004531545 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003358078 +1 -0.0002761996 +2 -0.0002960182 +3 -0.0002574823 +4 -4.944488e-05 +5 3.931743e-05 +6 0.0002016223 +7 0.0006103337 +8 0.0008465132 +9 0.001186196 +10 0.00195159 +11 0.002466627 +12 0.003129627 +13 0.004335359 +14 0.005184198 +15 0.006226084 +16 0.007922119 +17 0.009048694 +18 0.01035487 +19 0.01242144 +20 0.01333636 +21 0.01421661 +22 0.01580734 +23 0.01479531 +24 0.01308869 +25 0.01147828 +26 0.00410063 +27 -0.005371168 +28 -0.01629155 +29 -0.03947378 +30 -0.06704594 +31 -0.09900883 +32 -0.1595308 +33 -0.2272895 +34 -0.3043244 +35 -0.503067 +36 -0.845898 +37 -0.5896616 +38 -0.3171166 +39 -0.2342743 +40 -0.151432 +41 -0.07109306 +42 -0.04450968 +43 -0.0179263 +44 -0.003887395 +45 0.001009667 +46 0.005906728 +47 0.004257134 +48 0.00304517 +49 0.001833206 +50 -0.0001768398 +51 -0.001818689 +52 -0.003460538 +53 -0.003480933 +54 -0.0054579 +55 -0.007434866 +56 -0.007202258 +57 -0.01037814 +58 -0.01355402 +59 -0.01311311 +Maximum potential change = 0.001014459 +Maximum charge distribution change = 0.0008840063 + +Current early stop count is: 0 + +Starting outer iteration number: 531 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999388 +2 3.997098 +3 0 +4 3.999825 +5 3.996523 +6 0 +7 4.000339 +8 3.995602 +9 0 +10 4.001698 +11 3.994157 +12 0 +13 4.002295 +14 3.992314 +15 0 +16 4.003003 +17 3.989934 +18 0 +19 4.00474 +20 3.986372 +21 0 +22 4.008098 +23 3.980308 +24 0 +25 4.012214 +26 3.968575 +27 0 +28 4.016826 +29 3.939486 +30 0 +31 4.018268 +32 3.828404 +33 0 +34 4.007544 +35 3.043906 +36 0 +37 33.15474 +38 14.55556 +39 28.74966 +40 0 +41 14.11493 +42 28.58604 +43 0 +44 13.83953 +45 28.44856 +46 0 +47 13.78343 +48 28.41367 +49 0 +50 13.80557 +51 28.41954 +52 0 +53 13.81613 +54 28.4206 +55 0 +56 13.83199 +57 28.43084 +58 0 +59 13.83771 +60 28.44795 + +Charge difference profile (A^-1): +1 -0.0005398179 +2 0.00170085 +3 0 +4 -0.0009682842 +5 0.002261915 +6 0 +7 -0.001491004 +8 0.003196249 +9 0 +10 -0.002840998 +11 0.004627963 +12 0 +13 -0.003446852 +14 0.006484516 +15 0 +16 -0.004146167 +17 0.008850705 +18 0 +19 -0.005891937 +20 0.01242673 +21 0 +22 -0.009241052 +23 0.01847721 +24 0 +25 -0.01336606 +26 0.03022365 +27 0 +28 -0.01796894 +29 0.05929875 +30 0 +31 -0.01941983 +32 0.1703943 +33 0 +34 -0.008687157 +35 0.9548791 +36 0 +37 -4.732168 +38 -0.7392621 +39 -0.3242666 +40 0 +41 -0.3045798 +42 -0.1634695 +43 0 +44 -0.02323078 +45 -0.02317168 +46 0 +47 0.02691267 +48 0.00890277 +49 0 +50 0.01073584 +51 0.00584597 +52 0 +53 -0.005784209 +54 0.001969516 +55 0 +56 -0.01568854 +57 -0.005449158 +58 0 +59 -0.02736413 +60 -0.02537873 + + +Inner cycle number 1: +Max det_pot = 0.006202027 + +Inner cycle number 2: +Max det_pot = 0.001254063 + +Inner cycle number 3: +Max det_pot = 0.001134537 + +Inner cycle number 4: +Max det_pot = 0.001025924 + +Inner cycle number 5: +Max det_pot = 0.0009272912 + +Inner cycle number 6: +Max det_pot = 0.0008377961 + +Inner cycle number 7: +Max det_pot = 0.000756656 + +Inner cycle number 8: +Max det_pot = 0.0006831431 + +Inner cycle number 9: +Max det_pot = 0.0006165833 + +Inner cycle number 10: +Max det_pot = 0.0005563541 + +Inner cycle number 11: +Max det_pot = 0.0005018822 + +Inner cycle number 12: +Max det_pot = 0.0004526408 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003321036 +1 -0.0002724051 +2 -0.0002920126 +3 -0.0002533431 +4 -4.493845e-05 +5 4.437118e-05 +6 0.0002071211 +7 0.0006165406 +8 0.0008536294 +9 0.001194072 +10 0.001960546 +11 0.002476792 +12 0.003140716 +13 0.004347641 +14 0.005197403 +15 0.006239469 +16 0.007935559 +17 0.0090608 +18 0.01036388 +19 0.01242625 +20 0.01333336 +21 0.01420236 +22 0.01577909 +23 0.01474616 +24 0.01301329 +25 0.01137197 +26 0.003953457 +27 -0.005565607 +28 -0.01653866 +29 -0.03978403 +30 -0.06742412 +31 -0.09945812 +32 -0.1600583 +33 -0.2278946 +34 -0.3050043 +35 -0.503832 +36 -0.8468099 +37 -0.5904249 +38 -0.3177637 +39 -0.2347813 +40 -0.1517989 +41 -0.07131719 +42 -0.04466679 +43 -0.01801639 +44 -0.003922983 +45 0.0009913924 +46 0.005905768 +47 0.004263281 +48 0.003052571 +49 0.001841862 +50 -0.0001725822 +51 -0.001815943 +52 -0.003459303 +53 -0.003484534 +54 -0.005463452 +55 -0.007442371 +56 -0.007213635 +57 -0.01039095 +58 -0.01356827 +59 -0.01312978 +Maximum potential change = 0.001013333 +Maximum charge distribution change = 0.0008873757 + +Current early stop count is: 0 + +Starting outer iteration number: 532 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999391 +2 3.997104 +3 0 +4 3.999829 +5 3.996531 +6 0 +7 4.000343 +8 3.995613 +9 0 +10 4.001703 +11 3.994168 +12 0 +13 4.002302 +14 3.992327 +15 0 +16 4.003014 +17 3.989953 +18 0 +19 4.004755 +20 3.986396 +21 0 +22 4.008118 +23 3.980331 +24 0 +25 4.012237 +26 3.968598 +27 0 +28 4.016845 +29 3.9395 +30 0 +31 4.018277 +32 3.828385 +33 0 +34 4.007539 +35 3.04379 +36 0 +37 33.15413 +38 14.55476 +39 28.74948 +40 0 +41 14.11504 +42 28.58618 +43 0 +44 13.83964 +45 28.44864 +46 0 +47 13.78344 +48 28.41368 +49 0 +50 13.80554 +51 28.41953 +52 0 +53 13.81611 +54 28.42059 +55 0 +56 13.83197 +57 28.43083 +58 0 +59 13.83769 +60 28.44794 + +Charge difference profile (A^-1): +1 -0.0005428317 +2 0.001695028 +3 0 +4 -0.0009716676 +5 0.002253464 +6 0 +7 -0.001495065 +8 0.003185274 +9 0 +10 -0.002846166 +11 0.004617294 +12 0 +13 -0.003454113 +14 0.006471234 +15 0 +16 -0.004156781 +17 0.008831925 +18 0 +19 -0.005907043 +20 0.01240299 +21 0 +22 -0.009260774 +23 0.01845347 +24 0 +25 -0.01338825 +26 0.03020021 +27 0 +28 -0.0179881 +29 0.05928528 +30 0 +31 -0.01942839 +32 0.1704141 +33 0 +34 -0.008682286 +35 0.9549946 +36 0 +37 -4.731559 +38 -0.7384611 +39 -0.3240932 +40 0 +41 -0.3046959 +42 -0.1636079 +43 0 +44 -0.02333741 +45 -0.02325072 +46 0 +47 0.02690306 +48 0.008886114 +49 0 +50 0.01076112 +51 0.005853953 +52 0 +53 -0.005759163 +54 0.001978842 +55 0 +56 -0.01567104 +57 -0.005440888 +58 0 +59 -0.02734705 +60 -0.02536767 + + +Inner cycle number 1: +Max det_pot = 0.006199948 + +Inner cycle number 2: +Max det_pot = 0.001252689 + +Inner cycle number 3: +Max det_pot = 0.001133287 + +Inner cycle number 4: +Max det_pot = 0.001024789 + +Inner cycle number 5: +Max det_pot = 0.0009262608 + +Inner cycle number 6: +Max det_pot = 0.0008368616 + +Inner cycle number 7: +Max det_pot = 0.000755809 + +Inner cycle number 8: +Max det_pot = 0.000682376 + +Inner cycle number 9: +Max det_pot = 0.000615889 + +Inner cycle number 10: +Max det_pot = 0.000555726 + +Inner cycle number 11: +Max det_pot = 0.0005013143 + +Inner cycle number 12: +Max det_pot = 0.0004521275 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003284086 +1 -0.0002686292 +2 -0.0002880138 +3 -0.0002492121 +4 -4.045848e-05 +5 4.941577e-05 +6 0.0002126086 +7 0.000622712 +8 0.0008607327 +9 0.001201934 +10 0.001969465 +11 0.002486935 +12 0.003151774 +13 0.004359858 +14 0.005210553 +15 0.006252779 +16 0.007948869 +17 0.009072781 +18 0.01037274 +19 0.01243083 +20 0.01333011 +21 0.01418783 +22 0.01575047 +23 0.01469664 +24 0.01293747 +25 0.01126517 +26 0.003805836 +27 -0.005760487 +28 -0.01678625 +29 -0.04009462 +30 -0.06780255 +31 -0.0999076 +32 -0.1605857 +33 -0.2284996 +34 -0.3056839 +35 -0.5045965 +36 -0.8477208 +37 -0.5911874 +38 -0.3184106 +39 -0.2352882 +40 -0.1521659 +41 -0.07154158 +42 -0.04482413 +43 -0.01810667 +44 -0.003958707 +45 0.0009730191 +46 0.005904745 +47 0.004269403 +48 0.003059961 +49 0.00185052 +50 -0.0001683131 +51 -0.001813184 +52 -0.003458055 +53 -0.003488123 +54 -0.005468993 +55 -0.007449864 +56 -0.007225001 +57 -0.01040375 +58 -0.0135825 +59 -0.01314643 +Maximum potential change = 0.001012208 +Maximum charge distribution change = 0.0008900546 + +Current early stop count is: 0 + +Starting outer iteration number: 533 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999394 +2 3.997113 +3 0 +4 3.999832 +5 3.996545 +6 0 +7 4.000348 +8 3.995631 +9 0 +10 4.001709 +11 3.994184 +12 0 +13 4.00231 +14 3.992348 +15 0 +16 4.003025 +17 3.989981 +18 0 +19 4.004771 +20 3.986431 +21 0 +22 4.008138 +23 3.980366 +24 0 +25 4.012259 +26 3.968635 +27 0 +28 4.016865 +29 3.93953 +30 0 +31 4.018286 +32 3.828384 +33 0 +34 4.007535 +35 3.043691 +36 0 +37 33.15352 +38 14.55396 +39 28.74931 +40 0 +41 14.11516 +42 28.58632 +43 0 +44 13.83975 +45 28.44872 +46 0 +47 13.78345 +48 28.4137 +49 0 +50 13.80551 +51 28.41953 +52 0 +53 13.81608 +54 28.42058 +55 0 +56 13.83195 +57 28.43082 +58 0 +59 13.83768 +60 28.44793 + +Charge difference profile (A^-1): +1 -0.0005459405 +2 0.001685488 +3 0 +4 -0.0009751792 +5 0.002239574 +6 0 +7 -0.001499285 +8 0.003167319 +9 0 +10 -0.002851472 +11 0.004600461 +12 0 +13 -0.003461532 +14 0.006450896 +15 0 +16 -0.004167612 +17 0.008803601 +18 0 +19 -0.005922383 +20 0.01236779 +21 0 +22 -0.009280691 +23 0.01841922 +24 0 +25 -0.01341064 +26 0.03016358 +27 0 +28 -0.01800755 +29 0.05925526 +30 0 +31 -0.0194373 +32 0.1704143 +33 0 +34 -0.00867772 +35 0.9550934 +36 0 +37 -4.730949 +38 -0.7376587 +39 -0.3239193 +40 0 +41 -0.3048107 +42 -0.1637457 +43 0 +44 -0.02344424 +45 -0.02332994 +46 0 +47 0.0268932 +48 0.008869531 +49 0 +50 0.01078729 +51 0.005862436 +52 0 +53 -0.005733733 +54 0.001988355 +55 0 +56 -0.01565248 +57 -0.005432029 +58 0 +59 -0.0273298 +60 -0.02535669 + + +Inner cycle number 1: +Max det_pot = 0.006197978 + +Inner cycle number 2: +Max det_pot = 0.001251317 + +Inner cycle number 3: +Max det_pot = 0.00113204 + +Inner cycle number 4: +Max det_pot = 0.001023656 + +Inner cycle number 5: +Max det_pot = 0.0009252319 + +Inner cycle number 6: +Max det_pot = 0.0008359284 + +Inner cycle number 7: +Max det_pot = 0.0007549633 + +Inner cycle number 8: +Max det_pot = 0.0006816101 + +Inner cycle number 9: +Max det_pot = 0.0006151957 + +Inner cycle number 10: +Max det_pot = 0.0005550989 + +Inner cycle number 11: +Max det_pot = 0.0005007472 + +Inner cycle number 12: +Max det_pot = 0.000451615 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.0003247264 +1 -0.0002648856 +2 -0.0002840241 +3 -0.0002450927 +4 -3.602485e-05 +5 5.444799e-05 +6 0.0002180808 +7 0.0006288223 +8 0.0008678191 +9 0.001209777 +10 0.001978324 +11 0.002497051 +12 0.003162797 +13 0.004371986 +14 0.005223644 +15 0.006266009 +16 0.007962013 +17 0.00908463 +18 0.01038143 +19 0.01243513 +20 0.01332662 +21 0.014173 +22 0.01572144 +23 0.01464673 +24 0.01286124 +25 0.01115783 +26 0.00365776 +27 -0.005955816 +28 -0.01703436 +29 -0.04040556 +30 -0.06818123 +31 -0.1003574 +32 -0.1611131 +33 -0.2291044 +34 -0.3063633 +35 -0.5053605 +36 -0.8486307 +37 -0.5919492 +38 -0.3190574 +39 -0.2357952 +40 -0.152533 +41 -0.07176623 +42 -0.04498169 +43 -0.01819714 +44 -0.003994567 +45 0.0009545467 +46 0.00590366 +47 0.004275502 +48 0.003067341 +49 0.00185918 +50 -0.0001640321 +51 -0.001810413 +52 -0.003456793 +53 -0.003491699 +54 -0.005474522 +55 -0.007457345 +56 -0.007236356 +57 -0.01041654 +58 -0.01359672 +59 -0.01316306 +Maximum potential change = 0.001011085 +Maximum charge distribution change = 0.0008915758 + +Current early stop count is: 0 + +Starting outer iteration number: 534 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999397 +2 3.997117 +3 0 +4 3.999836 +5 3.996552 +6 0 +7 4.000352 +8 3.99564 +9 0 +10 4.001714 +11 3.994193 +12 0 +13 4.002317 +14 3.992359 +15 0 +16 4.003035 +17 3.989997 +18 0 +19 4.004786 +20 3.986451 +21 0 +22 4.008158 +23 3.980386 +24 0 +25 4.012281 +26 3.968655 +27 0 +28 4.016884 +29 3.939539 +30 0 +31 4.018294 +32 3.82836 +33 0 +34 4.00753 +35 3.043572 +36 0 +37 33.1529 +38 14.55315 +39 28.74913 +40 0 +41 14.11527 +42 28.58645 +43 0 +44 13.83985 +45 28.4488 +46 0 +47 13.78347 +48 28.41372 +49 0 +50 13.80549 +51 28.41952 +52 0 +53 13.81606 +54 28.42057 +55 0 +56 13.83193 +57 28.43081 +58 0 +59 13.83766 +60 28.44792 + +Charge difference profile (A^-1): +1 -0.000549049 +2 0.001681222 +3 0 +4 -0.0009786628 +5 0.002233059 +6 0 +7 -0.00150345 +8 0.003158579 +9 0 +10 -0.002856756 +11 0.004591833 +12 0 +13 -0.00346891 +14 0.00643985 +15 0 +16 -0.004178337 +17 0.008787572 +18 0 +19 -0.005937587 +20 0.01234717 +21 0 +22 -0.009300486 +23 0.01839843 +24 0 +25 -0.01343285 +26 0.03014362 +27 0 +28 -0.01802668 +29 0.05924595 +30 0 +31 -0.01944585 +32 0.1704388 +33 0 +34 -0.008672913 +35 0.9552126 +36 0 +37 -4.73033 +38 -0.7368507 +39 -0.3237433 +40 0 +41 -0.3049241 +42 -0.1638831 +43 0 +44 -0.02355239 +45 -0.02341008 +46 0 +47 0.02688243 +48 0.008852679 +49 0 +50 0.01081246 +51 0.00587035 +52 0 +53 -0.005708134 +54 0.001998258 +55 0 +56 -0.01563213 +57 -0.005422279 +58 0 +59 -0.0273121 +60 -0.02534546 + + +Inner cycle number 1: +Max det_pot = 0.006195976 + +Inner cycle number 2: +Max det_pot = 0.001249941 + +Inner cycle number 3: +Max det_pot = 0.001130789 + +Inner cycle number 4: +Max det_pot = 0.001022519 + +Inner cycle number 5: +Max det_pot = 0.0009242004 + +Inner cycle number 6: +Max det_pot = 0.0008349929 + +Inner cycle number 7: +Max det_pot = 0.0007541154 + +Inner cycle number 8: +Max det_pot = 0.0006808422 + +Inner cycle number 9: +Max det_pot = 0.0006145007 + +Inner cycle number 10: +Max det_pot = 0.0005544701 + +Inner cycle number 11: +Max det_pot = 0.0005001787 + +Inner cycle number 12: +Max det_pot = 0.0004511012 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 -0.000321055 +1 -0.0002611498 +2 -0.0002800426 +3 -0.0002409835 +4 -3.160305e-05 +5 5.946892e-05 +6 0.0002235393 +7 0.000634915 +8 0.00087489 +9 0.001217603 +10 0.001987161 +11 0.002507143 +12 0.003173787 +13 0.004384068 +14 0.005236677 +15 0.00627916 +16 0.007975051 +17 0.009096348 +18 0.01038995 +19 0.01243922 +20 0.01332288 +21 0.01415789 +22 0.01569207 +23 0.01459645 +24 0.01278459 +25 0.01105004 +26 0.003509231 +27 -0.006151588 +28 -0.0172829 +29 -0.04071684 +30 -0.06856017 +31 -0.1008073 +32 -0.1616405 +33 -0.229709 +34 -0.3070423 +35 -0.5061239 +36 -0.8495395 +37 -0.5927103 +38 -0.319704 +39 -0.2363021 +40 -0.1529002 +41 -0.07199115 +42 -0.04513947 +43 -0.01828779 +44 -0.004030563 +45 0.0009359743 +46 0.005902511 +47 0.004281576 +48 0.003074709 +49 0.001867842 +50 -0.0001597397 +51 -0.001807629 +52 -0.003455518 +53 -0.003495263 +54 -0.005480037 +55 -0.007464811 +56 -0.007247699 +57 -0.01042931 +58 -0.01361092 +59 -0.01317968 +Maximum potential change = 0.001009958 +Maximum charge distribution change = 0.0008977323 + +Current early stop count is: 0 + +Starting outer iteration number: 535 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9994 +2 3.997109 +3 0 +4 3.999839 +5 3.996541 +6 0 +7 4.000356 +8 3.995627 +9 0 +10 4.001719 +11 3.994182 +12 0 +13 4.002324 +14 3.992348 +15 0 +16 4.003046 +17 3.989984 +18 0 +19 4.004801 +20 3.986437 +21 0 +22 4.008177 +23 3.980375 +24 0 +25 4.012303 +26 3.968635 +27 0 +28 4.016902 +29 3.939499 +30 0 +31 4.018302 +32 3.828277 +33 0 +34 4.007524 +35 3.043404 +36 0 +37 33.15227 +38 14.55233 +39 28.74895 +40 0 +41 14.11538 +42 28.58659 +43 0 +44 13.83996 +45 28.44888 +46 0 +47 13.78348 +48 28.41373 +49 0 +50 13.80547 +51 28.41951 +52 0 +53 13.81603 +54 28.42056 +55 0 +56 13.83191 +57 28.4308 +58 0 +59 13.83764 +60 28.4479 + +Charge difference profile (A^-1): +1 -0.0005519315 +2 0.001689359 +3 0 +4 -0.000981836 +5 0.002244006 +6 0 +7 -0.001507226 +8 0.003171761 +9 0 +10 -0.002861721 +11 0.004602673 +12 0 +13 -0.003475919 +14 0.006450902 +15 0 +16 -0.004188529 +17 0.008800946 +18 0 +19 -0.005952186 +20 0.01236145 +21 0 +22 -0.009319724 +23 0.01840977 +24 0 +25 -0.01345439 +26 0.03016353 +27 0 +28 -0.01804479 +29 0.05928637 +30 0 +31 -0.01945325 +32 0.1705215 +33 0 +34 -0.00866723 +35 0.9553811 +36 0 +37 -4.729696 +38 -0.7360325 +39 -0.3235629 +40 0 +41 -0.3050361 +42 -0.1640201 +43 0 +44 -0.02366026 +45 -0.02349012 +46 0 +47 0.02687163 +48 0.008835394 +49 0 +50 0.01083508 +51 0.005876813 +52 0 +53 -0.005683366 +54 0.002007879 +55 0 +56 -0.0156135 +57 -0.005413543 +58 0 +59 -0.02729468 +60 -0.02533398 + + +Inner cycle number 1: +Max det_pot = 0.006193743 + +Inner cycle number 2: +Max det_pot = 0.001248558 + +Inner cycle number 3: +Max det_pot = 0.00112953 + +Inner cycle number 4: +Max det_pot = 0.001021376 + +Inner cycle number 5: +Max det_pot = 0.0009231625 + +Inner cycle number 6: +Max det_pot = 0.0008340516 + +Inner cycle number 7: +Max det_pot = 0.0007532624 + +Inner cycle number 8: +Max det_pot = 0.0006800696 + +Inner cycle number 9: +Max det_pot = 0.0006138014 + +Inner cycle number 10: +Max det_pot = 0.0005538375 + +Inner cycle number 11: +Max det_pot = 0.0004996068 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0003173874 +1 -0.0002575546 +2 -0.0002763942 +3 -0.0002368945 +4 -2.734157e-05 +5 6.407051e-05 +6 0.0002289712 +7 0.0006407767 +8 0.00088137 +9 0.001225389 +10 0.001995621 +11 0.002516384 +12 0.003184708 +13 0.004395602 +14 0.005248582 +15 0.006292188 +16 0.00798747 +17 0.00910697 +18 0.01039828 +19 0.01244306 +20 0.01331918 +21 0.01414252 +22 0.01566397 +23 0.0145499 +24 0.01270779 +25 0.01094733 +26 0.003372465 +27 -0.006347083 +28 -0.01751927 +29 -0.04100274 +30 -0.06893784 +31 -0.1012343 +32 -0.1621242 +33 -0.2303111 +34 -0.3076893 +35 -0.50685 +36 -0.8504023 +37 -0.593433 +38 -0.3203185 +39 -0.2367841 +40 -0.1532496 +41 -0.07220532 +42 -0.04528977 +43 -0.01837422 +44 -0.004064938 +45 0.0009182093 +46 0.005901357 +47 0.004287332 +48 0.003081707 +49 0.001876082 +50 -0.0001556457 +51 -0.001804969 +52 -0.003454292 +53 -0.003498641 +54 -0.005485272 +55 -0.007471903 +56 -0.007258481 +57 -0.01044145 +58 -0.01362442 +59 -0.01319547 +Maximum potential change = 0.0009637669 +Maximum charge distribution change = 0.0009091601 + +Current early stop count is: 0 + +Starting outer iteration number: 536 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999403 +2 3.997102 +3 0 +4 3.999842 +5 3.996532 +6 0 +7 4.000359 +8 3.995616 +9 0 +10 4.001724 +11 3.994174 +12 0 +13 4.002331 +14 3.992339 +15 0 +16 4.003056 +17 3.989974 +18 0 +19 4.004815 +20 3.986427 +21 0 +22 4.008195 +23 3.980369 +24 0 +25 4.012321 +26 3.968623 +27 0 +28 4.016915 +29 3.93947 +30 0 +31 4.018301 +32 3.828212 +33 0 +34 4.007508 +35 3.043255 +36 0 +37 33.15165 +38 14.55154 +39 28.74878 +40 0 +41 14.11549 +42 28.58672 +43 0 +44 13.84006 +45 28.44896 +46 0 +47 13.78349 +48 28.41375 +49 0 +50 13.80544 +51 28.41951 +52 0 +53 13.81601 +54 28.42055 +55 0 +56 13.8319 +57 28.43079 +58 0 +59 13.83763 +60 28.44789 + +Charge difference profile (A^-1): +1 -0.0005547025 +2 0.001696302 +3 0 +4 -0.0009849181 +5 0.002253057 +6 0 +7 -0.001510924 +8 0.003182414 +9 0 +10 -0.002866598 +11 0.00461136 +12 0 +13 -0.003482822 +14 0.006459508 +15 0 +16 -0.004198521 +17 0.008810855 +18 0 +19 -0.005966255 +20 0.01237116 +21 0 +22 -0.009337646 +23 0.01841613 +24 0 +25 -0.01347312 +26 0.03017546 +27 0 +28 -0.01805775 +29 0.0593145 +30 0 +31 -0.01945242 +32 0.1705862 +33 0 +34 -0.008651011 +35 0.9555296 +36 0 +37 -4.729085 +38 -0.7352437 +39 -0.3233883 +40 0 +41 -0.3051421 +42 -0.1641509 +43 0 +44 -0.02376271 +45 -0.02356638 +46 0 +47 0.02686173 +48 0.008818818 +49 0 +50 0.01085695 +51 0.00588312 +52 0 +53 -0.005659834 +54 0.002016831 +55 0 +56 -0.01559698 +57 -0.005405844 +58 0 +59 -0.02727827 +60 -0.02532309 + + +Inner cycle number 1: +Max det_pot = 0.006159464 + +Inner cycle number 2: +Max det_pot = 0.001247242 + +Inner cycle number 3: +Max det_pot = 0.001128334 + +Inner cycle number 4: +Max det_pot = 0.001020289 + +Inner cycle number 5: +Max det_pot = 0.0009221763 + +Inner cycle number 6: +Max det_pot = 0.0008331571 + +Inner cycle number 7: +Max det_pot = 0.0007524518 + +Inner cycle number 8: +Max det_pot = 0.0006793355 + +Inner cycle number 9: +Max det_pot = 0.0006131369 + +Inner cycle number 10: +Max det_pot = 0.0005532365 + +Inner cycle number 11: +Max det_pot = 0.0004990633 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0003137361 +1 -0.0002539134 +2 -0.000272693 +3 -0.0002328276 +4 -2.302222e-05 +5 6.873845e-05 +6 0.0002343729 +7 0.0006467105 +8 0.0008879421 +9 0.001233129 +10 0.002004156 +11 0.002525749 +12 0.003195552 +13 0.004407212 +14 0.005260621 +15 0.006305088 +16 0.007999934 +17 0.009117644 +18 0.01040642 +19 0.01244682 +20 0.01331523 +21 0.01412697 +22 0.01563551 +23 0.01450232 +24 0.01263099 +25 0.01084378 +26 0.003233249 +27 -0.006541976 +28 -0.01775715 +29 -0.04129324 +30 -0.06931376 +31 -0.1016637 +32 -0.1626152 +33 -0.23091 +34 -0.3083399 +35 -0.5075798 +36 -0.8512686 +37 -0.5941588 +38 -0.3209361 +39 -0.2372685 +40 -0.1536008 +41 -0.07242083 +42 -0.04544104 +43 -0.01846125 +44 -0.004099613 +45 0.0009002636 +46 0.00590014 +47 0.004293095 +48 0.003088729 +49 0.001884362 +50 -0.0001515213 +51 -0.001802285 +52 -0.00345305 +53 -0.003502026 +54 -0.005490524 +55 -0.007479021 +56 -0.007269308 +57 -0.01045364 +58 -0.01363798 +59 -0.01321132 +Maximum potential change = 0.0009627385 +Maximum charge distribution change = 0.0008763779 + +Current early stop count is: 0 + +Starting outer iteration number: 537 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999406 +2 3.997098 +3 0 +4 3.999845 +5 3.996527 +6 0 +7 4.000363 +8 3.995612 +9 0 +10 4.001729 +11 3.99417 +12 0 +13 4.002338 +14 3.992337 +15 0 +16 4.003066 +17 3.989972 +18 0 +19 4.004829 +20 3.986428 +21 0 +22 4.008213 +23 3.980372 +24 0 +25 4.01234 +26 3.968624 +27 0 +28 4.016928 +29 3.939457 +30 0 +31 4.0183 +32 3.828166 +33 0 +34 4.007493 +35 3.043122 +36 0 +37 33.15104 +38 14.55076 +39 28.7486 +40 0 +41 14.11559 +42 28.58685 +43 0 +44 13.84017 +45 28.44903 +46 0 +47 13.7835 +48 28.41377 +49 0 +50 13.80542 +51 28.4195 +52 0 +53 13.81598 +54 28.42054 +55 0 +56 13.83188 +57 28.43079 +58 0 +59 13.83761 +60 28.44788 + +Charge difference profile (A^-1): +1 -0.000557482 +2 0.001700166 +3 0 +4 -0.0009880204 +5 0.002257471 +6 0 +7 -0.001514659 +8 0.003186961 +9 0 +10 -0.002871484 +11 0.004614572 +12 0 +13 -0.003489737 +14 0.006461893 +15 0 +16 -0.004208557 +17 0.008812419 +18 0 +19 -0.005980355 +20 0.01237056 +21 0 +22 -0.009355549 +23 0.01841288 +24 0 +25 -0.01349185 +26 0.03017499 +27 0 +28 -0.01807087 +29 0.05932757 +30 0 +31 -0.01945199 +32 0.1706327 +33 0 +34 -0.00863543 +35 0.9556626 +36 0 +37 -4.728474 +38 -0.7344564 +39 -0.3232138 +40 0 +41 -0.3052466 +42 -0.1642807 +43 0 +44 -0.02386424 +45 -0.02364205 +46 0 +47 0.02685202 +48 0.008802373 +49 0 +50 0.01087931 +51 0.005889715 +52 0 +53 -0.005636371 +54 0.002025666 +55 0 +56 -0.0155808 +57 -0.005398289 +58 0 +59 -0.02726201 +60 -0.02531235 + + +Inner cycle number 1: +Max det_pot = 0.006129826 + +Inner cycle number 2: +Max det_pot = 0.00124593 + +Inner cycle number 3: +Max det_pot = 0.001127142 + +Inner cycle number 4: +Max det_pot = 0.001019206 + +Inner cycle number 5: +Max det_pot = 0.0009211931 + +Inner cycle number 6: +Max det_pot = 0.0008322654 + +Inner cycle number 7: +Max det_pot = 0.0007516437 + +Inner cycle number 8: +Max det_pot = 0.0006786036 + +Inner cycle number 9: +Max det_pot = 0.0006124746 + +Inner cycle number 10: +Max det_pot = 0.0005526373 + +Inner cycle number 11: +Max det_pot = 0.0004985216 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0003100975 +1 -0.0002502574 +2 -0.0002689768 +3 -0.0002287792 +4 -1.868609e-05 +5 7.342489e-05 +6 0.000239749 +7 0.0006526613 +8 0.0008945387 +9 0.001240829 +10 0.0020127 +11 0.002535141 +12 0.003206329 +13 0.004418814 +14 0.00527267 +15 0.006317871 +16 0.008012346 +17 0.009128257 +18 0.01041438 +19 0.01245044 +20 0.01331104 +21 0.01411123 +22 0.01560679 +23 0.01445419 +24 0.01255414 +25 0.01073987 +26 0.00309301 +27 -0.006736441 +28 -0.0179954 +29 -0.04158535 +30 -0.06968827 +31 -0.1020932 +32 -0.1631084 +33 -0.2315062 +34 -0.3089907 +35 -0.5083094 +36 -0.8521341 +37 -0.5948839 +38 -0.3215535 +39 -0.2377529 +40 -0.1539522 +41 -0.07263657 +42 -0.04559251 +43 -0.01854846 +44 -0.004134411 +45 0.000882227 +46 0.005898865 +47 0.004298836 +48 0.003095739 +49 0.001892642 +50 -0.0001473869 +51 -0.001799591 +52 -0.003451795 +53 -0.003505399 +54 -0.005495765 +55 -0.00748613 +56 -0.007280126 +57 -0.01046582 +58 -0.01365152 +59 -0.01322716 +Maximum potential change = 0.0009617134 +Maximum charge distribution change = 0.0008748449 + +Current early stop count is: 0 + +Starting outer iteration number: 538 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999409 +2 3.997105 +3 0 +4 3.999848 +5 3.99654 +6 0 +7 4.000367 +8 3.995632 +9 0 +10 4.001734 +11 3.994191 +12 0 +13 4.002345 +14 3.99236 +15 0 +16 4.003076 +17 3.990004 +18 0 +19 4.004843 +20 3.986473 +21 0 +22 4.008231 +23 3.980419 +24 0 +25 4.01236 +26 3.968685 +27 0 +28 4.016943 +29 3.93951 +30 0 +31 4.018302 +32 3.828202 +33 0 +34 4.007479 +35 3.04306 +36 0 +37 33.15044 +38 14.54997 +39 28.74843 +40 0 +41 14.1157 +42 28.58698 +43 0 +44 13.84027 +45 28.44911 +46 0 +47 13.7835 +48 28.41378 +49 0 +50 13.8054 +51 28.41949 +52 0 +53 13.81596 +54 28.42054 +55 0 +56 13.83187 +57 28.43078 +58 0 +59 13.83759 +60 28.44787 + +Charge difference profile (A^-1): +1 -0.0005603796 +2 0.001693225 +3 0 +4 -0.0009913139 +5 0.00224456 +6 0 +7 -0.001518699 +8 0.003167034 +9 0 +10 -0.002876546 +11 0.004594249 +12 0 +13 -0.003496873 +14 0.006438472 +15 0 +16 -0.004219052 +17 0.008781285 +18 0 +19 -0.005994962 +20 0.01232545 +21 0 +22 -0.009373933 +23 0.01836544 +24 0 +25 -0.01351124 +26 0.03011316 +27 0 +28 -0.0180856 +29 0.05927475 +30 0 +31 -0.01945374 +32 0.170597 +33 0 +34 -0.008622061 +35 0.955725 +36 0 +37 -4.727867 +38 -0.7336703 +39 -0.32304 +40 0 +41 -0.30535 +42 -0.1644098 +43 0 +44 -0.02396522 +45 -0.0237174 +46 0 +47 0.02684251 +48 0.0087861 +49 0 +50 0.01090291 +51 0.00589701 +52 0 +53 -0.005612794 +54 0.002034369 +55 0 +56 -0.01556511 +57 -0.005390978 +58 0 +59 -0.02724599 +60 -0.0253018 + + +Inner cycle number 1: +Max det_pot = 0.00610448 + +Inner cycle number 2: +Max det_pot = 0.001244625 + +Inner cycle number 3: +Max det_pot = 0.001125955 + +Inner cycle number 4: +Max det_pot = 0.001018128 + +Inner cycle number 5: +Max det_pot = 0.0009202146 + +Inner cycle number 6: +Max det_pot = 0.0008313781 + +Inner cycle number 7: +Max det_pot = 0.0007508395 + +Inner cycle number 8: +Max det_pot = 0.0006778753 + +Inner cycle number 9: +Max det_pot = 0.0006118154 + +Inner cycle number 10: +Max det_pot = 0.000552041 + +Inner cycle number 11: +Max det_pot = 0.0004979825 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0003064761 +1 -0.0002466288 +2 -0.0002652512 +3 -0.0002247526 +4 -1.440003e-05 +5 7.812136e-05 +6 0.0002450938 +7 0.0006585348 +8 0.0009011479 +9 0.001248485 +10 0.002021164 +11 0.002544546 +12 0.003217034 +13 0.004430308 +14 0.005284713 +15 0.006330531 +16 0.008024577 +17 0.009138793 +18 0.01042215 +19 0.01245375 +20 0.01330661 +21 0.01409526 +22 0.01557762 +23 0.01440554 +24 0.01247717 +25 0.01063534 +26 0.002951826 +27 -0.006930609 +28 -0.01823425 +29 -0.04187888 +30 -0.07006161 +31 -0.1025233 +32 -0.1636036 +33 -0.2321002 +34 -0.309642 +35 -0.5090389 +36 -0.8529986 +37 -0.5956084 +38 -0.3221708 +39 -0.2382372 +40 -0.1543037 +41 -0.07285255 +42 -0.04574419 +43 -0.01863583 +44 -0.004169333 +45 0.0008640998 +46 0.005897533 +47 0.004304555 +48 0.003102739 +49 0.001900923 +50 -0.0001432423 +51 -0.001796886 +52 -0.00345053 +53 -0.003508761 +54 -0.005500996 +55 -0.007493231 +56 -0.007290934 +57 -0.01047799 +58 -0.01366504 +59 -0.01324298 +Maximum potential change = 0.0009606933 +Maximum charge distribution change = 0.0008733958 + +Current early stop count is: 0 + +Starting outer iteration number: 539 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999411 +2 3.997094 +3 0 +4 3.999851 +5 3.996524 +6 0 +7 4.000371 +8 3.99561 +9 0 +10 4.001738 +11 3.99417 +12 0 +13 4.002352 +14 3.992339 +15 0 +16 4.003086 +17 3.989979 +18 0 +19 4.004857 +20 3.986441 +21 0 +22 4.008249 +23 3.980389 +24 0 +25 4.012378 +26 3.968638 +27 0 +28 4.016956 +29 3.939447 +30 0 +31 4.018303 +32 3.828092 +33 0 +34 4.007466 +35 3.042871 +36 0 +37 33.14982 +38 14.54918 +39 28.74825 +40 0 +41 14.1158 +42 28.58711 +43 0 +44 13.84037 +45 28.44918 +46 0 +47 13.78352 +48 28.4138 +49 0 +50 13.80538 +51 28.41949 +52 0 +53 13.81594 +54 28.42053 +55 0 +56 13.83185 +57 28.43077 +58 0 +59 13.83758 +60 28.44786 + +Charge difference profile (A^-1): +1 -0.0005631184 +2 0.00170458 +3 0 +4 -0.0009943158 +5 0.002261119 +6 0 +7 -0.001522245 +8 0.00318911 +9 0 +10 -0.002881338 +11 0.004614853 +12 0 +13 -0.003503652 +14 0.006459573 +15 0 +16 -0.004228761 +17 0.008805811 +18 0 +19 -0.006008731 +20 0.01235745 +21 0 +22 -0.00939164 +23 0.01839567 +24 0 +25 -0.01353001 +26 0.03016063 +27 0 +28 -0.01809877 +29 0.05933759 +30 0 +31 -0.01945416 +32 0.1707069 +33 0 +34 -0.00860858 +35 0.9559136 +36 0 +37 -4.727245 +38 -0.7328747 +39 -0.3228624 +40 0 +41 -0.3054518 +42 -0.1645386 +43 0 +44 -0.02406746 +45 -0.02379365 +46 0 +47 0.02683211 +48 0.008769549 +49 0 +50 0.01092541 +51 0.005903738 +52 0 +53 -0.005588818 +54 0.002043593 +55 0 +56 -0.01554688 +57 -0.005382305 +58 0 +59 -0.02722933 +60 -0.02529108 + + +Inner cycle number 1: +Max det_pot = 0.006082097 + +Inner cycle number 2: +Max det_pot = 0.001243311 + +Inner cycle number 3: +Max det_pot = 0.00112476 + +Inner cycle number 4: +Max det_pot = 0.001017043 + +Inner cycle number 5: +Max det_pot = 0.0009192295 + +Inner cycle number 6: +Max det_pot = 0.0008304847 + +Inner cycle number 7: +Max det_pot = 0.0007500299 + +Inner cycle number 8: +Max det_pot = 0.0006771421 + +Inner cycle number 9: +Max det_pot = 0.0006111517 + +Inner cycle number 10: +Max det_pot = 0.0005514407 + +Inner cycle number 11: +Max det_pot = 0.0004974397 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0003028598 +1 -0.0002429501 +2 -0.000261512 +3 -0.0002207359 +4 -1.003959e-05 +5 8.283479e-05 +6 0.0002504247 +7 0.0006645086 +8 0.0009077786 +9 0.001256115 +10 0.002029719 +11 0.002553973 +12 0.003227689 +13 0.004441881 +14 0.005296756 +15 0.006343096 +16 0.008036864 +17 0.009149262 +18 0.01042976 +19 0.01245707 +20 0.01330197 +21 0.01407909 +22 0.01554835 +23 0.01435641 +24 0.01240009 +25 0.01053066 +26 0.002809808 +27 -0.007124527 +28 -0.01847324 +29 -0.04217363 +30 -0.07043393 +31 -0.1029532 +32 -0.1641004 +33 -0.2326922 +34 -0.310293 +35 -0.5097679 +36 -0.8538622 +37 -0.5963322 +38 -0.3227879 +39 -0.2387216 +40 -0.1546552 +41 -0.07306877 +42 -0.04589607 +43 -0.01872338 +44 -0.00420438 +45 0.0008458811 +46 0.005896143 +47 0.004310251 +48 0.003109727 +49 0.001909203 +50 -0.0001390878 +51 -0.00179417 +52 -0.003449253 +53 -0.003512112 +54 -0.005506215 +55 -0.007500319 +56 -0.007301732 +57 -0.01049014 +58 -0.01367855 +59 -0.01325879 +Maximum potential change = 0.0009596664 +Maximum charge distribution change = 0.0008840415 + +Current early stop count is: 0 + +Starting outer iteration number: 540 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999414 +2 3.997089 +3 0 +4 3.999854 +5 3.996518 +6 0 +7 4.000374 +8 3.995603 +9 0 +10 4.001743 +11 3.994164 +12 0 +13 4.002359 +14 3.992334 +15 0 +16 4.003096 +17 3.989975 +18 0 +19 4.004871 +20 3.986437 +21 0 +22 4.008267 +23 3.980387 +24 0 +25 4.012397 +26 3.968629 +27 0 +28 4.01697 +29 3.939426 +30 0 +31 4.018304 +32 3.828034 +33 0 +34 4.007454 +35 3.042727 +36 0 +37 33.14919 +38 14.54838 +39 28.74807 +40 0 +41 14.1159 +42 28.58724 +43 0 +44 13.84047 +45 28.44926 +46 0 +47 13.78353 +48 28.41382 +49 0 +50 13.80535 +51 28.41948 +52 0 +53 13.81591 +54 28.42052 +55 0 +56 13.83183 +57 28.43076 +58 0 +59 13.83756 +60 28.44785 + +Charge difference profile (A^-1): +1 -0.0005658687 +2 0.001709422 +3 0 +4 -0.0009973634 +5 0.002267067 +6 0 +7 -0.001525901 +8 0.003196021 +9 0 +10 -0.002886151 +11 0.004620752 +12 0 +13 -0.003510477 +14 0.006464608 +15 0 +16 -0.00423866 +17 0.008810105 +18 0 +19 -0.006022709 +20 0.01236156 +21 0 +22 -0.009409539 +23 0.01839806 +24 0 +25 -0.0135491 +26 0.03016915 +27 0 +28 -0.01811289 +29 0.0593592 +30 0 +31 -0.01945598 +32 0.1707651 +33 0 +34 -0.008596538 +35 0.9560576 +36 0 +37 -4.726622 +38 -0.7320773 +39 -0.3226841 +40 0 +41 -0.3055526 +42 -0.1646669 +43 0 +44 -0.02416877 +45 -0.02386936 +46 0 +47 0.02682211 +48 0.008752994 +49 0 +50 0.01094796 +51 0.005910452 +52 0 +53 -0.005565182 +54 0.002052518 +55 0 +56 -0.01553018 +57 -0.005374464 +58 0 +59 -0.02721302 +60 -0.0252804 + + +Inner cycle number 1: +Max det_pot = 0.006062656 + +Inner cycle number 2: +Max det_pot = 0.001242 + +Inner cycle number 3: +Max det_pot = 0.001123568 + +Inner cycle number 4: +Max det_pot = 0.001015959 + +Inner cycle number 5: +Max det_pot = 0.0009182462 + +Inner cycle number 6: +Max det_pot = 0.0008295929 + +Inner cycle number 7: +Max det_pot = 0.0007492217 + +Inner cycle number 8: +Max det_pot = 0.0006764102 + +Inner cycle number 9: +Max det_pot = 0.0006104893 + +Inner cycle number 10: +Max det_pot = 0.0005508415 + +Inner cycle number 11: +Max det_pot = 0.0004968979 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000299249 +1 -0.0002392568 +2 -0.0002577615 +3 -0.0002167288 +4 -5.66207e-06 +5 8.75617e-05 +6 0.0002557412 +7 0.0006705012 +8 0.0009144259 +9 0.00126372 +10 0.002038286 +11 0.002563413 +12 0.003238295 +13 0.004453447 +14 0.005308791 +15 0.006355567 +16 0.008049097 +17 0.009159658 +18 0.01043722 +19 0.01246024 +20 0.01329711 +21 0.01406271 +22 0.0155188 +23 0.01430682 +24 0.01232285 +25 0.01042561 +26 0.002667022 +27 -0.007318285 +28 -0.01871258 +29 -0.04246947 +30 -0.07080539 +31 -0.1033833 +32 -0.1645985 +33 -0.2332824 +34 -0.3109439 +35 -0.5104965 +36 -0.8547249 +37 -0.5970552 +38 -0.3234049 +39 -0.2392059 +40 -0.1550069 +41 -0.07328521 +42 -0.04604815 +43 -0.0188111 +44 -0.004239552 +45 0.0008275714 +46 0.005894694 +47 0.004315924 +48 0.003116703 +49 0.001917483 +50 -0.0001349234 +51 -0.001791444 +52 -0.003447964 +53 -0.003515451 +54 -0.005511424 +55 -0.007507397 +56 -0.00731252 +57 -0.01050229 +58 -0.01369205 +59 -0.01327457 +Maximum potential change = 0.0009586414 +Maximum charge distribution change = 0.0008859666 + +Current early stop count is: 0 + +Starting outer iteration number: 541 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999417 +2 3.997086 +3 0 +4 3.999858 +5 3.996515 +6 0 +7 4.000378 +8 3.9956 +9 0 +10 4.001748 +11 3.994162 +12 0 +13 4.002366 +14 3.992333 +15 0 +16 4.003106 +17 3.989976 +18 0 +19 4.004885 +20 3.98644 +21 0 +22 4.008285 +23 3.980392 +24 0 +25 4.012417 +26 3.968631 +27 0 +28 4.016985 +29 3.939415 +30 0 +31 4.018307 +32 3.827988 +33 0 +34 4.007443 +35 3.042594 +36 0 +37 33.14857 +38 14.54758 +39 28.74789 +40 0 +41 14.116 +42 28.58736 +43 0 +44 13.84057 +45 28.44933 +46 0 +47 13.78354 +48 28.41383 +49 0 +50 13.80533 +51 28.41947 +52 0 +53 13.81589 +54 28.42051 +55 0 +56 13.83181 +57 28.43076 +58 0 +59 13.83754 +60 28.44784 + +Charge difference profile (A^-1): +1 -0.0005686297 +2 0.001712622 +3 0 +4 -0.001000426 +5 0.002270287 +6 0 +7 -0.001529588 +8 0.003199004 +9 0 +10 -0.002890968 +11 0.004622868 +12 0 +13 -0.003517309 +14 0.006465482 +15 0 +16 -0.004248602 +17 0.008809102 +18 0 +19 -0.006036737 +20 0.01235842 +21 0 +22 -0.009427503 +23 0.01839329 +24 0 +25 -0.01356834 +26 0.03016773 +27 0 +28 -0.01812749 +29 0.05937032 +30 0 +31 -0.01945859 +32 0.1708103 +33 0 +34 -0.008585489 +35 0.9561905 +36 0 +37 -4.725996 +38 -0.731277 +39 -0.3225048 +40 0 +41 -0.3056522 +42 -0.1647946 +43 0 +44 -0.02426996 +45 -0.02394505 +46 0 +47 0.02681206 +48 0.008736417 +49 0 +50 0.01097064 +51 0.005917247 +52 0 +53 -0.00554151 +54 0.002061439 +55 0 +56 -0.01551346 +57 -0.005366605 +58 0 +59 -0.02719673 +60 -0.02526974 + + +Inner cycle number 1: +Max det_pot = 0.006045684 + +Inner cycle number 2: +Max det_pot = 0.001240688 + +Inner cycle number 3: +Max det_pot = 0.001122376 + +Inner cycle number 4: +Max det_pot = 0.001014876 + +Inner cycle number 5: +Max det_pot = 0.0009172631 + +Inner cycle number 6: +Max det_pot = 0.0008287013 + +Inner cycle number 7: +Max det_pot = 0.0007484137 + +Inner cycle number 8: +Max det_pot = 0.0006756785 + +Inner cycle number 9: +Max det_pot = 0.000609827 + +Inner cycle number 10: +Max det_pot = 0.0005502424 + +Inner cycle number 11: +Max det_pot = 0.0004963563 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002956424 +1 -0.0002355536 +2 -0.0002540008 +3 -0.0002127298 +4 -1.274929e-06 +5 9.230043e-05 +6 0.0002610451 +7 0.0006765019 +8 0.0009210871 +9 0.001271302 +10 0.002046855 +11 0.002572865 +12 0.003248856 +13 0.004464995 +14 0.005320814 +15 0.006367948 +16 0.008061261 +17 0.009169975 +18 0.01044452 +19 0.01246326 +20 0.01329203 +21 0.01404612 +22 0.01548897 +23 0.0142568 +24 0.01224543 +25 0.01032017 +26 0.002523528 +27 -0.007511952 +28 -0.01895231 +29 -0.04276627 +30 -0.07117614 +31 -0.1038136 +32 -0.1650978 +33 -0.2338711 +34 -0.3115946 +35 -0.5112247 +36 -0.8555866 +37 -0.5977777 +38 -0.3240217 +39 -0.2396902 +40 -0.1553586 +41 -0.0735019 +42 -0.04620044 +43 -0.01889898 +44 -0.004274847 +45 0.0008091706 +46 0.005893188 +47 0.004321575 +48 0.003123669 +49 0.001925763 +50 -0.0001307491 +51 -0.001788706 +52 -0.003446663 +53 -0.00351878 +54 -0.005516622 +55 -0.007514465 +56 -0.007323299 +57 -0.01051442 +58 -0.01370553 +59 -0.01329035 +Maximum potential change = 0.0009576166 +Maximum charge distribution change = 0.0008892146 + +Current early stop count is: 0 + +Starting outer iteration number: 542 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99942 +2 3.997083 +3 0 +4 3.999861 +5 3.996512 +6 0 +7 4.000382 +8 3.995597 +9 0 +10 4.001753 +11 3.994161 +12 0 +13 4.002373 +14 3.992333 +15 0 +16 4.003116 +17 3.989978 +18 0 +19 4.004899 +20 3.986445 +21 0 +22 4.008303 +23 3.980398 +24 0 +25 4.012436 +26 3.968634 +27 0 +28 4.016999 +29 3.939405 +30 0 +31 4.01831 +32 3.827946 +33 0 +34 4.007432 +35 3.042463 +36 0 +37 33.14794 +38 14.54677 +39 28.74771 +40 0 +41 14.1161 +42 28.58749 +43 0 +44 13.84067 +45 28.44941 +46 0 +47 13.78355 +48 28.41385 +49 0 +50 13.80531 +51 28.41946 +52 0 +53 13.81587 +54 28.4205 +55 0 +56 13.8318 +57 28.43075 +58 0 +59 13.83753 +60 28.44783 + +Charge difference profile (A^-1): +1 -0.0005713907 +2 0.001715557 +3 0 +4 -0.001003487 +5 0.002273004 +6 0 +7 -0.001533274 +8 0.003201224 +9 0 +10 -0.002895778 +11 0.004624264 +12 0 +13 -0.003524133 +14 0.006465544 +15 0 +16 -0.004258542 +17 0.008807017 +18 0 +19 -0.006050766 +20 0.01235382 +21 0 +22 -0.009445488 +23 0.01838716 +24 0 +25 -0.01358769 +26 0.0301645 +27 0 +28 -0.01814236 +29 0.05937955 +30 0 +31 -0.01946178 +32 0.1708531 +33 0 +34 -0.008575214 +35 0.9563214 +36 0 +37 -4.725366 +38 -0.7304733 +39 -0.3223242 +40 0 +41 -0.3057506 +42 -0.1649219 +43 0 +44 -0.02437108 +45 -0.02402075 +46 0 +47 0.02680193 +48 0.008719793 +49 0 +50 0.01099332 +51 0.00592404 +52 0 +53 -0.005517839 +54 0.002070359 +55 0 +56 -0.01549668 +57 -0.005358713 +58 0 +59 -0.02718044 +60 -0.02525911 + + +Inner cycle number 1: +Max det_pot = 0.006030801 + +Inner cycle number 2: +Max det_pot = 0.001239377 + +Inner cycle number 3: +Max det_pot = 0.001121183 + +Inner cycle number 4: +Max det_pot = 0.001013792 + +Inner cycle number 5: +Max det_pot = 0.0009162795 + +Inner cycle number 6: +Max det_pot = 0.0008278094 + +Inner cycle number 7: +Max det_pot = 0.0007476054 + +Inner cycle number 8: +Max det_pot = 0.0006749464 + +Inner cycle number 9: +Max det_pot = 0.0006091645 + +Inner cycle number 10: +Max det_pot = 0.0005496431 + +Inner cycle number 11: +Max det_pot = 0.0004958144 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002920388 +1 -0.0002318413 +2 -0.0002502307 +3 -0.0002087374 +4 3.120441e-06 +5 9.704971e-05 +6 0.0002663385 +7 0.0006825089 +8 0.0009277601 +9 0.001278864 +10 0.002055425 +11 0.002582324 +12 0.003259376 +13 0.004476522 +14 0.005332821 +15 0.006380244 +16 0.008073353 +17 0.009180211 +18 0.01045166 +19 0.01246611 +20 0.01328675 +21 0.01402931 +22 0.01545884 +23 0.01420637 +24 0.01216782 +25 0.01021433 +26 0.002379376 +27 -0.007705588 +28 -0.01919243 +29 -0.04306392 +30 -0.07154629 +31 -0.1042441 +32 -0.1655981 +33 -0.2344585 +34 -0.3122451 +35 -0.5119524 +36 -0.8564475 +37 -0.5984994 +38 -0.3246383 +39 -0.2401744 +40 -0.1557105 +41 -0.07371881 +42 -0.04635293 +43 -0.01898704 +44 -0.004310267 +45 0.0007906787 +46 0.005891624 +47 0.004327203 +48 0.003130622 +49 0.001934042 +50 -0.0001265649 +51 -0.001785958 +52 -0.003445352 +53 -0.003522096 +54 -0.00552181 +55 -0.007521523 +56 -0.007334067 +57 -0.01052654 +58 -0.013719 +59 -0.0133061 +Maximum potential change = 0.0009565915 +Maximum charge distribution change = 0.0008930196 + +Current early stop count is: 0 + +Starting outer iteration number: 543 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999423 +2 3.99708 +3 0 +4 3.999864 +5 3.996509 +6 0 +7 4.000385 +8 3.995595 +9 0 +10 4.001758 +11 3.994159 +12 0 +13 4.002379 +14 3.992333 +15 0 +16 4.003126 +17 3.98998 +18 0 +19 4.004913 +20 3.98645 +21 0 +22 4.008321 +23 3.980404 +24 0 +25 4.012455 +26 3.968638 +27 0 +28 4.017015 +29 3.939396 +30 0 +31 4.018314 +32 3.827903 +33 0 +34 4.007423 +35 3.042333 +36 0 +37 33.1473 +38 14.54597 +39 28.74753 +40 0 +41 14.1162 +42 28.58762 +43 0 +44 13.84077 +45 28.44949 +46 0 +47 13.78356 +48 28.41387 +49 0 +50 13.80529 +51 28.41946 +52 0 +53 13.81584 +54 28.42049 +55 0 +56 13.83178 +57 28.43074 +58 0 +59 13.83751 +60 28.44782 + +Charge difference profile (A^-1): +1 -0.0005741497 +2 0.001718532 +3 0 +4 -0.001006543 +5 0.002275696 +6 0 +7 -0.001536954 +8 0.003203344 +9 0 +10 -0.00290058 +11 0.004625573 +12 0 +13 -0.003530947 +14 0.006465488 +15 0 +16 -0.004268472 +17 0.008804733 +18 0 +19 -0.006064787 +20 0.01234893 +21 0 +22 -0.009463482 +23 0.01838084 +24 0 +25 -0.0136071 +26 0.03016102 +27 0 +28 -0.01815747 +29 0.05938859 +30 0 +31 -0.01946543 +32 0.1708957 +33 0 +34 -0.008565578 +35 0.9564521 +36 0 +37 -4.724731 +38 -0.729666 +39 -0.3221424 +40 0 +41 -0.3058478 +42 -0.1650487 +43 0 +44 -0.02447214 +45 -0.02409645 +46 0 +47 0.02679172 +48 0.008703111 +49 0 +50 0.01101594 +51 0.005930805 +52 0 +53 -0.005494187 +54 0.002079267 +55 0 +56 -0.01547989 +57 -0.005350813 +58 0 +59 -0.02716416 +60 -0.02524848 + + +Inner cycle number 1: +Max det_pot = 0.006017692 + +Inner cycle number 2: +Max det_pot = 0.001238064 + +Inner cycle number 3: +Max det_pot = 0.001119989 + +Inner cycle number 4: +Max det_pot = 0.001012708 + +Inner cycle number 5: +Max det_pot = 0.0009152954 + +Inner cycle number 6: +Max det_pot = 0.0008269169 + +Inner cycle number 7: +Max det_pot = 0.0007467966 + +Inner cycle number 8: +Max det_pot = 0.000674214 + +Inner cycle number 9: +Max det_pot = 0.0006085016 + +Inner cycle number 10: +Max det_pot = 0.0005490434 + +Inner cycle number 11: +Max det_pot = 0.0004952723 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000288437 +1 -0.00022812 +2 -0.0002464519 +3 -0.00020475 +4 7.523736e-06 +5 0.0001018085 +6 0.0002716229 +7 0.0006885216 +8 0.0009344433 +9 0.001286409 +10 0.002063995 +11 0.002591787 +12 0.003269858 +13 0.004488029 +14 0.005344808 +15 0.006392458 +16 0.008085372 +17 0.009190362 +18 0.01045865 +19 0.01246879 +20 0.01328125 +21 0.01401227 +22 0.01542842 +23 0.01415553 +24 0.01208998 +25 0.01010809 +26 0.00223461 +27 -0.007899244 +28 -0.01943294 +29 -0.04336234 +30 -0.07191595 +31 -0.1046748 +32 -0.1660992 +33 -0.2350447 +34 -0.3128954 +35 -0.5126796 +36 -0.8573074 +37 -0.5992204 +38 -0.3252548 +39 -0.2406586 +40 -0.1560624 +41 -0.07393596 +42 -0.04650561 +43 -0.01907527 +44 -0.004345811 +45 0.0007720956 +46 0.005890002 +47 0.004332808 +48 0.003137564 +49 0.001942321 +50 -0.0001223709 +51 -0.0017832 +52 -0.003444028 +53 -0.003525402 +54 -0.005526986 +55 -0.007528571 +56 -0.007344826 +57 -0.01053864 +58 -0.01373246 +59 -0.01332184 +Maximum potential change = 0.0009555657 +Maximum charge distribution change = 0.0008970078 + +Current early stop count is: 0 + +Starting outer iteration number: 544 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999425 +2 3.997077 +3 0 +4 3.999867 +5 3.996506 +6 0 +7 4.000389 +8 3.995593 +9 0 +10 4.001762 +11 3.994158 +12 0 +13 4.002386 +14 3.992333 +15 0 +16 4.003136 +17 3.989982 +18 0 +19 4.004927 +20 3.986454 +21 0 +22 4.008339 +23 3.98041 +24 0 +25 4.012475 +26 3.968641 +27 0 +28 4.01703 +29 3.939387 +30 0 +31 4.018318 +32 3.82786 +33 0 +34 4.007414 +35 3.042202 +36 0 +37 33.14666 +38 14.54516 +39 28.74735 +40 0 +41 14.11629 +42 28.58775 +43 0 +44 13.84087 +45 28.44956 +46 0 +47 13.78357 +48 28.41388 +49 0 +50 13.80526 +51 28.41945 +52 0 +53 13.81582 +54 28.42048 +55 0 +56 13.83176 +57 28.43073 +58 0 +59 13.8375 +60 28.44781 + +Charge difference profile (A^-1): +1 -0.0005769051 +2 0.001721733 +3 0 +4 -0.00100959 +5 0.002278619 +6 0 +7 -0.001540626 +8 0.003205683 +9 0 +10 -0.002905371 +11 0.004627088 +12 0 +13 -0.003537749 +14 0.006465643 +15 0 +16 -0.004278387 +17 0.008802666 +18 0 +19 -0.006078794 +20 0.01234427 +21 0 +22 -0.009481478 +23 0.01837478 +24 0 +25 -0.01362658 +26 0.03015788 +27 0 +28 -0.01817275 +29 0.0593981 +30 0 +31 -0.01946946 +32 0.1709389 +33 0 +34 -0.008556472 +35 0.9565832 +36 0 +37 -4.724091 +38 -0.728855 +39 -0.3219591 +40 0 +41 -0.3059437 +42 -0.1651751 +43 0 +44 -0.02457313 +45 -0.02417215 +46 0 +47 0.02678143 +48 0.008686366 +49 0 +50 0.01103847 +51 0.005937534 +52 0 +53 -0.005470559 +54 0.002088157 +55 0 +56 -0.01546313 +57 -0.005342917 +58 0 +59 -0.0271479 +60 -0.02523787 + + +Inner cycle number 1: +Max det_pot = 0.006006089 + +Inner cycle number 2: +Max det_pot = 0.00123675 + +Inner cycle number 3: +Max det_pot = 0.001118795 + +Inner cycle number 4: +Max det_pot = 0.001011623 + +Inner cycle number 5: +Max det_pot = 0.0009143105 + +Inner cycle number 6: +Max det_pot = 0.0008260237 + +Inner cycle number 7: +Max det_pot = 0.0007459872 + +Inner cycle number 8: +Max det_pot = 0.000673481 + +Inner cycle number 9: +Max det_pot = 0.0006078382 + +Inner cycle number 10: +Max det_pot = 0.0005484433 + +Inner cycle number 11: +Max det_pot = 0.0004947297 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002848359 +1 -0.0002243891 +2 -0.000242665 +3 -0.0002007664 +4 1.19355e-05 +5 0.0001065759 +6 0.0002769002 +7 0.0006945407 +8 0.0009411352 +9 0.001293939 +10 0.002072565 +11 0.002601254 +12 0.003280304 +13 0.004499514 +14 0.005356772 +15 0.006404593 +16 0.008097319 +17 0.009200426 +18 0.0104655 +19 0.01247131 +20 0.01327555 +21 0.01399502 +22 0.01539772 +23 0.01410431 +24 0.01201191 +25 0.01000145 +26 0.002089268 +27 -0.008092964 +28 -0.01967383 +29 -0.04366145 +30 -0.07228521 +31 -0.1051057 +32 -0.166601 +33 -0.2356298 +34 -0.3135454 +35 -0.5134063 +36 -0.8581663 +37 -0.5999407 +38 -0.3258711 +39 -0.2411428 +40 -0.1564145 +41 -0.07415334 +42 -0.0466585 +43 -0.01916366 +44 -0.004381479 +45 0.0007534213 +46 0.005888321 +47 0.00433839 +48 0.003144495 +49 0.0019506 +50 -0.0001181671 +51 -0.00178043 +52 -0.003442694 +53 -0.003528696 +54 -0.005532152 +55 -0.007535608 +56 -0.007355575 +57 -0.01055074 +58 -0.0137459 +59 -0.01333756 +Maximum potential change = 0.0009545392 +Maximum charge distribution change = 0.0009011202 + +Current early stop count is: 0 + +Starting outer iteration number: 545 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999428 +2 3.997073 +3 0 +4 3.99987 +5 3.996503 +6 0 +7 4.000393 +8 3.99559 +9 0 +10 4.001767 +11 3.994156 +12 0 +13 4.002393 +14 3.992332 +15 0 +16 4.003145 +17 3.989984 +18 0 +19 4.004941 +20 3.986458 +21 0 +22 4.008357 +23 3.980415 +24 0 +25 4.012494 +26 3.968643 +27 0 +28 4.017045 +29 3.939376 +30 0 +31 4.018322 +32 3.827815 +33 0 +34 4.007405 +35 3.04207 +36 0 +37 33.14602 +38 14.54434 +39 28.74716 +40 0 +41 14.11639 +42 28.58787 +43 0 +44 13.84098 +45 28.44964 +46 0 +47 13.78358 +48 28.4139 +49 0 +50 13.80524 +51 28.41944 +52 0 +53 13.81579 +54 28.42047 +55 0 +56 13.83175 +57 28.43072 +58 0 +59 13.83748 +60 28.4478 + +Charge difference profile (A^-1): +1 -0.0005796533 +2 0.001725402 +3 0 +4 -0.001012626 +5 0.002282085 +6 0 +7 -0.001544284 +8 0.003208605 +9 0 +10 -0.002910148 +11 0.004629139 +12 0 +13 -0.003544534 +14 0.006466372 +15 0 +16 -0.004288281 +17 0.00880127 +18 0 +19 -0.006092778 +20 0.01234033 +21 0 +22 -0.009499462 +23 0.01836947 +24 0 +25 -0.01364608 +26 0.03015561 +27 0 +28 -0.01818817 +29 0.05940872 +30 0 +31 -0.0194738 +32 0.1709833 +33 0 +34 -0.008547795 +35 0.9567154 +36 0 +37 -4.723447 +38 -0.7280402 +39 -0.3217744 +40 0 +41 -0.3060384 +42 -0.1653009 +43 0 +44 -0.02467404 +45 -0.02424785 +46 0 +47 0.02677106 +48 0.008669555 +49 0 +50 0.01106092 +51 0.005944222 +52 0 +53 -0.005446959 +54 0.002097025 +55 0 +56 -0.0154464 +57 -0.005335033 +58 0 +59 -0.02713165 +60 -0.02522728 + + +Inner cycle number 1: +Max det_pot = 0.005995764 + +Inner cycle number 2: +Max det_pot = 0.001235435 + +Inner cycle number 3: +Max det_pot = 0.001117599 + +Inner cycle number 4: +Max det_pot = 0.001010537 + +Inner cycle number 5: +Max det_pot = 0.0009133247 + +Inner cycle number 6: +Max det_pot = 0.0008251297 + +Inner cycle number 7: +Max det_pot = 0.0007451771 + +Inner cycle number 8: +Max det_pot = 0.0006727473 + +Inner cycle number 9: +Max det_pot = 0.0006071742 + +Inner cycle number 10: +Max det_pot = 0.0005478427 + +Inner cycle number 11: +Max det_pot = 0.0004941866 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002812341 +1 -0.0002206474 +2 -0.0002388703 +3 -0.0001967852 +4 1.635738e-05 +5 0.0001113515 +6 0.0002821718 +7 0.000700568 +8 0.0009478349 +9 0.001301455 +10 0.002081137 +11 0.002610722 +12 0.003290718 +13 0.00451098 +14 0.005368711 +15 0.006416652 +16 0.008109195 +17 0.009210401 +18 0.0104722 +19 0.01247367 +20 0.01326964 +21 0.01397753 +22 0.01536672 +23 0.01405271 +24 0.01193359 +25 0.009894417 +26 0.001943382 +27 -0.008286786 +28 -0.01991511 +29 -0.04396118 +30 -0.07265414 +31 -0.1055368 +32 -0.1671034 +33 -0.236214 +34 -0.3141951 +35 -0.5141325 +36 -0.8590244 +37 -0.6006604 +38 -0.3264872 +39 -0.2416269 +40 -0.1567666 +41 -0.07437094 +42 -0.04681159 +43 -0.01925223 +44 -0.004417272 +45 0.0007346556 +46 0.005886583 +47 0.004343949 +48 0.003151414 +49 0.001958878 +50 -0.0001139536 +51 -0.00177765 +52 -0.003441347 +53 -0.003531979 +54 -0.005537308 +55 -0.007542636 +56 -0.007366314 +57 -0.01056282 +58 -0.01375933 +59 -0.01335327 +Maximum potential change = 0.0009535118 +Maximum charge distribution change = 0.0009053507 + +Current early stop count is: 0 + +Starting outer iteration number: 546 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999431 +2 3.997069 +3 0 +4 3.999873 +5 3.996498 +6 0 +7 4.000396 +8 3.995586 +9 0 +10 4.001772 +11 3.994153 +12 0 +13 4.0024 +14 3.99233 +15 0 +16 4.003155 +17 3.989984 +18 0 +19 4.004955 +20 3.986461 +21 0 +22 4.008375 +23 3.980419 +24 0 +25 4.012514 +26 3.968644 +27 0 +28 4.017061 +29 3.939364 +30 0 +31 4.018327 +32 3.827769 +33 0 +34 4.007397 +35 3.041936 +36 0 +37 33.14537 +38 14.54352 +39 28.74698 +40 0 +41 14.11648 +42 28.588 +43 0 +44 13.84108 +45 28.44971 +46 0 +47 13.78359 +48 28.41392 +49 0 +50 13.80522 +51 28.41944 +52 0 +53 13.81577 +54 28.42046 +55 0 +56 13.83173 +57 28.43072 +58 0 +59 13.83746 +60 28.44779 + +Charge difference profile (A^-1): +1 -0.0005823874 +2 0.001729862 +3 0 +4 -0.00101564 +5 0.002286496 +6 0 +7 -0.001547916 +8 0.003212571 +9 0 +10 -0.002914902 +11 0.004632146 +12 0 +13 -0.003551292 +14 0.006468139 +15 0 +16 -0.00429814 +17 0.008801114 +18 0 +19 -0.006106724 +20 0.01233776 +21 0 +22 -0.009517419 +23 0.01836547 +24 0 +25 -0.01366559 +26 0.03015487 +27 0 +28 -0.01820367 +29 0.05942122 +30 0 +31 -0.01947839 +32 0.1710298 +33 0 +34 -0.008539457 +35 0.9568493 +36 0 +37 -4.722797 +38 -0.7272214 +39 -0.3215883 +40 0 +41 -0.3061318 +42 -0.1654263 +43 0 +44 -0.02477484 +45 -0.02432354 +46 0 +47 0.02676061 +48 0.00865268 +49 0 +50 0.01108327 +51 0.005950872 +52 0 +53 -0.005423388 +54 0.002105865 +55 0 +56 -0.01542972 +57 -0.005327165 +58 0 +59 -0.02711544 +60 -0.02521672 + + +Inner cycle number 1: +Max det_pot = 0.005986518 + +Inner cycle number 2: +Max det_pot = 0.001234119 + +Inner cycle number 3: +Max det_pot = 0.001116402 + +Inner cycle number 4: +Max det_pot = 0.00100945 + +Inner cycle number 5: +Max det_pot = 0.0009123378 + +Inner cycle number 6: +Max det_pot = 0.0008242347 + +Inner cycle number 7: +Max det_pot = 0.0007443661 + +Inner cycle number 8: +Max det_pot = 0.0006720129 + +Inner cycle number 9: +Max det_pot = 0.0006065094 + +Inner cycle number 10: +Max det_pot = 0.0005472414 + +Inner cycle number 11: +Max det_pot = 0.000493643 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002776303 +1 -0.0002168922 +2 -0.0002350677 +3 -0.0001928049 +4 2.07924e-05 +5 0.0001161351 +6 0.0002874395 +7 0.0007066068 +8 0.0009545418 +9 0.00130896 +10 0.002089713 +11 0.002620189 +12 0.003301101 +13 0.00452243 +14 0.005380624 +15 0.00642864 +16 0.008121004 +17 0.009220285 +18 0.01047875 +19 0.01247586 +20 0.01326352 +21 0.01395982 +22 0.01533543 +23 0.01400075 +24 0.011855 +25 0.009786994 +26 0.001796979 +27 -0.008480742 +28 -0.02015675 +29 -0.04426149 +30 -0.07302282 +31 -0.105968 +32 -0.1676063 +33 -0.2367974 +34 -0.3148444 +35 -0.514858 +36 -0.8598815 +37 -0.6013793 +38 -0.3271032 +39 -0.242111 +40 -0.1571188 +41 -0.07458878 +42 -0.04696487 +43 -0.01934097 +44 -0.004453189 +45 0.0007157986 +46 0.005884786 +47 0.004349485 +48 0.00315832 +49 0.001967156 +50 -0.0001097303 +51 -0.00177486 +52 -0.00343999 +53 -0.003535251 +54 -0.005542452 +55 -0.007549654 +56 -0.007377044 +57 -0.01057489 +58 -0.01377275 +59 -0.01336896 +Maximum potential change = 0.0009524832 +Maximum charge distribution change = 0.000909705 + +Current early stop count is: 0 + +Starting outer iteration number: 547 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999433 +2 3.997063 +3 0 +4 3.999876 +5 3.996493 +6 0 +7 4.0004 +8 3.995581 +9 0 +10 4.001777 +11 3.994148 +12 0 +13 4.002406 +14 3.992327 +15 0 +16 4.003165 +17 3.989982 +18 0 +19 4.004969 +20 3.986461 +21 0 +22 4.008392 +23 3.980421 +24 0 +25 4.012533 +26 3.968642 +27 0 +28 4.017076 +29 3.939348 +30 0 +31 4.018332 +32 3.827719 +33 0 +34 4.007388 +35 3.041799 +36 0 +37 33.14471 +38 14.5427 +39 28.74679 +40 0 +41 14.11657 +42 28.58812 +43 0 +44 13.84118 +45 28.44979 +46 0 +47 13.7836 +48 28.41393 +49 0 +50 13.8052 +51 28.41943 +52 0 +53 13.81575 +54 28.42046 +55 0 +56 13.83171 +57 28.43071 +58 0 +59 13.83745 +60 28.44778 + +Charge difference profile (A^-1): +1 -0.0005850971 +2 0.001735476 +3 0 +4 -0.00101862 +5 0.0022923 +6 0 +7 -0.00155151 +8 0.00321809 +9 0 +10 -0.002919619 +11 0.004636572 +12 0 +13 -0.003558009 +14 0.006471453 +15 0 +16 -0.004307948 +17 0.008802821 +18 0 +19 -0.006120612 +20 0.01233725 +21 0 +22 -0.009535328 +23 0.01836342 +24 0 +25 -0.01368507 +26 0.03015636 +27 0 +28 -0.01821922 +29 0.05943642 +30 0 +31 -0.01948314 +32 0.1710794 +33 0 +34 -0.00853137 +35 0.9569857 +36 0 +37 -4.722142 +38 -0.7263987 +39 -0.3214006 +40 0 +41 -0.306224 +42 -0.1655511 +43 0 +44 -0.02487553 +45 -0.02439921 +46 0 +47 0.02675011 +48 0.008635743 +49 0 +50 0.01110555 +51 0.00595749 +52 0 +53 -0.005399846 +54 0.002114674 +55 0 +56 -0.0154131 +57 -0.005319315 +58 0 +59 -0.02709926 +60 -0.02520619 + + +Inner cycle number 1: +Max det_pot = 0.005978182 + +Inner cycle number 2: +Max det_pot = 0.0012328 + +Inner cycle number 3: +Max det_pot = 0.001115203 + +Inner cycle number 4: +Max det_pot = 0.001008361 + +Inner cycle number 5: +Max det_pot = 0.0009113497 + +Inner cycle number 6: +Max det_pot = 0.0008233386 + +Inner cycle number 7: +Max det_pot = 0.000743554 + +Inner cycle number 8: +Max det_pot = 0.0006712775 + +Inner cycle number 9: +Max det_pot = 0.0006058439 + +Inner cycle number 10: +Max det_pot = 0.0005466394 + +Inner cycle number 11: +Max det_pot = 0.0004930987 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002740226 +1 -0.00021312 +2 -0.0002312569 +3 -0.0001888239 +4 2.524502e-05 +5 0.0001209269 +6 0.0002927053 +7 0.0007126622 +8 0.0009612559 +9 0.001316457 +10 0.002098299 +11 0.002629656 +12 0.003311457 +13 0.004533868 +14 0.005392509 +15 0.006440557 +16 0.008132752 +17 0.009230078 +18 0.01048517 +19 0.0124779 +20 0.0132572 +21 0.01394188 +22 0.01530387 +23 0.01394843 +24 0.01177614 +25 0.009679192 +26 0.001650084 +27 -0.00867486 +28 -0.02039875 +29 -0.04456231 +30 -0.07339129 +31 -0.1063994 +32 -0.1681096 +33 -0.23738 +34 -0.3154933 +35 -0.515583 +36 -0.8607377 +37 -0.6020975 +38 -0.327719 +39 -0.2425951 +40 -0.1574711 +41 -0.07480685 +42 -0.04711836 +43 -0.01942987 +44 -0.00448923 +45 0.0006968503 +46 0.005882931 +47 0.004354998 +48 0.003165215 +49 0.001975433 +50 -0.0001054974 +51 -0.001772059 +52 -0.003438621 +53 -0.003538512 +54 -0.005547586 +55 -0.007556661 +56 -0.007387763 +57 -0.01058695 +58 -0.01378615 +59 -0.01338463 +Maximum potential change = 0.0009514534 +Maximum charge distribution change = 0.0009141855 + +Current early stop count is: 0 + +Starting outer iteration number: 548 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999436 +2 3.997056 +3 0 +4 3.999879 +5 3.996485 +6 0 +7 4.000403 +8 3.995573 +9 0 +10 4.001781 +11 3.994142 +12 0 +13 4.002413 +14 3.992322 +15 0 +16 4.003175 +17 3.989978 +18 0 +19 4.004983 +20 3.986459 +21 0 +22 4.00841 +23 3.980421 +24 0 +25 4.012553 +26 3.968638 +27 0 +28 4.017092 +29 3.93933 +30 0 +31 4.018336 +32 3.827666 +33 0 +34 4.007381 +35 3.04166 +36 0 +37 33.14405 +38 14.54187 +39 28.7466 +40 0 +41 14.11666 +42 28.58825 +43 0 +44 13.84128 +45 28.44986 +46 0 +47 13.78361 +48 28.41395 +49 0 +50 13.80517 +51 28.41942 +52 0 +53 13.81572 +54 28.42045 +55 0 +56 13.8317 +57 28.4307 +58 0 +59 13.83743 +60 28.44777 + +Charge difference profile (A^-1): +1 -0.0005877703 +2 0.001742561 +3 0 +4 -0.001021551 +5 0.002299892 +6 0 +7 -0.001555048 +8 0.003225607 +9 0 +10 -0.002924285 +11 0.00464282 +12 0 +13 -0.00356467 +14 0.00647676 +15 0 +16 -0.004317686 +17 0.008806935 +18 0 +19 -0.006134422 +20 0.01233938 +21 0 +22 -0.009553165 +23 0.01836386 +24 0 +25 -0.0137045 +26 0.03016068 +27 0 +28 -0.01823475 +29 0.05945506 +30 0 +31 -0.01948798 +32 0.1711327 +33 0 +34 -0.008523455 +35 0.9571253 +36 0 +37 -4.721482 +38 -0.7255718 +39 -0.3212115 +40 0 +41 -0.3063148 +42 -0.1656754 +43 0 +44 -0.02497605 +45 -0.02447484 +46 0 +47 0.02673956 +48 0.008618752 +49 0 +50 0.01112778 +51 0.005964089 +52 0 +53 -0.00537633 +54 0.002123454 +55 0 +56 -0.01539652 +57 -0.005311479 +58 0 +59 -0.02708312 +60 -0.02519569 + + +Inner cycle number 1: +Max det_pot = 0.005970609 + +Inner cycle number 2: +Max det_pot = 0.00123148 + +Inner cycle number 3: +Max det_pot = 0.001114003 + +Inner cycle number 4: +Max det_pot = 0.001007271 + +Inner cycle number 5: +Max det_pot = 0.0009103602 + +Inner cycle number 6: +Max det_pot = 0.0008224413 + +Inner cycle number 7: +Max det_pot = 0.0007427409 + +Inner cycle number 8: +Max det_pot = 0.0006705411 + +Inner cycle number 9: +Max det_pot = 0.0006051774 + +Inner cycle number 10: +Max det_pot = 0.0005460365 + +Inner cycle number 11: +Max det_pot = 0.0004925537 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002704087 +1 -0.000209326 +2 -0.0002274373 +3 -0.0001848401 +4 2.972086e-05 +5 0.0001257276 +6 0.0002979714 +7 0.0007187405 +8 0.0009679776 +9 0.001323946 +10 0.0021069 +11 0.002639122 +12 0.003321789 +13 0.004545302 +14 0.005404365 +15 0.006452409 +16 0.008144446 +17 0.009239779 +18 0.01049144 +19 0.0124798 +20 0.01325067 +21 0.01392371 +22 0.01527204 +23 0.01389576 +24 0.01169701 +25 0.009571021 +26 0.001502718 +27 -0.008869162 +28 -0.0206411 +29 -0.04486361 +30 -0.07375962 +31 -0.1068309 +32 -0.1686132 +33 -0.2379619 +34 -0.3161417 +35 -0.5163073 +36 -0.861593 +37 -0.6028151 +38 -0.3283347 +39 -0.2430791 +40 -0.1578235 +41 -0.07502515 +42 -0.04727205 +43 -0.01951894 +44 -0.004525396 +45 0.0006778105 +46 0.005881017 +47 0.004360487 +48 0.003172098 +49 0.001983709 +50 -0.0001012548 +51 -0.001769248 +52 -0.003437241 +53 -0.003541761 +54 -0.00555271 +55 -0.007563659 +56 -0.007398473 +57 -0.010599 +58 -0.01379953 +59 -0.01340029 +Maximum potential change = 0.0009504221 +Maximum charge distribution change = 0.0009187796 + +Current early stop count is: 0 + +Starting outer iteration number: 549 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999439 +2 3.997047 +3 0 +4 3.999882 +5 3.996475 +6 0 +7 4.000407 +8 3.995563 +9 0 +10 4.001786 +11 3.994134 +12 0 +13 4.00242 +14 3.992314 +15 0 +16 4.003184 +17 3.989971 +18 0 +19 4.004997 +20 3.986454 +21 0 +22 4.008428 +23 3.980418 +24 0 +25 4.012572 +26 3.96863 +27 0 +28 4.017107 +29 3.939307 +30 0 +31 4.018341 +32 3.827608 +33 0 +34 4.007373 +35 3.041516 +36 0 +37 33.14339 +38 14.54104 +39 28.74641 +40 0 +41 14.11675 +42 28.58837 +43 0 +44 13.84138 +45 28.44994 +46 0 +47 13.78362 +48 28.41397 +49 0 +50 13.80515 +51 28.41942 +52 0 +53 13.8157 +54 28.42044 +55 0 +56 13.83168 +57 28.43069 +58 0 +59 13.83741 +60 28.44776 + +Charge difference profile (A^-1): +1 -0.0005903954 +2 0.001751292 +3 0 +4 -0.00102442 +5 0.002309485 +6 0 +7 -0.001558516 +8 0.003235365 +9 0 +10 -0.002928886 +11 0.004651113 +12 0 +13 -0.00357126 +14 0.006484301 +15 0 +16 -0.004327338 +17 0.00881375 +18 0 +19 -0.006148136 +20 0.01234447 +21 0 +22 -0.009570911 +23 0.01836709 +24 0 +25 -0.01372385 +26 0.03016817 +27 0 +28 -0.01825025 +29 0.05947751 +30 0 +31 -0.01949287 +32 0.1711903 +33 0 +34 -0.008515646 +35 0.9572686 +36 0 +37 -4.720816 +38 -0.7247407 +39 -0.3210207 +40 0 +41 -0.3064044 +42 -0.1657993 +43 0 +44 -0.02507639 +45 -0.02455041 +46 0 +47 0.02672898 +48 0.008601717 +49 0 +50 0.01115 +51 0.005970682 +52 0 +53 -0.005352836 +54 0.002132207 +55 0 +56 -0.01537999 +57 -0.005303652 +58 0 +59 -0.027067 +60 -0.02518524 + + +Inner cycle number 1: +Max det_pot = 0.005963674 + +Inner cycle number 2: +Max det_pot = 0.001230158 + +Inner cycle number 3: +Max det_pot = 0.001112801 + +Inner cycle number 4: +Max det_pot = 0.001006179 + +Inner cycle number 5: +Max det_pot = 0.0009093692 + +Inner cycle number 6: +Max det_pot = 0.0008215426 + +Inner cycle number 7: +Max det_pot = 0.0007419265 + +Inner cycle number 8: +Max det_pot = 0.0006698036 + +Inner cycle number 9: +Max det_pot = 0.00060451 + +Inner cycle number 10: +Max det_pot = 0.0005454328 + +Inner cycle number 11: +Max det_pot = 0.0004920078 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002667862 +1 -0.0002055053 +2 -0.0002236079 +3 -0.0001808515 +4 3.422596e-05 +5 0.0001305382 +6 0.0003032403 +7 0.0007248484 +8 0.0009747077 +9 0.001331432 +10 0.002115522 +11 0.002648588 +12 0.003332099 +13 0.004556737 +14 0.005416193 +15 0.006464198 +16 0.008156095 +17 0.009249389 +18 0.01049758 +19 0.01248155 +20 0.01324395 +21 0.01390531 +22 0.01523994 +23 0.01384275 +24 0.01161759 +25 0.009462493 +26 0.001354901 +27 -0.009063667 +28 -0.02088377 +29 -0.04516534 +30 -0.07412783 +31 -0.1072625 +32 -0.1691172 +33 -0.2385432 +34 -0.3167896 +35 -0.517031 +36 -0.8624474 +37 -0.6035319 +38 -0.3289501 +39 -0.2435631 +40 -0.158176 +41 -0.07524367 +42 -0.04742593 +43 -0.01960819 +44 -0.004561686 +45 0.0006586793 +46 0.005879045 +47 0.004365953 +48 0.003178969 +49 0.001991984 +50 -9.700266e-05 +51 -0.001766426 +52 -0.00343585 +53 -0.003544999 +54 -0.005557823 +55 -0.007570647 +56 -0.007409173 +57 -0.01061104 +58 -0.01381291 +59 -0.01341593 +Maximum potential change = 0.0009493893 +Maximum charge distribution change = 0.0009234531 + +Current early stop count is: 0 + +Starting outer iteration number: 550 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999441 +2 3.997037 +3 0 +4 3.999884 +5 3.996464 +6 0 +7 4.00041 +8 3.995551 +9 0 +10 4.001791 +11 3.994123 +12 0 +13 4.002426 +14 3.992305 +15 0 +16 4.003194 +17 3.989962 +18 0 +19 4.00501 +20 3.986446 +21 0 +22 4.008446 +23 3.980412 +24 0 +25 4.012591 +26 3.96862 +27 0 +28 4.017123 +29 3.939281 +30 0 +31 4.018346 +32 3.827547 +33 0 +34 4.007365 +35 3.04137 +36 0 +37 33.14271 +38 14.54021 +39 28.74622 +40 0 +41 14.11684 +42 28.58849 +43 0 +44 13.84148 +45 28.45001 +46 0 +47 13.78363 +48 28.41399 +49 0 +50 13.80513 +51 28.41941 +52 0 +53 13.81568 +54 28.42043 +55 0 +56 13.83166 +57 28.43068 +58 0 +59 13.8374 +60 28.44774 + +Charge difference profile (A^-1): +1 -0.0005929645 +2 0.00176162 +3 0 +4 -0.001027218 +5 0.002321017 +6 0 +7 -0.001561907 +8 0.003247291 +9 0 +10 -0.002933413 +11 0.004661385 +12 0 +13 -0.003577769 +14 0.006494007 +15 0 +16 -0.004336895 +17 0.008823179 +18 0 +19 -0.006161744 +20 0.01235245 +21 0 +22 -0.009588554 +23 0.01837302 +24 0 +25 -0.01374309 +26 0.03017871 +27 0 +28 -0.01826567 +29 0.05950363 +30 0 +31 -0.01949777 +32 0.1712519 +33 0 +34 -0.008507894 +35 0.9574152 +36 0 +37 -4.720145 +38 -0.7239053 +39 -0.3208284 +40 0 +41 -0.3064928 +42 -0.1659226 +43 0 +44 -0.02517652 +45 -0.02462593 +46 0 +47 0.02671837 +48 0.008584649 +49 0 +50 0.01117225 +51 0.005977289 +52 0 +53 -0.005329356 +54 0.002140941 +55 0 +56 -0.01536348 +57 -0.005295825 +58 0 +59 -0.02705091 +60 -0.02517481 + + +Inner cycle number 1: +Max det_pot = 0.00595727 + +Inner cycle number 2: +Max det_pot = 0.001228834 + +Inner cycle number 3: +Max det_pot = 0.001111597 + +Inner cycle number 4: +Max det_pot = 0.001005085 + +Inner cycle number 5: +Max det_pot = 0.0009083766 + +Inner cycle number 6: +Max det_pot = 0.0008206425 + +Inner cycle number 7: +Max det_pot = 0.0007411108 + +Inner cycle number 8: +Max det_pot = 0.000669065 + +Inner cycle number 9: +Max det_pot = 0.0006038415 + +Inner cycle number 10: +Max det_pot = 0.0005448281 + +Inner cycle number 11: +Max det_pot = 0.0004914611 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002631521 +1 -0.0002016532 +2 -0.0002197674 +3 -0.0001768555 +4 3.876576e-05 +5 0.00013536 +6 0.0003085148 +7 0.0007309922 +8 0.0009814475 +9 0.001338917 +10 0.00212417 +11 0.002658054 +12 0.00334239 +13 0.004568179 +14 0.005427994 +15 0.006475929 +16 0.008167705 +17 0.00925891 +18 0.01050359 +19 0.01248319 +20 0.01323702 +21 0.01388668 +22 0.01520759 +23 0.01378941 +24 0.01153788 +25 0.009353617 +26 0.001206649 +27 -0.00925839 +28 -0.02112676 +29 -0.04546749 +30 -0.07449597 +31 -0.1076943 +32 -0.1696213 +33 -0.2391238 +34 -0.3174371 +35 -0.517754 +36 -0.8633008 +37 -0.604248 +38 -0.3295654 +39 -0.244047 +40 -0.1585286 +41 -0.07546243 +42 -0.04758001 +43 -0.0196976 +44 -0.004598101 +45 0.0006394567 +46 0.005877014 +47 0.004371396 +48 0.003185827 +49 0.002000258 +50 -9.274089e-05 +51 -0.001763594 +52 -0.003434447 +53 -0.003548226 +54 -0.005562925 +55 -0.007577625 +56 -0.007419863 +57 -0.01062306 +58 -0.01382627 +59 -0.01343156 +Maximum potential change = 0.0009483548 +Maximum charge distribution change = 0.000928153 + +Current early stop count is: 0 + +Starting outer iteration number: 551 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999444 +2 3.997025 +3 0 +4 3.999887 +5 3.996451 +6 0 +7 4.000414 +8 3.995538 +9 0 +10 4.001795 +11 3.994112 +12 0 +13 4.002433 +14 3.992293 +15 0 +16 4.003203 +17 3.98995 +18 0 +19 4.005024 +20 3.986436 +21 0 +22 4.008463 +23 3.980404 +24 0 +25 4.012611 +26 3.968607 +27 0 +28 4.017138 +29 3.939252 +30 0 +31 4.018351 +32 3.827482 +33 0 +34 4.007357 +35 3.04122 +36 0 +37 33.14204 +38 14.53937 +39 28.74602 +40 0 +41 14.11693 +42 28.58862 +43 0 +44 13.84158 +45 28.45009 +46 0 +47 13.78364 +48 28.414 +49 0 +50 13.80511 +51 28.4194 +52 0 +53 13.81565 +54 28.42042 +55 0 +56 13.83165 +57 28.43068 +58 0 +59 13.83738 +60 28.44773 + +Charge difference profile (A^-1): +1 -0.0005954761 +2 0.001773253 +3 0 +4 -0.001029944 +5 0.002334128 +6 0 +7 -0.001565218 +8 0.003260979 +9 0 +10 -0.002937865 +11 0.004673267 +12 0 +13 -0.0035842 +14 0.00650547 +15 0 +16 -0.004346359 +17 0.008834724 +18 0 +19 -0.006175248 +20 0.01236274 +21 0 +22 -0.009606094 +23 0.01838113 +24 0 +25 -0.01376224 +26 0.03019172 +27 0 +28 -0.018281 +29 0.05953271 +30 0 +31 -0.01950265 +32 0.1713167 +33 0 +34 -0.008500173 +35 0.9575646 +36 0 +37 -4.719468 +38 -0.7230658 +39 -0.3206345 +40 0 +41 -0.3065798 +42 -0.1660454 +43 0 +44 -0.02527643 +45 -0.02470137 +46 0 +47 0.02670775 +48 0.008567557 +49 0 +50 0.01119457 +51 0.005983924 +52 0 +53 -0.005305883 +54 0.002149663 +55 0 +56 -0.01534696 +57 -0.005287992 +58 0 +59 -0.02703483 +60 -0.02516442 + + +Inner cycle number 1: +Max det_pot = 0.005951313 + +Inner cycle number 2: +Max det_pot = 0.001227508 + +Inner cycle number 3: +Max det_pot = 0.001110391 + +Inner cycle number 4: +Max det_pot = 0.00100399 + +Inner cycle number 5: +Max det_pot = 0.0009073825 + +Inner cycle number 6: +Max det_pot = 0.000819741 + +Inner cycle number 7: +Max det_pot = 0.0007402939 + +Inner cycle number 8: +Max det_pot = 0.0006683252 + +Inner cycle number 9: +Max det_pot = 0.000603172 + +Inner cycle number 10: +Max det_pot = 0.0005442225 + +Inner cycle number 11: +Max det_pot = 0.0004909136 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002595038 +1 -0.0001977665 +2 -0.0002159145 +3 -0.00017285 +4 4.334409e-05 +5 0.0001401947 +6 0.0003137975 +7 0.000737176 +8 0.0009881984 +9 0.001346403 +10 0.002132849 +11 0.002667521 +12 0.003352666 +13 0.004579632 +14 0.005439768 +15 0.006487604 +16 0.008179282 +17 0.009268341 +18 0.01050946 +19 0.0124847 +20 0.01322991 +21 0.01386783 +22 0.015175 +23 0.01373574 +24 0.01145788 +25 0.009244402 +26 0.001057977 +27 -0.009453344 +28 -0.02137005 +29 -0.04577002 +30 -0.07486405 +31 -0.1081261 +32 -0.1701257 +33 -0.239704 +34 -0.318084 +35 -0.5184764 +36 -0.8641533 +37 -0.6049634 +38 -0.3301805 +39 -0.2445309 +40 -0.1588812 +41 -0.07568141 +42 -0.04773429 +43 -0.01978718 +44 -0.00463464 +45 0.0006201426 +46 0.005874925 +47 0.004376815 +48 0.003192674 +49 0.002008532 +50 -8.846952e-05 +51 -0.001760751 +52 -0.003433033 +53 -0.003551442 +54 -0.005568017 +55 -0.007584593 +56 -0.007430544 +57 -0.01063508 +58 -0.01383961 +59 -0.01344716 +Maximum potential change = 0.0009473187 +Maximum charge distribution change = 0.0009328237 + +Current early stop count is: 0 + +Starting outer iteration number: 552 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999446 +2 3.997013 +3 0 +4 3.99989 +5 3.996437 +6 0 +7 4.000417 +8 3.995523 +9 0 +10 4.001799 +11 3.994099 +12 0 +13 4.002439 +14 3.992281 +15 0 +16 4.003213 +17 3.989937 +18 0 +19 4.005037 +20 3.986424 +21 0 +22 4.008481 +23 3.980394 +24 0 +25 4.01263 +26 3.968592 +27 0 +28 4.017153 +29 3.939221 +30 0 +31 4.018356 +32 3.827415 +33 0 +34 4.00735 +35 3.041069 +36 0 +37 33.14136 +38 14.53852 +39 28.74583 +40 0 +41 14.11701 +42 28.58874 +43 0 +44 13.84168 +45 28.45017 +46 0 +47 13.78365 +48 28.41402 +49 0 +50 13.80508 +51 28.4194 +52 0 +53 13.81563 +54 28.42041 +55 0 +56 13.83163 +57 28.43067 +58 0 +59 13.83737 +60 28.44772 + +Charge difference profile (A^-1): +1 -0.000597935 +2 0.001785705 +3 0 +4 -0.001032606 +5 0.002348221 +6 0 +7 -0.001568461 +8 0.003275753 +9 0 +10 -0.002942248 +11 0.004686141 +12 0 +13 -0.003590559 +14 0.006518013 +15 0 +16 -0.004355743 +17 0.008847561 +18 0 +19 -0.006188663 +20 0.01237445 +21 0 +22 -0.00962354 +23 0.01839059 +24 0 +25 -0.01378129 +26 0.03020624 +27 0 +28 -0.01829627 +29 0.05956362 +30 0 +31 -0.01950751 +32 0.1713836 +33 0 +34 -0.008492472 +35 0.9577155 +36 0 +37 -4.718785 +38 -0.7222221 +39 -0.3204391 +40 0 +41 -0.3066655 +42 -0.1661676 +43 0 +44 -0.02537613 +45 -0.02477677 +46 0 +47 0.02669709 +48 0.008550448 +49 0 +50 0.01121699 +51 0.005990602 +52 0 +53 -0.0052824 +54 0.002158385 +55 0 +56 -0.01533042 +57 -0.005280146 +58 0 +59 -0.02701877 +60 -0.02515405 + + +Inner cycle number 1: +Max det_pot = 0.005945732 + +Inner cycle number 2: +Max det_pot = 0.001226179 + +Inner cycle number 3: +Max det_pot = 0.001109183 + +Inner cycle number 4: +Max det_pot = 0.001002892 + +Inner cycle number 5: +Max det_pot = 0.0009063868 + +Inner cycle number 6: +Max det_pot = 0.0008188381 + +Inner cycle number 7: +Max det_pot = 0.0007394757 + +Inner cycle number 8: +Max det_pot = 0.0006675843 + +Inner cycle number 9: +Max det_pot = 0.0006025014 + +Inner cycle number 10: +Max det_pot = 0.000543616 + +Inner cycle number 11: +Max det_pot = 0.0004903653 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002558388 +1 -0.0001938438 +2 -0.0002120479 +3 -0.0001688328 +4 4.796249e-05 +5 0.0001450435 +6 0.0003190908 +7 0.0007434015 +8 0.0009949619 +9 0.001353894 +10 0.00214156 +11 0.002676991 +12 0.00336293 +13 0.004591099 +14 0.005451517 +15 0.006499227 +16 0.008190827 +17 0.009277686 +18 0.01051522 +19 0.01248609 +20 0.0132226 +21 0.01384875 +22 0.01514216 +23 0.01368175 +24 0.01137758 +25 0.009134853 +26 0.0009088981 +27 -0.009648538 +28 -0.02161363 +29 -0.0460729 +30 -0.07523211 +31 -0.108558 +32 -0.1706301 +33 -0.2402836 +34 -0.3187304 +35 -0.5191981 +36 -0.8650048 +37 -0.6056781 +38 -0.3307954 +39 -0.2450147 +40 -0.159234 +41 -0.07590061 +42 -0.04788877 +43 -0.01987692 +44 -0.004671303 +45 0.0006007372 +46 0.005872778 +47 0.004382211 +48 0.003199508 +49 0.002016805 +50 -8.418856e-05 +51 -0.001757898 +52 -0.003431608 +53 -0.003554647 +54 -0.005573099 +55 -0.007591551 +56 -0.007441214 +57 -0.01064708 +58 -0.01385294 +59 -0.01346276 +Maximum potential change = 0.0009462811 +Maximum charge distribution change = 0.0009374497 + +Current early stop count is: 0 + +Starting outer iteration number: 553 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999449 +2 3.997 +3 0 +4 3.999892 +5 3.996422 +6 0 +7 4.00042 +8 3.995508 +9 0 +10 4.001804 +11 3.994086 +12 0 +13 4.002445 +14 3.992268 +15 0 +16 4.003222 +17 3.989924 +18 0 +19 4.00505 +20 3.986412 +21 0 +22 4.008498 +23 3.980385 +24 0 +25 4.012649 +26 3.968578 +27 0 +28 4.017169 +29 3.93919 +30 0 +31 4.018361 +32 3.827348 +33 0 +34 4.007342 +35 3.040918 +36 0 +37 33.14067 +38 14.53768 +39 28.74563 +40 0 +41 14.1171 +42 28.58886 +43 0 +44 13.84178 +45 28.45024 +46 0 +47 13.78366 +48 28.41404 +49 0 +50 13.80506 +51 28.41939 +52 0 +53 13.81561 +54 28.4204 +55 0 +56 13.83162 +57 28.43066 +58 0 +59 13.83735 +60 28.44771 + +Charge difference profile (A^-1): +1 -0.0006003519 +2 0.00179839 +3 0 +4 -0.001035217 +5 0.002362573 +6 0 +7 -0.001571651 +8 0.003290793 +9 0 +10 -0.002946578 +11 0.004699258 +12 0 +13 -0.003596864 +14 0.006530814 +15 0 +16 -0.004365068 +17 0.008860696 +18 0 +19 -0.006202011 +20 0.01238647 +21 0 +22 -0.009640912 +23 0.01840036 +24 0 +25 -0.01380027 +26 0.03022112 +27 0 +28 -0.01831149 +29 0.059595 +30 0 +31 -0.01951238 +32 0.171451 +33 0 +34 -0.008484797 +35 0.9578667 +36 0 +37 -4.718097 +38 -0.7213742 +39 -0.3202422 +40 0 +41 -0.3067499 +42 -0.1662893 +43 0 +44 -0.02547564 +45 -0.02485212 +46 0 +47 0.02668639 +48 0.008533321 +49 0 +50 0.01123952 +51 0.005997329 +52 0 +53 -0.005258877 +54 0.002167124 +55 0 +56 -0.0153138 +57 -0.005272267 +58 0 +59 -0.02700272 +60 -0.0251437 + + +Inner cycle number 1: +Max det_pot = 0.005940473 + +Inner cycle number 2: +Max det_pot = 0.001224849 + +Inner cycle number 3: +Max det_pot = 0.001107974 + +Inner cycle number 4: +Max det_pot = 0.001001794 + +Inner cycle number 5: +Max det_pot = 0.0009053896 + +Inner cycle number 6: +Max det_pot = 0.0008179338 + +Inner cycle number 7: +Max det_pot = 0.0007386563 + +Inner cycle number 8: +Max det_pot = 0.0006668422 + +Inner cycle number 9: +Max det_pot = 0.0006018299 + +Inner cycle number 10: +Max det_pot = 0.0005430085 + +Inner cycle number 11: +Max det_pot = 0.0004898161 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000252155 +1 -0.0001898856 +2 -0.0002081664 +3 -0.0001648021 +4 5.261991e-05 +5 0.0001499079 +6 0.0003243966 +7 0.0007496675 +8 0.001001739 +9 0.00136139 +10 0.002150301 +11 0.002686464 +12 0.003373182 +13 0.004602577 +14 0.005463241 +15 0.0065108 +16 0.008202338 +17 0.009286943 +18 0.01052085 +19 0.01248735 +20 0.0132151 +21 0.01382945 +22 0.01510907 +23 0.01362744 +24 0.01129698 +25 0.009024969 +26 0.0007594245 +27 -0.009843984 +28 -0.02185751 +29 -0.04637612 +30 -0.07560016 +31 -0.1089899 +32 -0.1711347 +33 -0.2408627 +34 -0.3193762 +35 -0.519919 +36 -0.8658554 +37 -0.6063921 +38 -0.3314102 +39 -0.2454985 +40 -0.1595868 +41 -0.07612004 +42 -0.04804344 +43 -0.01996684 +44 -0.004708091 +45 0.0005812403 +46 0.005870572 +47 0.004387582 +48 0.00320633 +49 0.002025078 +50 -7.989799e-05 +51 -0.001755035 +52 -0.003430172 +53 -0.00355784 +54 -0.00557817 +55 -0.007598499 +56 -0.007451875 +57 -0.01065907 +58 -0.01386626 +59 -0.01347833 +Maximum potential change = 0.0009452418 +Maximum charge distribution change = 0.0009420948 + +Current early stop count is: 0 + +Starting outer iteration number: 554 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999451 +2 3.996988 +3 0 +4 3.999895 +5 3.996408 +6 0 +7 4.000423 +8 3.995493 +9 0 +10 4.001808 +11 3.994073 +12 0 +13 4.002452 +14 3.992256 +15 0 +16 4.003231 +17 3.989912 +18 0 +19 4.005064 +20 3.986401 +21 0 +22 4.008515 +23 3.980376 +24 0 +25 4.012668 +26 3.968564 +27 0 +28 4.017184 +29 3.93916 +30 0 +31 4.018366 +32 3.827281 +33 0 +34 4.007334 +35 3.040768 +36 0 +37 33.13997 +38 14.53682 +39 28.74543 +40 0 +41 14.11718 +42 28.58898 +43 0 +44 13.84188 +45 28.45032 +46 0 +47 13.78367 +48 28.41405 +49 0 +50 13.80504 +51 28.41938 +52 0 +53 13.81558 +54 28.42039 +55 0 +56 13.8316 +57 28.43065 +58 0 +59 13.83733 +60 28.4477 + +Charge difference profile (A^-1): +1 -0.0006027416 +2 0.001810695 +3 0 +4 -0.001037797 +5 0.002376418 +6 0 +7 -0.001574809 +8 0.003305227 +9 0 +10 -0.002950875 +11 0.004711821 +12 0 +13 -0.003603136 +14 0.006542999 +15 0 +16 -0.004374361 +17 0.008873062 +18 0 +19 -0.006215322 +20 0.0123976 +21 0 +22 -0.009658236 +23 0.01840934 +24 0 +25 -0.0138192 +26 0.0302351 +27 0 +28 -0.01832668 +29 0.05962532 +30 0 +31 -0.01951727 +32 0.1715171 +33 0 +34 -0.008477166 +35 0.9580165 +36 0 +37 -4.717404 +38 -0.7205221 +39 -0.3200438 +40 0 +41 -0.306833 +42 -0.1664105 +43 0 +44 -0.02557498 +45 -0.02492744 +46 0 +47 0.02667564 +48 0.008516176 +49 0 +50 0.01126214 +51 0.006004086 +52 0 +53 -0.005235309 +54 0.002175893 +55 0 +56 -0.01529706 +57 -0.005264333 +58 0 +59 -0.02698666 +60 -0.02513337 + + +Inner cycle number 1: +Max det_pot = 0.005935494 + +Inner cycle number 2: +Max det_pot = 0.001223516 + +Inner cycle number 3: +Max det_pot = 0.001106762 + +Inner cycle number 4: +Max det_pot = 0.001000693 + +Inner cycle number 5: +Max det_pot = 0.0009043909 + +Inner cycle number 6: +Max det_pot = 0.0008170282 + +Inner cycle number 7: +Max det_pot = 0.0007378357 + +Inner cycle number 8: +Max det_pot = 0.0006660991 + +Inner cycle number 9: +Max det_pot = 0.0006011574 + +Inner cycle number 10: +Max det_pot = 0.0005424002 + +Inner cycle number 11: +Max det_pot = 0.0004892661 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002484511 +1 -0.0001858948 +2 -0.0002042691 +3 -0.0001607566 +4 5.731276e-05 +5 0.0001547886 +6 0.0003297163 +7 0.0007559698 +8 0.001008531 +9 0.001368894 +10 0.002159069 +11 0.002695941 +12 0.003383426 +13 0.004614063 +14 0.00547494 +15 0.006522325 +16 0.008213812 +17 0.009296115 +18 0.01052636 +19 0.01248849 +20 0.01320741 +21 0.01380993 +22 0.01507574 +23 0.01357282 +24 0.01121609 +25 0.008914746 +26 0.000609565 +27 -0.01003969 +28 -0.02210169 +29 -0.04667965 +30 -0.07596824 +31 -0.109422 +32 -0.1716393 +33 -0.2414413 +34 -0.3200215 +35 -0.5206393 +36 -0.8667051 +37 -0.6071053 +38 -0.3320247 +39 -0.2459822 +40 -0.1599397 +41 -0.0763397 +42 -0.04819831 +43 -0.02005692 +44 -0.004745003 +45 0.0005616519 +46 0.005868307 +47 0.004392931 +48 0.003213141 +49 0.002033351 +50 -7.559783e-05 +51 -0.001752161 +52 -0.003428724 +53 -0.003561023 +54 -0.00558323 +55 -0.007605437 +56 -0.007462526 +57 -0.01067105 +58 -0.01387957 +59 -0.01349389 +Maximum potential change = 0.000944201 +Maximum charge distribution change = 0.0009467139 + +Current early stop count is: 0 + +Starting outer iteration number: 555 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999453 +2 3.996977 +3 0 +4 3.999897 +5 3.996396 +6 0 +7 4.000426 +8 3.99548 +9 0 +10 4.001812 +11 3.994062 +12 0 +13 4.002458 +14 3.992245 +15 0 +16 4.003241 +17 3.989901 +18 0 +19 4.005077 +20 3.986392 +21 0 +22 4.008533 +23 3.980369 +24 0 +25 4.012686 +26 3.968552 +27 0 +28 4.017199 +29 3.939132 +30 0 +31 4.018371 +32 3.827218 +33 0 +34 4.007327 +35 3.040622 +36 0 +37 33.13928 +38 14.53597 +39 28.74523 +40 0 +41 14.11726 +42 28.5891 +43 0 +44 13.84198 +45 28.45039 +46 0 +47 13.78368 +48 28.41407 +49 0 +50 13.80502 +51 28.41938 +52 0 +53 13.81556 +54 28.42039 +55 0 +56 13.83158 +57 28.43065 +58 0 +59 13.83732 +60 28.44769 + +Charge difference profile (A^-1): +1 -0.0006051217 +2 0.001822008 +3 0 +4 -0.001040368 +5 0.00238898 +6 0 +7 -0.001577963 +8 0.003318148 +9 0 +10 -0.002955161 +11 0.00472301 +12 0 +13 -0.003609401 +14 0.006553657 +15 0 +16 -0.004383656 +17 0.008883515 +18 0 +19 -0.006228632 +20 0.01240657 +21 0 +22 -0.009675544 +23 0.01841634 +24 0 +25 -0.01383811 +26 0.03024676 +27 0 +28 -0.01834189 +29 0.0596529 +30 0 +31 -0.01952223 +32 0.1715802 +33 0 +34 -0.008469608 +35 0.9581633 +36 0 +37 -4.716705 +38 -0.7196661 +39 -0.319844 +40 0 +41 -0.3069148 +42 -0.1665312 +43 0 +44 -0.02567414 +45 -0.02500272 +46 0 +47 0.02666485 +48 0.00849901 +49 0 +50 0.01128481 +51 0.006010851 +52 0 +53 -0.005211729 +54 0.002184686 +55 0 +56 -0.01528023 +57 -0.005256357 +58 0 +59 -0.02697058 +60 -0.02512303 + + +Inner cycle number 1: +Max det_pot = 0.005930766 + +Inner cycle number 2: +Max det_pot = 0.001222182 + +Inner cycle number 3: +Max det_pot = 0.001105549 + +Inner cycle number 4: +Max det_pot = 0.0009995914 + +Inner cycle number 5: +Max det_pot = 0.000903391 + +Inner cycle number 6: +Max det_pot = 0.0008161215 + +Inner cycle number 7: +Max det_pot = 0.0007370141 + +Inner cycle number 8: +Max det_pot = 0.0006653551 + +Inner cycle number 9: +Max det_pot = 0.000600484 + +Inner cycle number 10: +Max det_pot = 0.0005417912 + +Inner cycle number 11: +Max det_pot = 0.0004887155 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002447266 +1 -0.0001818759 +2 -0.0002003555 +3 -0.0001566958 +4 6.203499e-05 +5 0.0001596861 +6 0.0003350508 +7 0.0007623013 +8 0.001015337 +9 0.001376407 +10 0.002167857 +11 0.002705422 +12 0.003393662 +13 0.004625548 +14 0.005486614 +15 0.006533803 +16 0.008225237 +17 0.009305201 +18 0.01053174 +19 0.0124895 +20 0.01319953 +21 0.01379019 +22 0.01504215 +23 0.01351789 +24 0.01113489 +25 0.008804176 +26 0.0004593273 +27 -0.01023566 +28 -0.02234618 +29 -0.04698349 +30 -0.07633634 +31 -0.1098541 +32 -0.172144 +33 -0.2420195 +34 -0.3206663 +35 -0.521359 +36 -0.8675538 +37 -0.6078178 +38 -0.3326391 +39 -0.2464659 +40 -0.1602927 +41 -0.07655958 +42 -0.04835337 +43 -0.02014716 +44 -0.00478204 +45 0.000541972 +46 0.005865984 +47 0.004398255 +48 0.003219939 +49 0.002041623 +50 -7.128809e-05 +51 -0.001749277 +52 -0.003427265 +53 -0.003564194 +54 -0.005588279 +55 -0.007612365 +56 -0.007473167 +57 -0.01068301 +58 -0.01389286 +59 -0.01350944 +Maximum potential change = 0.0009431589 +Maximum charge distribution change = 0.0009511123 + +Current early stop count is: 0 + +Starting outer iteration number: 556 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999456 +2 3.996967 +3 0 +4 3.9999 +5 3.996386 +6 0 +7 4.00043 +8 3.99547 +9 0 +10 4.001817 +11 3.994053 +12 0 +13 4.002464 +14 3.992237 +15 0 +16 4.00325 +17 3.989894 +18 0 +19 4.00509 +20 3.986387 +21 0 +22 4.00855 +23 3.980365 +24 0 +25 4.012705 +26 3.968545 +27 0 +28 4.017214 +29 3.93911 +30 0 +31 4.018376 +32 3.827161 +33 0 +34 4.007319 +35 3.04048 +36 0 +37 33.13857 +38 14.53511 +39 28.74503 +40 0 +41 14.11734 +42 28.58922 +43 0 +44 13.84207 +45 28.45047 +46 0 +47 13.78369 +48 28.41409 +49 0 +50 13.80499 +51 28.41937 +52 0 +53 13.81554 +54 28.42038 +55 0 +56 13.83156 +57 28.43064 +58 0 +59 13.8373 +60 28.44768 + +Charge difference profile (A^-1): +1 -0.0006075129 +2 0.001831638 +3 0 +4 -0.001042956 +5 0.002399329 +6 0 +7 -0.001581145 +8 0.003328416 +9 0 +10 -0.002959465 +11 0.004731794 +12 0 +13 -0.003615691 +14 0.006561638 +15 0 +16 -0.004392993 +17 0.008890582 +18 0 +19 -0.006241985 +20 0.01241163 +21 0 +22 -0.009692876 +23 0.01841972 +24 0 +25 -0.01385706 +26 0.03025412 +27 0 +28 -0.01835717 +29 0.0596753 +30 0 +31 -0.01952731 +32 0.1716373 +33 0 +34 -0.008462168 +35 0.9583047 +36 0 +37 -4.716003 +38 -0.7188065 +39 -0.3196428 +40 0 +41 -0.3069953 +42 -0.1666514 +43 0 +44 -0.02577314 +45 -0.02507796 +46 0 +47 0.02665402 +48 0.008481826 +49 0 +50 0.01130755 +51 0.006017626 +52 0 +53 -0.005188162 +54 0.002193488 +55 0 +56 -0.01526338 +57 -0.005248382 +58 0 +59 -0.0269545 +60 -0.02511269 + + +Inner cycle number 1: +Max det_pot = 0.005926271 + +Inner cycle number 2: +Max det_pot = 0.001220847 + +Inner cycle number 3: +Max det_pot = 0.001104335 + +Inner cycle number 4: +Max det_pot = 0.0009984886 + +Inner cycle number 5: +Max det_pot = 0.0009023901 + +Inner cycle number 6: +Max det_pot = 0.0008152139 + +Inner cycle number 7: +Max det_pot = 0.0007361917 + +Inner cycle number 8: +Max det_pot = 0.0006646104 + +Inner cycle number 9: +Max det_pot = 0.0005998101 + +Inner cycle number 10: +Max det_pot = 0.0005411816 + +Inner cycle number 11: +Max det_pot = 0.0004881644 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002409819 +1 -0.0001778356 +2 -0.0001964256 +3 -0.0001526196 +4 6.677766e-05 +5 0.0001646002 +6 0.0003403997 +7 0.0007686515 +8 0.001022158 +9 0.001383928 +10 0.002176656 +11 0.002714906 +12 0.00340389 +13 0.004637022 +14 0.005498264 +15 0.006545234 +16 0.008236601 +17 0.0093142 +18 0.01053701 +19 0.01249035 +20 0.01319147 +21 0.01377022 +22 0.01500828 +23 0.01346266 +24 0.01105339 +25 0.008693244 +26 0.0003087167 +27 -0.01043191 +28 -0.02259099 +29 -0.04728762 +30 -0.07670449 +31 -0.1102863 +32 -0.1726487 +33 -0.2425973 +34 -0.3213106 +35 -0.5220779 +36 -0.8684016 +37 -0.6085296 +38 -0.3332533 +39 -0.2469495 +40 -0.1606457 +41 -0.07677968 +42 -0.04850863 +43 -0.02023758 +44 -0.004819201 +45 0.0005222006 +46 0.005863602 +47 0.004403556 +48 0.003226725 +49 0.002049895 +50 -6.696878e-05 +51 -0.001746382 +52 -0.003425795 +53 -0.003567354 +54 -0.005593318 +55 -0.007619282 +56 -0.007483798 +57 -0.01069497 +58 -0.01390614 +59 -0.01352497 +Maximum potential change = 0.0009421159 +Maximum charge distribution change = 0.0009552017 + +Current early stop count is: 0 + +Starting outer iteration number: 557 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999458 +2 3.996961 +3 0 +4 3.999903 +5 3.99638 +6 0 +7 4.000433 +8 3.995465 +9 0 +10 4.001821 +11 3.994049 +12 0 +13 4.00247 +14 3.992235 +15 0 +16 4.00326 +17 3.989895 +18 0 +19 4.005104 +20 3.986391 +21 0 +22 4.008567 +23 3.98037 +24 0 +25 4.012725 +26 3.968547 +27 0 +28 4.01723 +29 3.939099 +30 0 +31 4.018381 +32 3.827119 +33 0 +34 4.007312 +35 3.040352 +36 0 +37 33.13787 +38 14.53425 +39 28.74483 +40 0 +41 14.11742 +42 28.58934 +43 0 +44 13.84217 +45 28.45054 +46 0 +47 13.7837 +48 28.41411 +49 0 +50 13.80497 +51 28.41936 +52 0 +53 13.81551 +54 28.42037 +55 0 +56 13.83155 +57 28.43063 +58 0 +59 13.83729 +60 28.44767 + +Charge difference profile (A^-1): +1 -0.0006099509 +2 0.001838065 +3 0 +4 -0.001045613 +5 0.002405238 +6 0 +7 -0.001584417 +8 0.003333127 +9 0 +10 -0.00296384 +11 0.004735532 +12 0 +13 -0.003622068 +14 0.006563975 +15 0 +16 -0.004402462 +17 0.008890357 +18 0 +19 -0.006255481 +20 0.01240792 +21 0 +22 -0.009710322 +23 0.01841492 +24 0 +25 -0.01387613 +26 0.03025122 +27 0 +28 -0.01837269 +29 0.05968545 +30 0 +31 -0.01953269 +32 0.1716799 +33 0 +34 -0.008454977 +35 0.9584333 +36 0 +37 -4.715297 +38 -0.7179439 +39 -0.3194407 +40 0 +41 -0.3070746 +42 -0.166771 +43 0 +44 -0.02587195 +45 -0.02515313 +46 0 +47 0.02664317 +48 0.008464647 +49 0 +50 0.0113305 +51 0.0060245 +52 0 +53 -0.005164602 +54 0.00220227 +55 0 +56 -0.01524664 +57 -0.005240483 +58 0 +59 -0.02693847 +60 -0.02510237 + + +Inner cycle number 1: +Max det_pot = 0.005922025 + +Inner cycle number 2: +Max det_pot = 0.001219511 + +Inner cycle number 3: +Max det_pot = 0.001103121 + +Inner cycle number 4: +Max det_pot = 0.0009973855 + +Inner cycle number 5: +Max det_pot = 0.0009013891 + +Inner cycle number 6: +Max det_pot = 0.0008143061 + +Inner cycle number 7: +Max det_pot = 0.0007353691 + +Inner cycle number 8: +Max det_pot = 0.0006638656 + +Inner cycle number 9: +Max det_pot = 0.000599136 + +Inner cycle number 10: +Max det_pot = 0.0005405719 + +Inner cycle number 11: +Max det_pot = 0.0004876132 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002372191 +1 -0.0001737862 +2 -0.0001924805 +3 -0.0001485296 +4 7.152401e-05 +5 0.0001695293 +6 0.0003457611 +7 0.0007749992 +8 0.00102899 +9 0.001391455 +10 0.002185446 +11 0.002724391 +12 0.003414108 +13 0.004648464 +14 0.005509885 +15 0.006556614 +16 0.008247877 +17 0.009323109 +18 0.01054215 +19 0.01249101 +20 0.01318321 +21 0.01375002 +22 0.01497412 +23 0.01340711 +24 0.01097158 +25 0.008581913 +26 0.0001577347 +27 -0.01062844 +28 -0.02283617 +29 -0.04759203 +30 -0.07707272 +31 -0.1107187 +32 -0.1731534 +33 -0.2431747 +34 -0.3219544 +35 -0.5227963 +36 -0.8692485 +37 -0.6092407 +38 -0.3338673 +39 -0.2474331 +40 -0.1609988 +41 -0.07700001 +42 -0.04866408 +43 -0.02032816 +44 -0.004856486 +45 0.0005023377 +46 0.005861162 +47 0.004408833 +48 0.0032335 +49 0.002058167 +50 -6.263988e-05 +51 -0.001743477 +52 -0.003424313 +53 -0.003570502 +54 -0.005598346 +55 -0.00762619 +56 -0.007494419 +57 -0.01070691 +58 -0.0139194 +59 -0.01354048 +Maximum potential change = 0.0009410726 +Maximum charge distribution change = 0.0009584351 + +Current early stop count is: 0 + +Starting outer iteration number: 558 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999461 +2 3.99696 +3 0 +4 3.999906 +5 3.996382 +6 0 +7 4.000436 +8 3.995472 +9 0 +10 4.001826 +11 3.994055 +12 0 +13 4.002477 +14 3.992243 +15 0 +16 4.003269 +17 3.989909 +18 0 +19 4.005118 +20 3.986412 +21 0 +22 4.008585 +23 3.980391 +24 0 +25 4.012744 +26 3.968572 +27 0 +28 4.017246 +29 3.939115 +30 0 +31 4.018387 +32 3.827107 +33 0 +34 4.007305 +35 3.040249 +36 0 +37 33.13716 +38 14.53338 +39 28.74463 +40 0 +41 14.1175 +42 28.58946 +43 0 +44 13.84227 +45 28.45062 +46 0 +47 13.78372 +48 28.41412 +49 0 +50 13.80495 +51 28.41936 +52 0 +53 13.81549 +54 28.42036 +55 0 +56 13.83153 +57 28.43062 +58 0 +59 13.83727 +60 28.44766 + +Charge difference profile (A^-1): +1 -0.0006125278 +2 0.001838662 +3 0 +4 -0.001048456 +5 0.002402767 +6 0 +7 -0.001587925 +8 0.00332704 +9 0 +10 -0.002968409 +11 0.004729467 +12 0 +13 -0.003628666 +14 0.006555302 +15 0 +16 -0.004412251 +17 0.008875701 +18 0 +19 -0.006269325 +20 0.01238648 +21 0 +22 -0.009728071 +23 0.01839345 +24 0 +25 -0.01389553 +26 0.03022697 +27 0 +28 -0.01838877 +29 0.05967005 +30 0 +31 -0.01953875 +32 0.171692 +33 0 +34 -0.008448317 +35 0.9585358 +36 0 +37 -4.71459 +38 -0.7170804 +39 -0.3192386 +40 0 +41 -0.3071526 +42 -0.1668902 +43 0 +44 -0.02597108 +45 -0.02522853 +46 0 +47 0.02663205 +48 0.008447584 +49 0 +50 0.01135455 +51 0.00603201 +52 0 +53 -0.005140606 +54 0.002211219 +55 0 +56 -0.01522906 +57 -0.005232127 +58 0 +59 -0.02692238 +60 -0.0250922 + + +Inner cycle number 1: +Max det_pot = 0.005918094 + +Inner cycle number 2: +Max det_pot = 0.001218177 + +Inner cycle number 3: +Max det_pot = 0.001101908 + +Inner cycle number 4: +Max det_pot = 0.0009962839 + +Inner cycle number 5: +Max det_pot = 0.0009003894 + +Inner cycle number 6: +Max det_pot = 0.0008133996 + +Inner cycle number 7: +Max det_pot = 0.0007345477 + +Inner cycle number 8: +Max det_pot = 0.0006631218 + +Inner cycle number 9: +Max det_pot = 0.0005984628 + +Inner cycle number 10: +Max det_pot = 0.000539963 + +Inner cycle number 11: +Max det_pot = 0.0004870627 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002334431 +1 -0.0001697487 +2 -0.0001885225 +3 -0.0001444298 +4 7.624371e-05 +5 0.0001744697 +6 0.0003511296 +7 0.0007813056 +8 0.001035831 +9 0.001398985 +10 0.002194192 +11 0.002733873 +12 0.003424311 +13 0.004659834 +14 0.005521473 +15 0.006567937 +16 0.008259011 +17 0.00933192 +18 0.01054716 +19 0.01249143 +20 0.01317475 +21 0.01372959 +22 0.01493959 +23 0.01335125 +24 0.01088943 +25 0.008470107 +26 6.376711e-06 +27 -0.01082529 +28 -0.02308181 +29 -0.04789673 +30 -0.07744104 +31 -0.1111513 +32 -0.1736581 +33 -0.2437517 +34 -0.322598 +35 -0.5235141 +36 -0.8700944 +37 -0.609951 +38 -0.3344811 +39 -0.2479166 +40 -0.161352 +41 -0.07722056 +42 -0.04881973 +43 -0.02041891 +44 -0.004893896 +45 0.000482383 +46 0.005858662 +47 0.004414086 +48 0.003240263 +49 0.00206644 +50 -5.8301e-05 +51 -0.00174056 +52 -0.00342282 +53 -0.00357364 +54 -0.005603363 +55 -0.007633086 +56 -0.00750503 +57 -0.01071884 +58 -0.01393265 +59 -0.01355597 +Maximum potential change = 0.0009400307 +Maximum charge distribution change = 0.0009593982 + +Current early stop count is: 0 + +Starting outer iteration number: 559 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999463 +2 3.996948 +3 0 +4 3.999908 +5 3.996367 +6 0 +7 4.000439 +8 3.995455 +9 0 +10 4.00183 +11 3.99404 +12 0 +13 4.002483 +14 3.992228 +15 0 +16 4.003279 +17 3.989892 +18 0 +19 4.005131 +20 3.986394 +21 0 +22 4.008602 +23 3.980375 +24 0 +25 4.012763 +26 3.968546 +27 0 +28 4.017261 +29 3.939071 +30 0 +31 4.018392 +32 3.827022 +33 0 +34 4.007298 +35 3.040086 +36 0 +37 33.13644 +38 14.53251 +39 28.74442 +40 0 +41 14.11758 +42 28.58958 +43 0 +44 13.84237 +45 28.45069 +46 0 +47 13.78373 +48 28.41414 +49 0 +50 13.80492 +51 28.41935 +52 0 +53 13.81546 +54 28.42035 +55 0 +56 13.83151 +57 28.43061 +58 0 +59 13.83725 +60 28.44765 + +Charge difference profile (A^-1): +1 -0.000614965 +2 0.00185052 +3 0 +4 -0.001051068 +5 0.002417498 +6 0 +7 -0.001591097 +8 0.003344055 +9 0 +10 -0.002972748 +11 0.004744389 +12 0 +13 -0.003634976 +14 0.006570323 +15 0 +16 -0.004421524 +17 0.008892649 +18 0 +19 -0.006282583 +20 0.01240502 +21 0 +22 -0.009745304 +23 0.01840987 +24 0 +25 -0.01391432 +26 0.03025274 +27 0 +28 -0.01840371 +29 0.05971417 +30 0 +31 -0.01954351 +32 0.1717763 +33 0 +34 -0.008440772 +35 0.958699 +36 0 +37 -4.713866 +38 -0.7162061 +39 -0.3190321 +40 0 +41 -0.3072289 +42 -0.1670089 +43 0 +44 -0.02607103 +45 -0.02530456 +46 0 +47 0.02662026 +48 0.008430126 +49 0 +50 0.0113766 +51 0.006038406 +52 0 +53 -0.005116686 +54 0.002220489 +55 0 +56 -0.01521013 +57 -0.005223109 +58 0 +59 -0.02690582 +60 -0.02508168 + + +Inner cycle number 1: +Max det_pot = 0.005914088 + +Inner cycle number 2: +Max det_pot = 0.001216832 + +Inner cycle number 3: +Max det_pot = 0.001100685 + +Inner cycle number 4: +Max det_pot = 0.0009951736 + +Inner cycle number 5: +Max det_pot = 0.0008993818 + +Inner cycle number 6: +Max det_pot = 0.000812486 + +Inner cycle number 7: +Max det_pot = 0.0007337199 + +Inner cycle number 8: +Max det_pot = 0.0006623721 + +Inner cycle number 9: +Max det_pot = 0.0005977844 + +Inner cycle number 10: +Max det_pot = 0.0005393494 + +Inner cycle number 11: +Max det_pot = 0.000486508 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002296479 +1 -0.0001656753 +2 -0.0001845487 +3 -0.0001403145 +4 8.100947e-05 +5 0.0001794262 +6 0.0003565132 +7 0.0007876679 +8 0.001042685 +9 0.001406523 +10 0.002202983 +11 0.002743357 +12 0.003434506 +13 0.004671231 +14 0.005533034 +15 0.006579215 +16 0.008270137 +17 0.009340643 +18 0.01055205 +19 0.01249176 +20 0.01316611 +21 0.01370893 +22 0.01490486 +23 0.01329509 +24 0.01080698 +25 0.008358038 +26 -0.000145341 +27 -0.01102242 +28 -0.02332766 +29 -0.0482017 +30 -0.07780944 +31 -0.1115839 +32 -0.1741628 +33 -0.2443283 +34 -0.3232408 +35 -0.5242311 +36 -0.8709394 +37 -0.6106606 +38 -0.3350948 +39 -0.2484 +40 -0.1617053 +41 -0.07744132 +42 -0.04897557 +43 -0.02050982 +44 -0.004931431 +45 0.000462336 +46 0.005856103 +47 0.004419314 +48 0.003247013 +49 0.002074712 +50 -5.395289e-05 +51 -0.001737634 +52 -0.003421315 +53 -0.003576766 +54 -0.005608368 +55 -0.007639969 +56 -0.00751563 +57 -0.01073076 +58 -0.01394589 +59 -0.01357145 +Maximum potential change = 0.0009389807 +Maximum charge distribution change = 0.0009714784 + +Current early stop count is: 0 + +Starting outer iteration number: 560 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999466 +2 3.996938 +3 0 +4 3.999911 +5 3.996355 +6 0 +7 4.000443 +8 3.995441 +9 0 +10 4.001834 +11 3.994029 +12 0 +13 4.00249 +14 3.992217 +15 0 +16 4.003288 +17 3.98988 +18 0 +19 4.005144 +20 3.986381 +21 0 +22 4.00862 +23 3.980364 +24 0 +25 4.012781 +26 3.968528 +27 0 +28 4.017276 +29 3.939035 +30 0 +31 4.018397 +32 3.826949 +33 0 +34 4.00729 +35 3.039932 +36 0 +37 33.13571 +38 14.53163 +39 28.74421 +40 0 +41 14.11765 +42 28.5897 +43 0 +44 13.84247 +45 28.45077 +46 0 +47 13.78374 +48 28.41416 +49 0 +50 13.8049 +51 28.41934 +52 0 +53 13.81544 +54 28.42034 +55 0 +56 13.83149 +57 28.4306 +58 0 +59 13.83724 +60 28.44764 + +Charge difference profile (A^-1): +1 -0.0006173971 +2 0.001860771 +3 0 +4 -0.001053682 +5 0.002429771 +6 0 +7 -0.001594285 +8 0.003357735 +9 0 +10 -0.002977085 +11 0.004756233 +12 0 +13 -0.003641293 +14 0.0065819 +15 0 +16 -0.004430832 +17 0.008905068 +18 0 +19 -0.006295873 +20 0.01241776 +21 0 +22 -0.009762541 +23 0.01842074 +24 0 +25 -0.01393311 +26 0.03027111 +27 0 +28 -0.01841872 +29 0.0597497 +30 0 +31 -0.01954838 +32 0.1718501 +33 0 +34 -0.008433298 +35 0.958853 +36 0 +37 -4.713138 +38 -0.7153279 +39 -0.3188242 +40 0 +41 -0.307304 +42 -0.1671271 +43 0 +44 -0.02617027 +45 -0.02538017 +46 0 +47 0.02660875 +48 0.008412567 +49 0 +50 0.01139807 +51 0.006044437 +52 0 +53 -0.005093258 +54 0.00222946 +55 0 +56 -0.01519277 +57 -0.005214959 +58 0 +59 -0.02688955 +60 -0.0250711 + + +Inner cycle number 1: +Max det_pot = 0.005910182 + +Inner cycle number 2: +Max det_pot = 0.001215487 + +Inner cycle number 3: +Max det_pot = 0.001099462 + +Inner cycle number 4: +Max det_pot = 0.0009940623 + +Inner cycle number 5: +Max det_pot = 0.0008983733 + +Inner cycle number 6: +Max det_pot = 0.0008115716 + +Inner cycle number 7: +Max det_pot = 0.0007328913 + +Inner cycle number 8: +Max det_pot = 0.0006616218 + +Inner cycle number 9: +Max det_pot = 0.0005971054 + +Inner cycle number 10: +Max det_pot = 0.0005387353 + +Inner cycle number 11: +Max det_pot = 0.0004859528 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002258339 +1 -0.0001615777 +2 -0.0001805589 +3 -0.0001361836 +4 8.580311e-05 +5 0.0001843985 +6 0.0003619119 +7 0.0007940616 +8 0.001049552 +9 0.00141407 +10 0.002211795 +11 0.002752844 +12 0.003444693 +13 0.004682631 +14 0.005544567 +15 0.006590445 +16 0.008281221 +17 0.009349277 +18 0.01055681 +19 0.01249197 +20 0.01315727 +21 0.01368804 +22 0.01486989 +23 0.01323863 +24 0.01072422 +25 0.008245653 +26 -0.0002974144 +27 -0.01121984 +28 -0.02357376 +29 -0.04850693 +30 -0.07817792 +31 -0.1120165 +32 -0.1746675 +33 -0.2449046 +34 -0.3238832 +35 -0.5249475 +36 -0.8717834 +37 -0.6113695 +38 -0.3357082 +39 -0.2488834 +40 -0.1620587 +41 -0.07766231 +42 -0.04913161 +43 -0.0206009 +44 -0.00496909 +45 0.000442197 +46 0.005853484 +47 0.004424519 +48 0.00325375 +49 0.002082982 +50 -4.959574e-05 +51 -0.001734697 +52 -0.003419799 +53 -0.00357988 +54 -0.005613361 +55 -0.007646842 +56 -0.00752622 +57 -0.01074266 +58 -0.01395911 +59 -0.01358692 +Maximum potential change = 0.0009379297 +Maximum charge distribution change = 0.0009757862 + +Current early stop count is: 0 + +Starting outer iteration number: 561 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999468 +2 3.996928 +3 0 +4 3.999913 +5 3.996344 +6 0 +7 4.000446 +8 3.995429 +9 0 +10 4.001839 +11 3.994018 +12 0 +13 4.002496 +14 3.992207 +15 0 +16 4.003297 +17 3.98987 +18 0 +19 4.005158 +20 3.986372 +21 0 +22 4.008637 +23 3.980357 +24 0 +25 4.0128 +26 3.968514 +27 0 +28 4.017291 +29 3.939005 +30 0 +31 4.018402 +32 3.826882 +33 0 +34 4.007283 +35 3.039784 +36 0 +37 33.13497 +38 14.53075 +39 28.744 +40 0 +41 14.11773 +42 28.58981 +43 0 +44 13.84257 +45 28.45084 +46 0 +47 13.78375 +48 28.41418 +49 0 +50 13.80488 +51 28.41934 +52 0 +53 13.81542 +54 28.42033 +55 0 +56 13.83148 +57 28.4306 +58 0 +59 13.83722 +60 28.44763 + +Charge difference profile (A^-1): +1 -0.0006198313 +2 0.001870651 +3 0 +4 -0.001056299 +5 0.002441138 +6 0 +7 -0.001597484 +8 0.003369854 +9 0 +10 -0.002981422 +11 0.004766602 +12 0 +13 -0.003647611 +14 0.006591805 +15 0 +16 -0.004440158 +17 0.008915152 +18 0 +19 -0.006309174 +20 0.0124271 +21 0 +22 -0.009779768 +23 0.01842827 +24 0 +25 -0.01395188 +26 0.03028457 +27 0 +28 -0.01843376 +29 0.05977964 +30 0 +31 -0.01955332 +32 0.1719167 +33 0 +34 -0.008425857 +35 0.9590009 +36 0 +37 -4.712405 +38 -0.7144461 +39 -0.318615 +40 0 +41 -0.3073778 +42 -0.1672447 +43 0 +44 -0.02626936 +45 -0.02545571 +46 0 +47 0.02659723 +48 0.008394959 +49 0 +50 0.0114195 +51 0.006050467 +52 0 +53 -0.005069898 +54 0.002238346 +55 0 +56 -0.01517584 +57 -0.005207038 +58 0 +59 -0.02687341 +60 -0.02506055 + + +Inner cycle number 1: +Max det_pot = 0.005906371 + +Inner cycle number 2: +Max det_pot = 0.001214139 + +Inner cycle number 3: +Max det_pot = 0.001098237 + +Inner cycle number 4: +Max det_pot = 0.0009929499 + +Inner cycle number 5: +Max det_pot = 0.0008973638 + +Inner cycle number 6: +Max det_pot = 0.0008106561 + +Inner cycle number 7: +Max det_pot = 0.0007320618 + +Inner cycle number 8: +Max det_pot = 0.0006608707 + +Inner cycle number 9: +Max det_pot = 0.0005964257 + +Inner cycle number 10: +Max det_pot = 0.0005381205 + +Inner cycle number 11: +Max det_pot = 0.000485397 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002220007 +1 -0.0001574572 +2 -0.0001765529 +3 -0.0001320369 +4 9.062131e-05 +5 0.0001893872 +6 0.0003673258 +7 0.0008004807 +8 0.001056433 +9 0.001421627 +10 0.002220623 +11 0.002762332 +12 0.003454874 +13 0.004694025 +14 0.005556073 +15 0.00660163 +16 0.008292253 +17 0.009357822 +18 0.01056146 +19 0.01249205 +20 0.01314825 +21 0.01366694 +22 0.01483466 +23 0.01318186 +24 0.01064114 +25 0.008132935 +26 -0.0004498397 +27 -0.01141756 +28 -0.02382016 +29 -0.04881241 +30 -0.07854651 +31 -0.1124491 +32 -0.1751721 +33 -0.2454805 +34 -0.3245249 +35 -0.5256631 +36 -0.8726265 +37 -0.6120776 +38 -0.3363214 +39 -0.2493668 +40 -0.1624121 +41 -0.07788352 +42 -0.04928784 +43 -0.02069215 +44 -0.005006874 +45 0.000421966 +46 0.005850806 +47 0.004429699 +48 0.003260474 +49 0.00209125 +50 -4.522953e-05 +51 -0.00173175 +52 -0.003418271 +53 -0.003582984 +54 -0.005618344 +55 -0.007653705 +56 -0.007536801 +57 -0.01075456 +58 -0.01397231 +59 -0.01360237 +Maximum potential change = 0.0009368775 +Maximum charge distribution change = 0.0009797966 + +Current early stop count is: 0 + +Starting outer iteration number: 562 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999471 +2 3.996916 +3 0 +4 3.999916 +5 3.99633 +6 0 +7 4.000449 +8 3.995414 +9 0 +10 4.001843 +11 3.994006 +12 0 +13 4.002502 +14 3.992194 +15 0 +16 4.003307 +17 3.989856 +18 0 +19 4.005171 +20 3.986359 +21 0 +22 4.008654 +23 3.980346 +24 0 +25 4.012819 +26 3.968497 +27 0 +28 4.017306 +29 3.938971 +30 0 +31 4.018406 +32 3.826811 +33 0 +34 4.007275 +35 3.039632 +36 0 +37 33.13424 +38 14.52986 +39 28.74379 +40 0 +41 14.1178 +42 28.58993 +43 0 +44 13.84267 +45 28.45092 +46 0 +47 13.78376 +48 28.41419 +49 0 +50 13.80486 +51 28.41933 +52 0 +53 13.81539 +54 28.42032 +55 0 +56 13.83146 +57 28.43059 +58 0 +59 13.8372 +60 28.44762 + +Charge difference profile (A^-1): +1 -0.0006222145 +2 0.001882446 +3 0 +4 -0.001058848 +5 0.002454862 +6 0 +7 -0.001600606 +8 0.00338458 +9 0 +10 -0.002985688 +11 0.004779273 +12 0 +13 -0.003653852 +14 0.006604285 +15 0 +16 -0.004449388 +17 0.008928448 +18 0 +19 -0.006322359 +20 0.01243984 +21 0 +22 -0.009796872 +23 0.01843885 +24 0 +25 -0.0139705 +26 0.03030124 +27 0 +28 -0.01844863 +29 0.05981371 +30 0 +31 -0.01955809 +32 0.1719876 +33 0 +34 -0.008418268 +35 0.9591524 +36 0 +37 -4.711665 +38 -0.7135595 +39 -0.3184041 +40 0 +41 -0.3074502 +42 -0.1673618 +43 0 +44 -0.02636827 +45 -0.02553119 +46 0 +47 0.0265857 +48 0.008377279 +49 0 +50 0.01144078 +51 0.006056449 +52 0 +53 -0.005046589 +54 0.002247162 +55 0 +56 -0.01515918 +57 -0.005199251 +58 0 +59 -0.02685734 +60 -0.02505005 + + +Inner cycle number 1: +Max det_pot = 0.005902606 + +Inner cycle number 2: +Max det_pot = 0.001212789 + +Inner cycle number 3: +Max det_pot = 0.00109701 + +Inner cycle number 4: +Max det_pot = 0.000991835 + +Inner cycle number 5: +Max det_pot = 0.0008963521 + +Inner cycle number 6: +Max det_pot = 0.0008097388 + +Inner cycle number 7: +Max det_pot = 0.0007312306 + +Inner cycle number 8: +Max det_pot = 0.0006601181 + +Inner cycle number 9: +Max det_pot = 0.0005957446 + +Inner cycle number 10: +Max det_pot = 0.0005375044 + +Inner cycle number 11: +Max det_pot = 0.00048484 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002181465 +1 -0.0001533065 +2 -0.0001725295 +3 -0.0001278726 +4 9.547309e-05 +5 0.0001943934 +6 0.000372757 +7 0.0008069354 +8 0.001063329 +9 0.001429195 +10 0.002229476 +11 0.002771823 +12 0.003465049 +13 0.004705425 +14 0.005567553 +15 0.00661277 +16 0.008303248 +17 0.009366279 +18 0.01056599 +19 0.012492 +20 0.01313904 +21 0.0136456 +22 0.0147992 +23 0.0131248 +24 0.01055775 +25 0.008019899 +26 -0.0006026118 +27 -0.01161558 +28 -0.02406681 +29 -0.04911814 +30 -0.07891519 +31 -0.1128818 +32 -0.1756766 +33 -0.246056 +34 -0.3251662 +35 -0.5263781 +36 -0.8734687 +37 -0.6127849 +38 -0.3369345 +39 -0.24985 +40 -0.1627656 +41 -0.07810495 +42 -0.04944426 +43 -0.02078356 +44 -0.005044783 +45 0.000401643 +46 0.005848069 +47 0.004434855 +48 0.003267186 +49 0.002099516 +50 -4.085434e-05 +51 -0.001728794 +52 -0.003416733 +53 -0.003586076 +54 -0.005623317 +55 -0.007660557 +56 -0.007547372 +57 -0.01076644 +58 -0.01398551 +59 -0.0136178 +Maximum potential change = 0.0009358232 +Maximum charge distribution change = 0.0009850284 + +Current early stop count is: 0 + +Starting outer iteration number: 563 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999473 +2 3.996902 +3 0 +4 3.999918 +5 3.996314 +6 0 +7 4.000452 +8 3.995397 +9 0 +10 4.001847 +11 3.99399 +12 0 +13 4.002508 +14 3.992179 +15 0 +16 4.003316 +17 3.98984 +18 0 +19 4.005184 +20 3.986342 +21 0 +22 4.008671 +23 3.980332 +24 0 +25 4.012837 +26 3.968477 +27 0 +28 4.01732 +29 3.938932 +30 0 +31 4.018411 +32 3.826734 +33 0 +34 4.007268 +35 3.039476 +36 0 +37 33.13349 +38 14.52897 +39 28.74358 +40 0 +41 14.11787 +42 28.59005 +43 0 +44 13.84277 +45 28.451 +46 0 +47 13.78377 +48 28.41421 +49 0 +50 13.80484 +51 28.41933 +52 0 +53 13.81537 +54 28.42031 +55 0 +56 13.83144 +57 28.43058 +58 0 +59 13.83719 +60 28.44761 + +Charge difference profile (A^-1): +1 -0.0006245295 +2 0.001896141 +3 0 +4 -0.001061312 +5 0.002471017 +6 0 +7 -0.001603632 +8 0.00340211 +9 0 +10 -0.002989864 +11 0.004794437 +12 0 +13 -0.003659994 +14 0.006619556 +15 0 +16 -0.004458495 +17 0.008945291 +18 0 +19 -0.006335403 +20 0.0124565 +21 0 +22 -0.009813829 +23 0.01845299 +24 0 +25 -0.01398894 +26 0.03032197 +27 0 +28 -0.01846329 +29 0.05985288 +30 0 +31 -0.01956263 +32 0.1720642 +33 0 +34 -0.008410496 +35 0.9593087 +36 0 +37 -4.710919 +38 -0.7126681 +39 -0.3181914 +40 0 +41 -0.3075212 +42 -0.1674784 +43 0 +44 -0.0264669 +45 -0.02560654 +46 0 +47 0.02657421 +48 0.00835955 +49 0 +50 0.01146201 +51 0.006062434 +52 0 +53 -0.00502332 +54 0.002255906 +55 0 +56 -0.01514277 +57 -0.005191562 +58 0 +59 -0.02684135 +60 -0.0250396 + + +Inner cycle number 1: +Max det_pot = 0.005898866 + +Inner cycle number 2: +Max det_pot = 0.001211436 + +Inner cycle number 3: +Max det_pot = 0.001095779 + +Inner cycle number 4: +Max det_pot = 0.0009907176 + +Inner cycle number 5: +Max det_pot = 0.0008953381 + +Inner cycle number 6: +Max det_pot = 0.0008088193 + +Inner cycle number 7: +Max det_pot = 0.0007303975 + +Inner cycle number 8: +Max det_pot = 0.0006593637 + +Inner cycle number 9: +Max det_pot = 0.0005950619 + +Inner cycle number 10: +Max det_pot = 0.0005368869 + +Inner cycle number 11: +Max det_pot = 0.0004842818 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002142691 +1 -0.0001491195 +2 -0.0001684874 +3 -0.0001236889 +4 0.0001003661 +5 0.0001994189 +6 0.0003782077 +7 0.0008134345 +8 0.001070242 +9 0.001436776 +10 0.002238362 +11 0.00278132 +12 0.003475222 +13 0.004716839 +14 0.005579009 +15 0.00662387 +16 0.008314214 +17 0.009374651 +18 0.0105704 +19 0.01249183 +20 0.01312965 +21 0.01362405 +22 0.0147635 +23 0.01306744 +24 0.01047406 +25 0.007906559 +26 -0.0007557255 +27 -0.01181389 +28 -0.02431372 +29 -0.0494241 +30 -0.07928397 +31 -0.1133144 +32 -0.176181 +33 -0.2466312 +34 -0.3258068 +35 -0.5270923 +36 -0.8743098 +37 -0.6134916 +38 -0.3375473 +39 -0.2503332 +40 -0.1631191 +41 -0.0783266 +42 -0.04960087 +43 -0.02087514 +44 -0.005082816 +45 0.0003812281 +46 0.005845272 +47 0.004439986 +48 0.003273883 +49 0.002107781 +50 -3.647016e-05 +51 -0.001725827 +52 -0.003415184 +53 -0.003589157 +54 -0.005628279 +55 -0.0076674 +56 -0.007557932 +57 -0.01077831 +58 -0.01399869 +59 -0.01363321 +Maximum potential change = 0.0009347664 +Maximum charge distribution change = 0.0009905132 + +Current early stop count is: 0 + +Starting outer iteration number: 564 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999475 +2 3.996888 +3 0 +4 3.999921 +5 3.996297 +6 0 +7 4.000455 +8 3.995378 +9 0 +10 4.001851 +11 3.993974 +12 0 +13 4.002514 +14 3.992163 +15 0 +16 4.003325 +17 3.989821 +18 0 +19 4.005197 +20 3.986324 +21 0 +22 4.008688 +23 3.980316 +24 0 +25 4.012856 +26 3.968454 +27 0 +28 4.017335 +29 3.938891 +30 0 +31 4.018415 +32 3.826655 +33 0 +34 4.00726 +35 3.039318 +36 0 +37 33.13274 +38 14.52807 +39 28.74337 +40 0 +41 14.11794 +42 28.59016 +43 0 +44 13.84287 +45 28.45107 +46 0 +47 13.78378 +48 28.41423 +49 0 +50 13.80482 +51 28.41932 +52 0 +53 13.81535 +54 28.42031 +55 0 +56 13.83143 +57 28.43057 +58 0 +59 13.83717 +60 28.4476 + +Charge difference profile (A^-1): +1 -0.0006267917 +2 0.001910565 +3 0 +4 -0.001063711 +5 0.002488126 +6 0 +7 -0.001606587 +8 0.003420755 +9 0 +10 -0.002993973 +11 0.004810583 +12 0 +13 -0.003666065 +14 0.006635936 +15 0 +16 -0.004467519 +17 0.008963567 +18 0 +19 -0.006348349 +20 0.01247476 +21 0 +22 -0.009830675 +23 0.01846861 +24 0 +25 -0.01400724 +26 0.03034441 +27 0 +28 -0.0184778 +29 0.05989421 +30 0 +31 -0.01956702 +32 0.1721432 +33 0 +34 -0.008402594 +35 0.9594669 +36 0 +37 -4.710166 +38 -0.7117719 +39 -0.3179769 +40 0 +41 -0.3075908 +42 -0.1675944 +43 0 +44 -0.0265652 +45 -0.02568174 +46 0 +47 0.02656277 +48 0.008341799 +49 0 +50 0.01148334 +51 0.006068489 +52 0 +53 -0.005000063 +54 0.002264594 +55 0 +56 -0.01512648 +57 -0.005183913 +58 0 +59 -0.0268254 +60 -0.02502921 + + +Inner cycle number 1: +Max det_pot = 0.005895145 + +Inner cycle number 2: +Max det_pot = 0.00121008 + +Inner cycle number 3: +Max det_pot = 0.001094547 + +Inner cycle number 4: +Max det_pot = 0.0009895979 + +Inner cycle number 5: +Max det_pot = 0.000894322 + +Inner cycle number 6: +Max det_pot = 0.000807898 + +Inner cycle number 7: +Max det_pot = 0.0007295627 + +Inner cycle number 8: +Max det_pot = 0.0006586078 + +Inner cycle number 9: +Max det_pot = 0.0005943779 + +Inner cycle number 10: +Max det_pot = 0.0005362682 + +Inner cycle number 11: +Max det_pot = 0.0004837225 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002103667 +1 -0.000144895 +2 -0.0001644253 +3 -0.000119484 +4 0.0001053016 +5 0.0002044651 +6 0.0003836797 +7 0.0008199794 +8 0.001077173 +9 0.001444372 +10 0.002247283 +11 0.002790822 +12 0.003485393 +13 0.004728269 +14 0.005590441 +15 0.006634931 +16 0.008325155 +17 0.00938294 +18 0.0105747 +19 0.01249156 +20 0.01312007 +21 0.01360228 +22 0.01472758 +23 0.01300979 +24 0.01039005 +25 0.007792919 +26 -0.0009091758 +27 -0.01201249 +28 -0.02456086 +29 -0.0497303 +30 -0.07965284 +31 -0.1137471 +32 -0.1766854 +33 -0.247206 +34 -0.3264469 +35 -0.5278059 +36 -0.8751501 +37 -0.6141974 +38 -0.33816 +39 -0.2508163 +40 -0.1634727 +41 -0.07854846 +42 -0.04975767 +43 -0.02096689 +44 -0.005120974 +45 0.0003607213 +46 0.005842416 +47 0.004445093 +48 0.003280568 +49 0.002116043 +50 -3.207699e-05 +51 -0.00172285 +52 -0.003413624 +53 -0.003592227 +54 -0.00563323 +55 -0.007674233 +56 -0.007568484 +57 -0.01079017 +58 -0.01401186 +59 -0.01364861 +Maximum potential change = 0.0009337075 +Maximum charge distribution change = 0.0009957584 + +Current early stop count is: 0 + +Starting outer iteration number: 565 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999477 +2 3.996874 +3 0 +4 3.999923 +5 3.99628 +6 0 +7 4.000458 +8 3.99536 +9 0 +10 4.001855 +11 3.993959 +12 0 +13 4.00252 +14 3.992147 +15 0 +16 4.003334 +17 3.989804 +18 0 +19 4.00521 +20 3.986306 +21 0 +22 4.008705 +23 3.980301 +24 0 +25 4.012874 +26 3.968433 +27 0 +28 4.017349 +29 3.93885 +30 0 +31 4.01842 +32 3.826578 +33 0 +34 4.007252 +35 3.039161 +36 0 +37 33.13198 +38 14.52717 +39 28.74315 +40 0 +41 14.11801 +42 28.59028 +43 0 +44 13.84296 +45 28.45115 +46 0 +47 13.7838 +48 28.41425 +49 0 +50 13.8048 +51 28.41931 +52 0 +53 13.81532 +54 28.4203 +55 0 +56 13.83141 +57 28.43057 +58 0 +59 13.83716 +60 28.44759 + +Charge difference profile (A^-1): +1 -0.0006290293 +2 0.001924526 +3 0 +4 -0.001066082 +5 0.002504667 +6 0 +7 -0.001609516 +8 0.003438755 +9 0 +10 -0.002998052 +11 0.004826135 +12 0 +13 -0.003672107 +14 0.006651666 +15 0 +16 -0.004476514 +17 0.008981059 +18 0 +19 -0.006361256 +20 0.01249217 +21 0 +22 -0.009847464 +23 0.01848345 +24 0 +25 -0.01402548 +26 0.03036598 +27 0 +28 -0.01849222 +29 0.0599345 +30 0 +31 -0.01957134 +32 0.172221 +33 0 +34 -0.008394634 +35 0.9596237 +36 0 +37 -4.709408 +38 -0.7108713 +39 -0.3177609 +40 0 +41 -0.307659 +42 -0.1677099 +43 0 +44 -0.02666321 +45 -0.02575683 +46 0 +47 0.02655136 +48 0.008324038 +49 0 +50 0.01150485 +51 0.006074644 +52 0 +53 -0.004976796 +54 0.00227325 +55 0 +56 -0.01511023 +57 -0.005176256 +58 0 +59 -0.02680947 +60 -0.02501888 + + +Inner cycle number 1: +Max det_pot = 0.005891452 + +Inner cycle number 2: +Max det_pot = 0.001208721 + +Inner cycle number 3: +Max det_pot = 0.001093312 + +Inner cycle number 4: +Max det_pot = 0.0009884762 + +Inner cycle number 5: +Max det_pot = 0.0008933041 + +Inner cycle number 6: +Max det_pot = 0.0008069751 + +Inner cycle number 7: +Max det_pot = 0.0007287265 + +Inner cycle number 8: +Max det_pot = 0.0006578506 + +Inner cycle number 9: +Max det_pot = 0.0005936926 + +Inner cycle number 10: +Max det_pot = 0.0005356485 + +Inner cycle number 11: +Max det_pot = 0.0004831622 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002064385 +1 -0.000140636 +2 -0.0001603426 +3 -0.0001152573 +4 0.0001102759 +5 0.000209533 +6 0.000389174 +7 0.0008265658 +8 0.001084124 +9 0.001451984 +10 0.002256233 +11 0.002800332 +12 0.003495565 +13 0.004739709 +14 0.005601852 +15 0.006645954 +16 0.008336064 +17 0.009391146 +18 0.01057889 +19 0.01249117 +20 0.01311032 +21 0.0135803 +22 0.01469142 +23 0.01295185 +24 0.01030575 +25 0.007678973 +26 -0.001062959 +27 -0.01221139 +28 -0.02480825 +29 -0.05003671 +30 -0.08002181 +31 -0.1141798 +32 -0.1771897 +33 -0.2477805 +34 -0.3270864 +35 -0.5285187 +36 -0.8759893 +37 -0.6149025 +38 -0.3387724 +39 -0.2512994 +40 -0.1638264 +41 -0.07877054 +42 -0.04991467 +43 -0.0210588 +44 -0.005159256 +45 0.0003401227 +46 0.005839501 +47 0.004450175 +48 0.003287239 +49 0.002124304 +50 -2.767479e-05 +51 -0.001719864 +52 -0.003412053 +53 -0.003595286 +54 -0.005638171 +55 -0.007681057 +56 -0.007579025 +57 -0.01080202 +58 -0.01402501 +59 -0.01366399 +Maximum potential change = 0.0009326467 +Maximum charge distribution change = 0.001000687 + +Current early stop count is: 0 + +Starting outer iteration number: 566 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99948 +2 3.996861 +3 0 +4 3.999926 +5 3.996265 +6 0 +7 4.000461 +8 3.995344 +9 0 +10 4.001859 +11 3.993945 +12 0 +13 4.002527 +14 3.992133 +15 0 +16 4.003343 +17 3.989788 +18 0 +19 4.005223 +20 3.986291 +21 0 +22 4.008721 +23 3.980289 +24 0 +25 4.012892 +26 3.968413 +27 0 +28 4.017364 +29 3.938813 +30 0 +31 4.018424 +32 3.826503 +33 0 +34 4.007244 +35 3.039007 +36 0 +37 33.13121 +38 14.52627 +39 28.74293 +40 0 +41 14.11807 +42 28.59039 +43 0 +44 13.84306 +45 28.45122 +46 0 +47 13.78381 +48 28.41426 +49 0 +50 13.80477 +51 28.41931 +52 0 +53 13.8153 +54 28.42029 +55 0 +56 13.8314 +57 28.43056 +58 0 +59 13.83714 +60 28.44758 + +Charge difference profile (A^-1): +1 -0.000631266 +2 0.001937324 +3 0 +4 -0.001068455 +5 0.002519743 +6 0 +7 -0.00161245 +8 0.003455068 +9 0 +10 -0.003002131 +11 0.004840158 +12 0 +13 -0.003678154 +14 0.006665704 +15 0 +16 -0.00448552 +17 0.008996455 +18 0 +19 -0.00637417 +20 0.01250725 +21 0 +22 -0.009864237 +23 0.01849616 +24 0 +25 -0.01404368 +26 0.03038513 +27 0 +28 -0.01850663 +29 0.05997187 +30 0 +31 -0.01957565 +32 0.1722956 +33 0 +34 -0.00838667 +35 0.9597774 +36 0 +37 -4.708643 +38 -0.7099664 +39 -0.3175434 +40 0 +41 -0.3077259 +42 -0.1678248 +43 0 +44 -0.02676098 +45 -0.02583183 +46 0 +47 0.02653994 +48 0.008306269 +49 0 +50 0.01152653 +51 0.006080895 +52 0 +53 -0.004953503 +54 0.002281896 +55 0 +56 -0.01509394 +57 -0.005168567 +58 0 +59 -0.02679357 +60 -0.0250086 + + +Inner cycle number 1: +Max det_pot = 0.005887795 + +Inner cycle number 2: +Max det_pot = 0.001207361 + +Inner cycle number 3: +Max det_pot = 0.001092075 + +Inner cycle number 4: +Max det_pot = 0.0009873527 + +Inner cycle number 5: +Max det_pot = 0.0008922847 + +Inner cycle number 6: +Max det_pot = 0.0008060507 + +Inner cycle number 7: +Max det_pot = 0.000727889 + +Inner cycle number 8: +Max det_pot = 0.0006570923 + +Inner cycle number 9: +Max det_pot = 0.0005930064 + +Inner cycle number 10: +Max det_pot = 0.0005350277 + +Inner cycle number 11: +Max det_pot = 0.0004826011 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0002024844 +1 -0.0001363475 +2 -0.0001562387 +3 -0.0001110083 +4 0.0001152823 +5 0.0002146228 +6 0.000394691 +7 0.0008331859 +8 0.001091094 +9 0.001459613 +10 0.002265206 +11 0.002809848 +12 0.003505736 +13 0.004751153 +14 0.00561324 +15 0.00665694 +16 0.008346932 +17 0.009399271 +18 0.01058297 +19 0.01249066 +20 0.01310038 +21 0.0135581 +22 0.01465502 +23 0.01289363 +24 0.01022113 +25 0.007564713 +26 -0.001217072 +27 -0.01241057 +28 -0.0250559 +29 -0.05034335 +30 -0.08039089 +31 -0.1146124 +32 -0.1776939 +33 -0.2483546 +34 -0.3277254 +35 -0.5292308 +36 -0.8768277 +37 -0.6156069 +38 -0.3393847 +39 -0.2517824 +40 -0.1641801 +41 -0.07899284 +42 -0.05007186 +43 -0.02115087 +44 -0.005197663 +45 0.0003194322 +46 0.005836527 +47 0.004455232 +48 0.003293898 +49 0.002132563 +50 -2.326352e-05 +51 -0.001716867 +52 -0.003410471 +53 -0.003598333 +54 -0.005643102 +55 -0.007687871 +56 -0.007589556 +57 -0.01081385 +58 -0.01403815 +59 -0.01367936 +Maximum potential change = 0.0009315842 +Maximum charge distribution change = 0.001005436 + +Current early stop count is: 0 + +Starting outer iteration number: 567 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999482 +2 3.99685 +3 0 +4 3.999928 +5 3.996252 +6 0 +7 4.000464 +8 3.995329 +9 0 +10 4.001863 +11 3.993933 +12 0 +13 4.002533 +14 3.992121 +15 0 +16 4.003352 +17 3.989776 +18 0 +19 4.005235 +20 3.986279 +21 0 +22 4.008738 +23 3.980279 +24 0 +25 4.01291 +26 3.968397 +27 0 +28 4.017378 +29 3.938779 +30 0 +31 4.018428 +32 3.826433 +33 0 +34 4.007236 +35 3.038858 +36 0 +37 33.13044 +38 14.52536 +39 28.74271 +40 0 +41 14.11814 +42 28.59051 +43 0 +44 13.84316 +45 28.4513 +46 0 +47 13.78382 +48 28.41428 +49 0 +50 13.80475 +51 28.4193 +52 0 +53 13.81528 +54 28.42028 +55 0 +56 13.83138 +57 28.43055 +58 0 +59 13.83713 +60 28.44757 + +Charge difference profile (A^-1): +1 -0.0006335167 +2 0.00194871 +3 0 +4 -0.001070848 +5 0.002533036 +6 0 +7 -0.00161541 +8 0.003469325 +9 0 +10 -0.003006229 +11 0.00485232 +12 0 +13 -0.003684225 +14 0.006677681 +15 0 +16 -0.004494561 +17 0.009009293 +18 0 +19 -0.006387116 +20 0.01251948 +21 0 +22 -0.009881019 +23 0.01850627 +24 0 +25 -0.01406188 +26 0.03040133 +27 0 +28 -0.01852104 +29 0.06000566 +30 0 +31 -0.01957998 +32 0.1723661 +33 0 +34 -0.008378732 +35 0.9599273 +36 0 +37 -4.707873 +38 -0.7090572 +39 -0.3173244 +40 0 +41 -0.3077914 +42 -0.1679392 +43 0 +44 -0.02685858 +45 -0.02590679 +46 0 +47 0.02652847 +48 0.008288484 +49 0 +50 0.01154837 +51 0.006087227 +52 0 +53 -0.004930169 +54 0.002290547 +55 0 +56 -0.01507757 +57 -0.005160831 +58 0 +59 -0.02677767 +60 -0.02499834 + + +Inner cycle number 1: +Max det_pot = 0.005884179 + +Inner cycle number 2: +Max det_pot = 0.001205998 + +Inner cycle number 3: +Max det_pot = 0.001090836 + +Inner cycle number 4: +Max det_pot = 0.0009862275 + +Inner cycle number 5: +Max det_pot = 0.0008912636 + +Inner cycle number 6: +Max det_pot = 0.0008051249 + +Inner cycle number 7: +Max det_pot = 0.0007270501 + +Inner cycle number 8: +Max det_pot = 0.0006563327 + +Inner cycle number 9: +Max det_pot = 0.000592319 + +Inner cycle number 10: +Max det_pot = 0.0005344061 + +Inner cycle number 11: +Max det_pot = 0.0004820391 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000198505 +1 -0.000132035 +2 -0.0001521137 +3 -0.0001067373 +4 0.0001203139 +5 0.0002197346 +6 0.0004002303 +7 0.0008398316 +8 0.001098084 +9 0.001467257 +10 0.002274196 +11 0.002819372 +12 0.003515908 +13 0.004762591 +14 0.005624607 +15 0.006667888 +16 0.008357749 +17 0.009407314 +18 0.01058694 +19 0.01249001 +20 0.01309027 +21 0.01353568 +22 0.01461837 +23 0.01283512 +24 0.01013622 +25 0.007450127 +26 -0.001371513 +27 -0.01261005 +28 -0.02530382 +29 -0.05065021 +30 -0.08076006 +31 -0.1150451 +32 -0.1781979 +33 -0.2489284 +34 -0.3283638 +35 -0.5299422 +36 -0.877665 +37 -0.6163104 +38 -0.3399967 +39 -0.2522653 +40 -0.1645339 +41 -0.07921536 +42 -0.05022923 +43 -0.02124311 +44 -0.005236194 +45 0.0002986499 +46 0.005833494 +47 0.004460264 +48 0.003300543 +49 0.002140821 +50 -1.884317e-05 +51 -0.00171386 +52 -0.003408878 +53 -0.00360137 +54 -0.005648023 +55 -0.007694676 +56 -0.007600078 +57 -0.01082568 +58 -0.01405128 +59 -0.01369471 +Maximum potential change = 0.0009305201 +Maximum charge distribution change = 0.001010196 + +Current early stop count is: 0 + +Starting outer iteration number: 568 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999484 +2 3.99684 +3 0 +4 3.99993 +5 3.99624 +6 0 +7 4.000467 +8 3.995317 +9 0 +10 4.001867 +11 3.993922 +12 0 +13 4.002539 +14 3.992111 +15 0 +16 4.003361 +17 3.989765 +18 0 +19 4.005248 +20 3.98627 +21 0 +22 4.008755 +23 3.980271 +24 0 +25 4.012928 +26 3.968384 +27 0 +28 4.017393 +29 3.938749 +30 0 +31 4.018433 +32 3.826366 +33 0 +34 4.007228 +35 3.038712 +36 0 +37 33.12967 +38 14.52444 +39 28.74249 +40 0 +41 14.1182 +42 28.59062 +43 0 +44 13.84326 +45 28.45137 +46 0 +47 13.78383 +48 28.4143 +49 0 +50 13.80473 +51 28.4193 +52 0 +53 13.81525 +54 28.42027 +55 0 +56 13.83136 +57 28.43054 +58 0 +59 13.83711 +60 28.44756 + +Charge difference profile (A^-1): +1 -0.0006357892 +2 0.001958673 +3 0 +4 -0.00107327 +5 0.00254453 +6 0 +7 -0.001618406 +8 0.003481505 +9 0 +10 -0.003010358 +11 0.0048626 +12 0 +13 -0.003690333 +14 0.006687573 +15 0 +16 -0.00450365 +17 0.009019548 +18 0 +19 -0.006400107 +20 0.01252883 +21 0 +22 -0.009897823 +23 0.01851375 +24 0 +25 -0.01408009 +26 0.03041451 +27 0 +28 -0.01853547 +29 0.06003581 +30 0 +31 -0.01958435 +32 0.1724326 +33 0 +34 -0.008370833 +35 0.9600733 +36 0 +37 -4.707098 +38 -0.7081437 +39 -0.3171038 +40 0 +41 -0.3078555 +42 -0.168053 +43 0 +44 -0.02695602 +45 -0.02598173 +46 0 +47 0.02651694 +48 0.008270674 +49 0 +50 0.0115703 +51 0.006093608 +52 0 +53 -0.004906792 +54 0.002299215 +55 0 +56 -0.01506109 +57 -0.005153034 +58 0 +59 -0.02676178 +60 -0.02498812 + + +Inner cycle number 1: +Max det_pot = 0.00588061 + +Inner cycle number 2: +Max det_pot = 0.001204633 + +Inner cycle number 3: +Max det_pot = 0.001089595 + +Inner cycle number 4: +Max det_pot = 0.0009851005 + +Inner cycle number 5: +Max det_pot = 0.000890241 + +Inner cycle number 6: +Max det_pot = 0.0008041977 + +Inner cycle number 7: +Max det_pot = 0.00072621 + +Inner cycle number 8: +Max det_pot = 0.000655572 + +Inner cycle number 9: +Max det_pot = 0.0005916306 + +Inner cycle number 10: +Max det_pot = 0.0005337835 + +Inner cycle number 11: +Max det_pot = 0.0004814762 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001945014 +1 -0.0001277035 +2 -0.0001479678 +3 -0.000102445 +4 0.0001253641 +5 0.000224868 +6 0.0004057912 +7 0.0008464954 +8 0.001105093 +9 0.001474917 +10 0.002283194 +11 0.002828902 +12 0.003526078 +13 0.004774017 +14 0.005635951 +15 0.006678797 +16 0.008368504 +17 0.009415273 +18 0.0105908 +19 0.01248921 +20 0.01307998 +21 0.01351304 +22 0.01458146 +23 0.01277632 +24 0.01005099 +25 0.007335205 +26 -0.001526281 +27 -0.01280982 +28 -0.02555203 +29 -0.05095727 +30 -0.08112935 +31 -0.1154779 +32 -0.1787019 +33 -0.2495018 +34 -0.3290017 +35 -0.530653 +36 -0.8785014 +37 -0.6170132 +38 -0.3406085 +39 -0.2527482 +40 -0.1648878 +41 -0.07943808 +42 -0.0503868 +43 -0.02133551 +44 -0.00527485 +45 0.0002777757 +46 0.005830401 +47 0.004465272 +48 0.003307175 +49 0.002149078 +50 -1.441374e-05 +51 -0.001710844 +52 -0.003407274 +53 -0.003604396 +54 -0.005652933 +55 -0.00770147 +56 -0.00761059 +57 -0.01083749 +58 -0.01406439 +59 -0.01371005 +Maximum potential change = 0.0009294542 +Maximum charge distribution change = 0.001015044 + +Current early stop count is: 0 + +Starting outer iteration number: 569 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999486 +2 3.996831 +3 0 +4 3.999933 +5 3.996231 +6 0 +7 4.00047 +8 3.995307 +9 0 +10 4.001872 +11 3.993914 +12 0 +13 4.002545 +14 3.992103 +15 0 +16 4.00337 +17 3.989758 +18 0 +19 4.005262 +20 3.986263 +21 0 +22 4.008772 +23 3.980266 +24 0 +25 4.012947 +26 3.968374 +27 0 +28 4.017407 +29 3.938723 +30 0 +31 4.018437 +32 3.826304 +33 0 +34 4.00722 +35 3.038569 +36 0 +37 33.12889 +38 14.52353 +39 28.74227 +40 0 +41 14.11827 +42 28.59074 +43 0 +44 13.84335 +45 28.45145 +46 0 +47 13.78384 +48 28.41432 +49 0 +50 13.80471 +51 28.41929 +52 0 +53 13.81523 +54 28.42026 +55 0 +56 13.83135 +57 28.43053 +58 0 +59 13.83709 +60 28.44755 + +Charge difference profile (A^-1): +1 -0.0006380881 +2 0.001967256 +3 0 +4 -0.001075728 +5 0.00255427 +6 0 +7 -0.001621446 +8 0.003491654 +9 0 +10 -0.003014524 +11 0.004871044 +12 0 +13 -0.003696483 +14 0.006695427 +15 0 +16 -0.004512794 +17 0.009027261 +18 0 +19 -0.006413152 +20 0.01253534 +21 0 +22 -0.009914658 +23 0.01851863 +24 0 +25 -0.01409833 +26 0.03042473 +27 0 +28 -0.01854993 +29 0.06006236 +30 0 +31 -0.01958877 +32 0.172495 +33 0 +34 -0.008362983 +35 0.9602155 +36 0 +37 -4.706316 +38 -0.7072258 +39 -0.3168817 +40 0 +41 -0.3079182 +42 -0.1681663 +43 0 +44 -0.02705332 +45 -0.02605662 +46 0 +47 0.02650536 +48 0.008252837 +49 0 +50 0.01159229 +51 0.006100016 +52 0 +53 -0.004883389 +54 0.002307896 +55 0 +56 -0.01504451 +57 -0.005145178 +58 0 +59 -0.02674587 +60 -0.02497792 + + +Inner cycle number 1: +Max det_pot = 0.005877091 + +Inner cycle number 2: +Max det_pot = 0.001203266 + +Inner cycle number 3: +Max det_pot = 0.001088352 + +Inner cycle number 4: +Max det_pot = 0.0009839718 + +Inner cycle number 5: +Max det_pot = 0.0008892167 + +Inner cycle number 6: +Max det_pot = 0.000803269 + +Inner cycle number 7: +Max det_pot = 0.0007253686 + +Inner cycle number 8: +Max det_pot = 0.0006548101 + +Inner cycle number 9: +Max det_pot = 0.0005909412 + +Inner cycle number 10: +Max det_pot = 0.0005331599 + +Inner cycle number 11: +Max det_pot = 0.0004809125 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000190475 +1 -0.0001233578 +2 -0.0001438017 +3 -9.813218e-05 +4 0.0001304269 +5 0.0002300221 +6 0.0004113728 +7 0.0008531701 +8 0.001112119 +9 0.001482592 +10 0.002292194 +11 0.002838438 +12 0.003536247 +13 0.004785422 +14 0.005647271 +15 0.006689665 +16 0.008379189 +17 0.009423148 +18 0.01059454 +19 0.01248825 +20 0.0130695 +21 0.01349019 +22 0.01454428 +23 0.01271723 +24 0.009965462 +25 0.007219939 +26 -0.001681376 +27 -0.01300989 +28 -0.02580052 +29 -0.05126456 +30 -0.08149874 +31 -0.1159107 +32 -0.1792057 +33 -0.2500748 +34 -0.3296391 +35 -0.5313631 +36 -0.8793369 +37 -0.6177153 +38 -0.3412201 +39 -0.2532309 +40 -0.1652417 +41 -0.07966103 +42 -0.05054455 +43 -0.02142808 +44 -0.00531363 +45 0.0002568096 +46 0.005827249 +47 0.004470255 +48 0.003313794 +49 0.002157334 +50 -9.975224e-06 +51 -0.001707817 +52 -0.003405659 +53 -0.00360741 +54 -0.005657832 +55 -0.007708255 +56 -0.007621092 +57 -0.01084929 +58 -0.01407749 +59 -0.01372537 +Maximum potential change = 0.0009283868 +Maximum charge distribution change = 0.001019869 + +Current early stop count is: 0 + +Starting outer iteration number: 570 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999489 +2 3.996824 +3 0 +4 3.999935 +5 3.996223 +6 0 +7 4.000473 +8 3.995299 +9 0 +10 4.001876 +11 3.993907 +12 0 +13 4.002551 +14 3.992097 +15 0 +16 4.003379 +17 3.989753 +18 0 +19 4.005275 +20 3.98626 +21 0 +22 4.008789 +23 3.980264 +24 0 +25 4.012965 +26 3.968367 +27 0 +28 4.017422 +29 3.9387 +30 0 +31 4.018442 +32 3.826245 +33 0 +34 4.007212 +35 3.038431 +36 0 +37 33.1281 +38 14.5226 +39 28.74205 +40 0 +41 14.11833 +42 28.59085 +43 0 +44 13.84345 +45 28.45152 +46 0 +47 13.78385 +48 28.41434 +49 0 +50 13.80469 +51 28.41928 +52 0 +53 13.81521 +54 28.42025 +55 0 +56 13.83133 +57 28.43053 +58 0 +59 13.83708 +60 28.44754 + +Charge difference profile (A^-1): +1 -0.0006404178 +2 0.00197445 +3 0 +4 -0.001078227 +5 0.002562233 +6 0 +7 -0.001624536 +8 0.003499731 +9 0 +10 -0.003018735 +11 0.004877623 +12 0 +13 -0.003702683 +14 0.006701206 +15 0 +16 -0.004522002 +17 0.009032361 +18 0 +19 -0.006426259 +20 0.01253892 +21 0 +22 -0.009931532 +23 0.01852084 +24 0 +25 -0.01411659 +26 0.03043188 +27 0 +28 -0.01856444 +29 0.06008514 +30 0 +31 -0.01959325 +32 0.1725532 +33 0 +34 -0.008355192 +35 0.9603538 +36 0 +37 -4.705529 +38 -0.7063036 +39 -0.3166581 +40 0 +41 -0.3079795 +42 -0.168279 +43 0 +44 -0.02715048 +45 -0.02613149 +46 0 +47 0.02649372 +48 0.008234972 +49 0 +50 0.01161435 +51 0.00610645 +52 0 +53 -0.004859975 +54 0.002316586 +55 0 +56 -0.01502784 +57 -0.005137274 +58 0 +59 -0.02672996 +60 -0.02496773 + + +Inner cycle number 1: +Max det_pot = 0.005873625 + +Inner cycle number 2: +Max det_pot = 0.001201896 + +Inner cycle number 3: +Max det_pot = 0.001087107 + +Inner cycle number 4: +Max det_pot = 0.0009828414 + +Inner cycle number 5: +Max det_pot = 0.000888191 + +Inner cycle number 6: +Max det_pot = 0.000802339 + +Inner cycle number 7: +Max det_pot = 0.0007245259 + +Inner cycle number 8: +Max det_pot = 0.0006540472 + +Inner cycle number 9: +Max det_pot = 0.0005902508 + +Inner cycle number 10: +Max det_pot = 0.0005325354 + +Inner cycle number 11: +Max det_pot = 0.000480348 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001864275 +1 -0.0001190022 +2 -0.0001396161 +3 -9.379997e-05 +4 0.0001354966 +5 0.000235196 +6 0.0004169736 +7 0.0008598491 +8 0.001119163 +9 0.00149028 +10 0.002301191 +11 0.002847978 +12 0.003546412 +13 0.004796801 +14 0.005658566 +15 0.006700492 +16 0.008389796 +17 0.009430937 +18 0.01059817 +19 0.01248713 +20 0.01305884 +21 0.01346712 +22 0.01450683 +23 0.01265786 +24 0.009879621 +25 0.00710432 +26 -0.001836798 +27 -0.01321026 +28 -0.02604932 +29 -0.05157205 +30 -0.08186824 +31 -0.1163435 +32 -0.1797094 +33 -0.2506476 +34 -0.3302761 +35 -0.5320725 +36 -0.8801714 +37 -0.6184166 +38 -0.3418315 +39 -0.2537136 +40 -0.1655957 +41 -0.07988418 +42 -0.05070249 +43 -0.0215208 +44 -0.005352534 +45 0.0002357516 +46 0.005824037 +47 0.004475213 +48 0.003320401 +49 0.002165588 +50 -5.527637e-06 +51 -0.00170478 +52 -0.003404032 +53 -0.003610413 +54 -0.005662721 +55 -0.007715029 +56 -0.007631583 +57 -0.01086108 +58 -0.01409058 +59 -0.01374067 +Maximum potential change = 0.0009273177 +Maximum charge distribution change = 0.001024614 + +Current early stop count is: 0 + +Starting outer iteration number: 571 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999491 +2 3.996818 +3 0 +4 3.999938 +5 3.996217 +6 0 +7 4.000476 +8 3.995293 +9 0 +10 4.00188 +11 3.993903 +12 0 +13 4.002557 +14 3.992094 +15 0 +16 4.003388 +17 3.98975 +18 0 +19 4.005288 +20 3.986259 +21 0 +22 4.008806 +23 3.980265 +24 0 +25 4.012983 +26 3.968363 +27 0 +28 4.017436 +29 3.938681 +30 0 +31 4.018446 +32 3.826192 +33 0 +34 4.007205 +35 3.038297 +36 0 +37 33.12731 +38 14.52168 +39 28.74182 +40 0 +41 14.11839 +42 28.59096 +43 0 +44 13.84355 +45 28.4516 +46 0 +47 13.78387 +48 28.41435 +49 0 +50 13.80466 +51 28.41928 +52 0 +53 13.81518 +54 28.42024 +55 0 +56 13.83131 +57 28.43052 +58 0 +59 13.83706 +60 28.44753 + +Charge difference profile (A^-1): +1 -0.0006427847 +2 0.001980136 +3 0 +4 -0.001080776 +5 0.002568249 +6 0 +7 -0.001627687 +8 0.003505522 +9 0 +10 -0.003023 +11 0.004882152 +12 0 +13 -0.003708946 +14 0.006704693 +15 0 +16 -0.004531287 +17 0.009034553 +18 0 +19 -0.006439445 +20 0.01253924 +21 0 +22 -0.00994846 +23 0.01852007 +24 0 +25 -0.0141349 +26 0.03043558 +27 0 +28 -0.01857901 +29 0.06010363 +30 0 +31 -0.0195978 +32 0.1726066 +33 0 +34 -0.008347481 +35 0.9604875 +36 0 +37 -4.704736 +38 -0.7053773 +39 -0.3164331 +40 0 +41 -0.3080394 +42 -0.1683912 +43 0 +44 -0.0272475 +45 -0.02620632 +46 0 +47 0.02648203 +48 0.008217084 +49 0 +50 0.01163649 +51 0.006112929 +52 0 +53 -0.00483654 +54 0.002325286 +55 0 +56 -0.01501108 +57 -0.005129316 +58 0 +59 -0.02671403 +60 -0.02495756 + + +Inner cycle number 1: +Max det_pot = 0.005870219 + +Inner cycle number 2: +Max det_pot = 0.001200525 + +Inner cycle number 3: +Max det_pot = 0.001085861 + +Inner cycle number 4: +Max det_pot = 0.0009817093 + +Inner cycle number 5: +Max det_pot = 0.0008871638 + +Inner cycle number 6: +Max det_pot = 0.0008014077 + +Inner cycle number 7: +Max det_pot = 0.0007236821 + +Inner cycle number 8: +Max det_pot = 0.0006532831 + +Inner cycle number 9: +Max det_pot = 0.0005895594 + +Inner cycle number 10: +Max det_pot = 0.0005319101 + +Inner cycle number 11: +Max det_pot = 0.0004797827 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001823608 +1 -0.0001146415 +2 -0.0001354121 +3 -8.944985e-05 +4 0.0001405671 +5 0.0002403882 +6 0.0004225919 +7 0.000866525 +8 0.001126222 +9 0.001497979 +10 0.002310178 +11 0.002857521 +12 0.003556571 +13 0.004808145 +14 0.005669834 +15 0.006711274 +16 0.008400314 +17 0.009438638 +18 0.01060168 +19 0.01248583 +20 0.013048 +21 0.01344382 +22 0.01446908 +23 0.01259819 +24 0.009793469 +25 0.006988337 +26 -0.001992548 +27 -0.01341093 +28 -0.02629844 +29 -0.05187976 +30 -0.08223786 +31 -0.1167765 +32 -0.180213 +33 -0.25122 +34 -0.3309126 +35 -0.5327813 +36 -0.8810049 +37 -0.6191171 +38 -0.3424427 +39 -0.2541962 +40 -0.1659497 +41 -0.08010755 +42 -0.05086062 +43 -0.0216137 +44 -0.005391563 +45 0.0002146016 +46 0.005820766 +47 0.004480146 +48 0.003326994 +49 0.002173842 +50 -1.070974e-06 +51 -0.001701733 +52 -0.003402395 +53 -0.003613405 +54 -0.005667599 +55 -0.007721793 +56 -0.007642065 +57 -0.01087286 +58 -0.01410365 +59 -0.01375596 +Maximum potential change = 0.0009262472 +Maximum charge distribution change = 0.001029281 + +Current early stop count is: 0 + +Starting outer iteration number: 572 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999494 +2 3.996815 +3 0 +4 3.999941 +5 3.996213 +6 0 +7 4.000479 +8 3.99529 +9 0 +10 4.001884 +11 3.993901 +12 0 +13 4.002564 +14 3.992093 +15 0 +16 4.003398 +17 3.989752 +18 0 +19 4.005301 +20 3.986263 +21 0 +22 4.008823 +23 3.980269 +24 0 +25 4.013002 +26 3.968363 +27 0 +28 4.017451 +29 3.938668 +30 0 +31 4.018451 +32 3.826145 +33 0 +34 4.007197 +35 3.038169 +36 0 +37 33.12651 +38 14.52075 +39 28.7416 +40 0 +41 14.11845 +42 28.59107 +43 0 +44 13.84365 +45 28.45167 +46 0 +47 13.78388 +48 28.41437 +49 0 +50 13.80464 +51 28.41927 +52 0 +53 13.81516 +54 28.42024 +55 0 +56 13.8313 +57 28.43051 +58 0 +59 13.83705 +60 28.44752 + +Charge difference profile (A^-1): +1 -0.0006452 +2 0.001984084 +3 0 +4 -0.001083391 +5 0.002571999 +6 0 +7 -0.001630916 +8 0.003508635 +9 0 +10 -0.003027335 +11 0.004884285 +12 0 +13 -0.003715286 +14 0.006705496 +15 0 +16 -0.004540671 +17 0.009033316 +18 0 +19 -0.006452732 +20 0.01253567 +21 0 +22 -0.009965464 +23 0.01851578 +24 0 +25 -0.01415327 +26 0.03043516 +27 0 +28 -0.01859368 +29 0.06011701 +30 0 +31 -0.01960248 +32 0.1726541 +33 0 +34 -0.008339878 +35 0.960616 +36 0 +37 -4.703938 +38 -0.7044468 +39 -0.3162067 +40 0 +41 -0.3080979 +42 -0.1685029 +43 0 +44 -0.02734441 +45 -0.02628115 +46 0 +47 0.02647026 +48 0.008199177 +49 0 +50 0.01165877 +51 0.006119475 +52 0 +53 -0.004813062 +54 0.002334009 +55 0 +56 -0.01499416 +57 -0.005121271 +58 0 +59 -0.02669808 +60 -0.02494741 + + +Inner cycle number 1: +Max det_pot = 0.005866882 + +Inner cycle number 2: +Max det_pot = 0.001199152 + +Inner cycle number 3: +Max det_pot = 0.001084613 + +Inner cycle number 4: +Max det_pot = 0.0009805759 + +Inner cycle number 5: +Max det_pot = 0.0008861353 + +Inner cycle number 6: +Max det_pot = 0.0008004751 + +Inner cycle number 7: +Max det_pot = 0.0007228372 + +Inner cycle number 8: +Max det_pot = 0.0006525181 + +Inner cycle number 9: +Max det_pot = 0.0005888671 + +Inner cycle number 10: +Max det_pot = 0.0005312841 + +Inner cycle number 11: +Max det_pot = 0.0004792167 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001782776 +1 -0.0001102812 +2 -0.0001311909 +3 -8.508364e-05 +4 0.0001456312 +5 0.0002455971 +6 0.0004282255 +7 0.0008731895 +8 0.001133295 +9 0.001505688 +10 0.002319147 +11 0.002867065 +12 0.003566724 +13 0.004819446 +14 0.005681073 +15 0.006722009 +16 0.008410732 +17 0.009446248 +18 0.01060507 +19 0.01248433 +20 0.01303697 +21 0.0134203 +22 0.01443104 +23 0.01253824 +24 0.009707002 +25 0.006871978 +26 -0.002148628 +27 -0.01361191 +28 -0.02654789 +29 -0.05218768 +30 -0.0826076 +31 -0.1172095 +32 -0.1807164 +33 -0.2517921 +34 -0.3315487 +35 -0.5334895 +36 -0.8818374 +37 -0.6198168 +38 -0.3430537 +39 -0.2546788 +40 -0.1663038 +41 -0.08033113 +42 -0.05101894 +43 -0.02170675 +44 -0.005430716 +45 0.0001933596 +46 0.005817435 +47 0.004485054 +48 0.003333574 +49 0.002182094 +50 3.394784e-06 +51 -0.001698676 +52 -0.003400747 +53 -0.003616386 +54 -0.005672467 +55 -0.007728547 +56 -0.007652537 +57 -0.01088462 +58 -0.01411671 +59 -0.01377123 +Maximum potential change = 0.0009251753 +Maximum charge distribution change = 0.001033844 + +Current early stop count is: 0 + +Starting outer iteration number: 573 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999496 +2 3.996812 +3 0 +4 3.999943 +5 3.996211 +6 0 +7 4.000483 +8 3.99529 +9 0 +10 4.001889 +11 3.993901 +12 0 +13 4.00257 +14 3.992095 +15 0 +16 4.003407 +17 3.989756 +18 0 +19 4.005315 +20 3.986271 +21 0 +22 4.00884 +23 3.980277 +24 0 +25 4.01302 +26 3.968368 +27 0 +28 4.017466 +29 3.93866 +30 0 +31 4.018456 +32 3.826103 +33 0 +34 4.00719 +35 3.038046 +36 0 +37 33.1257 +38 14.51981 +39 28.74137 +40 0 +41 14.1185 +42 28.59118 +43 0 +44 13.84374 +45 28.45174 +46 0 +47 13.78389 +48 28.41439 +49 0 +50 13.80462 +51 28.41926 +52 0 +53 13.81514 +54 28.42023 +55 0 +56 13.83128 +57 28.4305 +58 0 +59 13.83703 +60 28.44751 + +Charge difference profile (A^-1): +1 -0.0006476765 +2 0.001986229 +3 0 +4 -0.001086086 +5 0.002573392 +6 0 +7 -0.001634239 +8 0.003508957 +9 0 +10 -0.003031756 +11 0.004883924 +12 0 +13 -0.003721722 +14 0.006703502 +15 0 +16 -0.004550172 +17 0.009028497 +18 0 +19 -0.00646614 +20 0.01252805 +21 0 +22 -0.009982564 +23 0.01850779 +24 0 +25 -0.01417174 +26 0.03043043 +27 0 +28 -0.01860846 +29 0.06012501 +30 0 +31 -0.01960729 +32 0.1726955 +33 0 +34 -0.008332406 +35 0.960739 +36 0 +37 -4.703134 +38 -0.7035123 +39 -0.3159789 +40 0 +41 -0.308155 +42 -0.168614 +43 0 +44 -0.02744132 +45 -0.02635602 +46 0 +47 0.02645836 +48 0.008181245 +49 0 +50 0.01168117 +51 0.00612609 +52 0 +53 -0.004789509 +54 0.002342786 +55 0 +56 -0.01497695 +57 -0.005113069 +58 0 +59 -0.02668208 +60 -0.02493727 + + +Inner cycle number 1: +Max det_pot = 0.005863619 + +Inner cycle number 2: +Max det_pot = 0.001197777 + +Inner cycle number 3: +Max det_pot = 0.001083363 + +Inner cycle number 4: +Max det_pot = 0.0009794409 + +Inner cycle number 5: +Max det_pot = 0.0008851055 + +Inner cycle number 6: +Max det_pot = 0.0007995415 + +Inner cycle number 7: +Max det_pot = 0.0007219913 + +Inner cycle number 8: +Max det_pot = 0.0006517522 + +Inner cycle number 9: +Max det_pot = 0.000588174 + +Inner cycle number 10: +Max det_pot = 0.0005306572 + +Inner cycle number 11: +Max det_pot = 0.0004786501 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001741806 +1 -0.0001059265 +2 -0.0001269542 +3 -8.070353e-05 +4 0.0001506823 +5 0.0002508205 +6 0.0004338719 +7 0.0008798343 +8 0.001140378 +9 0.001513405 +10 0.002328091 +11 0.002876607 +12 0.003576866 +13 0.004830696 +14 0.005692279 +15 0.006732693 +16 0.00842104 +17 0.009453764 +18 0.01060833 +19 0.01248264 +20 0.01302575 +21 0.01339655 +22 0.01439269 +23 0.01247799 +24 0.009620217 +25 0.006755232 +26 -0.002305039 +27 -0.0138132 +28 -0.02679768 +29 -0.05249583 +30 -0.08297747 +31 -0.1176426 +32 -0.1812198 +33 -0.2523639 +34 -0.3321844 +35 -0.5341971 +36 -0.882669 +37 -0.6205157 +38 -0.3436644 +39 -0.2551612 +40 -0.166658 +41 -0.08055493 +42 -0.05117745 +43 -0.02179997 +44 -0.005469994 +45 0.0001720255 +46 0.005814045 +47 0.004489936 +48 0.003340141 +49 0.002190346 +50 7.869655e-06 +51 -0.001695609 +52 -0.003399087 +53 -0.003619356 +54 -0.005677323 +55 -0.00773529 +56 -0.007662999 +57 -0.01089638 +58 -0.01412975 +59 -0.01378649 +Maximum potential change = 0.000924102 +Maximum charge distribution change = 0.001038348 + +Current early stop count is: 0 + +Starting outer iteration number: 574 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999499 +2 3.996811 +3 0 +4 3.999946 +5 3.996211 +6 0 +7 4.000486 +8 3.99529 +9 0 +10 4.001893 +11 3.993902 +12 0 +13 4.002577 +14 3.992098 +15 0 +16 4.003417 +17 3.989762 +18 0 +19 4.005328 +20 3.986279 +21 0 +22 4.008857 +23 3.980286 +24 0 +25 4.013039 +26 3.968374 +27 0 +28 4.01748 +29 3.938653 +30 0 +31 4.018461 +32 3.826063 +33 0 +34 4.007182 +35 3.037925 +36 0 +37 33.12489 +38 14.51887 +39 28.74114 +40 0 +41 14.11856 +42 28.59129 +43 0 +44 13.84384 +45 28.45182 +46 0 +47 13.7839 +48 28.41441 +49 0 +50 13.8046 +51 28.41926 +52 0 +53 13.81511 +54 28.42022 +55 0 +56 13.83126 +57 28.43049 +58 0 +59 13.83701 +60 28.4475 + +Charge difference profile (A^-1): +1 -0.0006502055 +2 0.001987728 +3 0 +4 -0.001088843 +5 0.002573987 +6 0 +7 -0.001637631 +8 0.003508366 +9 0 +10 -0.003036246 +11 0.004882735 +12 0 +13 -0.003728229 +14 0.006700594 +15 0 +16 -0.004559751 +17 0.00902255 +18 0 +19 -0.006479623 +20 0.0125192 +21 0 +22 -0.009999721 +23 0.01849869 +24 0 +25 -0.01419024 +26 0.03042443 +27 0 +28 -0.01862328 +29 0.06013146 +30 0 +31 -0.01961216 +32 0.1727352 +33 0 +34 -0.008324999 +35 0.9608602 +36 0 +37 -4.702324 +38 -0.7025733 +39 -0.3157495 +40 0 +41 -0.3082107 +42 -0.1687246 +43 0 +44 -0.02753836 +45 -0.02643103 +46 0 +47 0.02644623 +48 0.00816325 +49 0 +50 0.01170352 +51 0.006132668 +52 0 +53 -0.004765885 +54 0.00235165 +55 0 +56 -0.01495931 +57 -0.005104656 +58 0 +59 -0.02666598 +60 -0.02492709 + + +Inner cycle number 1: +Max det_pot = 0.005860418 + +Inner cycle number 2: +Max det_pot = 0.0011964 + +Inner cycle number 3: +Max det_pot = 0.001082111 + +Inner cycle number 4: +Max det_pot = 0.0009783041 + +Inner cycle number 5: +Max det_pot = 0.0008840739 + +Inner cycle number 6: +Max det_pot = 0.0007986062 + +Inner cycle number 7: +Max det_pot = 0.000721144 + +Inner cycle number 8: +Max det_pot = 0.000650985 + +Inner cycle number 9: +Max det_pot = 0.0005874798 + +Inner cycle number 10: +Max det_pot = 0.0005300293 + +Inner cycle number 11: +Max det_pot = 0.0004780825 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001700721 +1 -0.0001015782 +2 -0.0001227035 +3 -7.631123e-05 +4 0.0001557196 +5 0.0002560567 +6 0.0004395289 +7 0.0008864588 +8 0.00114747 +9 0.001521127 +10 0.00233701 +11 0.002886147 +12 0.003586995 +13 0.004841895 +14 0.005703452 +15 0.006743324 +16 0.008431238 +17 0.009461183 +18 0.01061146 +19 0.01248074 +20 0.01301433 +21 0.01337257 +22 0.01435404 +23 0.01241744 +24 0.009533111 +25 0.0066381 +26 -0.002461785 +27 -0.0140148 +28 -0.02704782 +29 -0.05280419 +30 -0.08334746 +31 -0.1180758 +32 -0.181723 +33 -0.2529353 +34 -0.3328196 +35 -0.534904 +36 -0.8834996 +37 -0.6212139 +38 -0.344275 +39 -0.2556436 +40 -0.1670122 +41 -0.08077893 +42 -0.05133614 +43 -0.02189335 +44 -0.005509396 +45 0.0001505992 +46 0.005810595 +47 0.004494794 +48 0.003346696 +49 0.002198597 +50 1.235359e-05 +51 -0.001692531 +52 -0.003397416 +53 -0.003622314 +54 -0.005682168 +55 -0.007742022 +56 -0.00767345 +57 -0.01090812 +58 -0.01414279 +59 -0.01380173 +Maximum potential change = 0.000923027 +Maximum charge distribution change = 0.001043274 + +Current early stop count is: 0 + +Starting outer iteration number: 575 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999501 +2 3.996807 +3 0 +4 3.999949 +5 3.996207 +6 0 +7 4.000489 +8 3.995287 +9 0 +10 4.001898 +11 3.9939 +12 0 +13 4.002583 +14 3.992097 +15 0 +16 4.003426 +17 3.989763 +18 0 +19 4.005341 +20 3.986282 +21 0 +22 4.008874 +23 3.980289 +24 0 +25 4.013057 +26 3.968373 +27 0 +28 4.017495 +29 3.938638 +30 0 +31 4.018465 +32 3.826013 +33 0 +34 4.007175 +35 3.037795 +36 0 +37 33.12408 +38 14.51793 +39 28.74091 +40 0 +41 14.11861 +42 28.5914 +43 0 +44 13.84394 +45 28.45189 +46 0 +47 13.78391 +48 28.41442 +49 0 +50 13.80458 +51 28.41925 +52 0 +53 13.81509 +54 28.42021 +55 0 +56 13.83124 +57 28.43048 +58 0 +59 13.837 +60 28.44749 + +Charge difference profile (A^-1): +1 -0.0006527162 +2 0.001991773 +3 0 +4 -0.001091566 +5 0.002578074 +6 0 +7 -0.001640974 +8 0.003512034 +9 0 +10 -0.003040704 +11 0.004885305 +12 0 +13 -0.003734693 +14 0.006701955 +15 0 +16 -0.00456925 +17 0.009022235 +18 0 +19 -0.006493004 +20 0.01251686 +21 0 +22 -0.01001678 +23 0.01849553 +24 0 +25 -0.01420861 +26 0.0304256 +27 0 +28 -0.01863789 +29 0.06014692 +30 0 +31 -0.01961678 +32 0.1727852 +33 0 +34 -0.008317411 +35 0.96099 +36 0 +37 -4.701505 +38 -0.7016287 +39 -0.3155181 +40 0 +41 -0.3082648 +42 -0.1688347 +43 0 +44 -0.02763559 +45 -0.02650623 +46 0 +47 0.02643384 +48 0.008145117 +49 0 +50 0.01172534 +51 0.006138952 +52 0 +53 -0.004742321 +54 0.002360568 +55 0 +56 -0.01494148 +57 -0.005096166 +58 0 +59 -0.02664982 +60 -0.02491682 + + +Inner cycle number 1: +Max det_pot = 0.005857222 + +Inner cycle number 2: +Max det_pot = 0.001195019 + +Inner cycle number 3: +Max det_pot = 0.001080856 + +Inner cycle number 4: +Max det_pot = 0.0009771639 + +Inner cycle number 5: +Max det_pot = 0.0008830394 + +Inner cycle number 6: +Max det_pot = 0.0007976682 + +Inner cycle number 7: +Max det_pot = 0.0007202942 + +Inner cycle number 8: +Max det_pot = 0.0006502156 + +Inner cycle number 9: +Max det_pot = 0.0005867836 + +Inner cycle number 10: +Max det_pot = 0.0005293996 + +Inner cycle number 11: +Max det_pot = 0.0004775132 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000165952 +1 -9.72248e-05 +2 -0.0001184388 +3 -7.190648e-05 +4 0.0001607587 +5 0.0002613055 +6 0.0004451971 +7 0.000893082 +8 0.00115457 +9 0.001528854 +10 0.002345919 +11 0.002895682 +12 0.003597113 +13 0.00485306 +14 0.00571459 +15 0.006753903 +16 0.008441349 +17 0.009468504 +18 0.01061447 +19 0.01247866 +20 0.01300272 +21 0.01334836 +22 0.0143151 +23 0.0123566 +24 0.009445686 +25 0.006520614 +26 -0.002618864 +27 -0.01421671 +28 -0.02729825 +29 -0.05311277 +30 -0.08371759 +31 -0.1185091 +32 -0.1822261 +33 -0.2535065 +34 -0.3334544 +35 -0.5356103 +36 -0.8843293 +37 -0.6219113 +38 -0.3448853 +39 -0.2561258 +40 -0.1673664 +41 -0.08100314 +42 -0.05149502 +43 -0.0219869 +44 -0.005548924 +45 0.0001290804 +46 0.005807084 +47 0.004499626 +48 0.003353236 +49 0.002206847 +50 1.684639e-05 +51 -0.001689444 +52 -0.003395734 +53 -0.003625262 +54 -0.005687002 +55 -0.007748743 +56 -0.007683891 +57 -0.01091985 +58 -0.0141558 +59 -0.01381695 +Maximum potential change = 0.0009219488 +Maximum charge distribution change = 0.001049555 + +Current early stop count is: 0 + +Starting outer iteration number: 576 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999504 +2 3.996799 +3 0 +4 3.999951 +5 3.996197 +6 0 +7 4.000493 +8 3.995276 +9 0 +10 4.001902 +11 3.993891 +12 0 +13 4.002589 +14 3.992088 +15 0 +16 4.003436 +17 3.989754 +18 0 +19 4.005355 +20 3.986274 +21 0 +22 4.008891 +23 3.980283 +24 0 +25 4.013075 +26 3.96836 +27 0 +28 4.017509 +29 3.938608 +30 0 +31 4.018469 +32 3.825947 +33 0 +34 4.007167 +35 3.037651 +36 0 +37 33.12325 +38 14.51698 +39 28.74067 +40 0 +41 14.11866 +42 28.59151 +43 0 +44 13.84403 +45 28.45197 +46 0 +47 13.78393 +48 28.41444 +49 0 +50 13.80455 +51 28.41924 +52 0 +53 13.81507 +54 28.4202 +55 0 +56 13.83123 +57 28.43048 +58 0 +59 13.83698 +60 28.44748 + +Charge difference profile (A^-1): +1 -0.0006551341 +2 0.002000004 +3 0 +4 -0.001094165 +5 0.002587841 +6 0 +7 -0.001644166 +8 0.003522592 +9 0 +10 -0.003045035 +11 0.00489397 +12 0 +13 -0.00374101 +14 0.006710222 +15 0 +16 -0.00457854 +17 0.009030982 +18 0 +19 -0.006506143 +20 0.01252496 +21 0 +22 -0.0100336 +23 0.01850191 +24 0 +25 -0.01422669 +26 0.03043818 +27 0 +28 -0.01865209 +29 0.06017674 +30 0 +31 -0.01962095 +32 0.1728517 +33 0 +34 -0.008309466 +35 0.9611339 +36 0 +37 -4.700677 +38 -0.7006777 +39 -0.3152842 +40 0 +41 -0.3083175 +42 -0.1689442 +43 0 +44 -0.02773271 +45 -0.02658142 +46 0 +47 0.02642135 +48 0.00812683 +49 0 +50 0.01174647 +51 0.006144844 +52 0 +53 -0.004718971 +54 0.002369418 +55 0 +56 -0.01492403 +57 -0.005087904 +58 0 +59 -0.02663371 +60 -0.02490649 + + +Inner cycle number 1: +Max det_pot = 0.005853976 + +Inner cycle number 2: +Max det_pot = 0.001193633 + +Inner cycle number 3: +Max det_pot = 0.001079596 + +Inner cycle number 4: +Max det_pot = 0.0009760197 + +Inner cycle number 5: +Max det_pot = 0.0008820012 + +Inner cycle number 6: +Max det_pot = 0.0007967269 + +Inner cycle number 7: +Max det_pot = 0.0007194413 + +Inner cycle number 8: +Max det_pot = 0.0006494434 + +Inner cycle number 9: +Max det_pot = 0.0005860848 + +Inner cycle number 10: +Max det_pot = 0.0005287677 + +Inner cycle number 11: +Max det_pot = 0.000476942 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001618177 +1 -9.285049e-05 +2 -0.0001141592 +3 -6.748724e-05 +4 0.0001658212 +5 0.0002665684 +6 0.0004508787 +7 0.0008997296 +8 0.001161681 +9 0.001536588 +10 0.002354843 +11 0.002905216 +12 0.00360722 +13 0.004864218 +14 0.005725695 +15 0.006764431 +16 0.008451408 +17 0.009475731 +18 0.01061736 +19 0.01247646 +20 0.01299091 +21 0.01332392 +22 0.01427592 +23 0.01229546 +24 0.009357946 +25 0.006402817 +26 -0.002776272 +27 -0.01441892 +28 -0.02754894 +29 -0.05342156 +30 -0.08408783 +31 -0.1189424 +32 -0.1827291 +33 -0.2540774 +34 -0.3340887 +35 -0.536316 +36 -0.8851579 +37 -0.6226079 +38 -0.3454954 +39 -0.256608 +40 -0.1677207 +41 -0.08122756 +42 -0.05165409 +43 -0.02208061 +44 -0.005588575 +45 0.0001074691 +46 0.005803514 +47 0.004504432 +48 0.003359763 +49 0.002215094 +50 2.134782e-05 +51 -0.001686346 +52 -0.00339404 +53 -0.003628198 +54 -0.005691825 +55 -0.007755453 +56 -0.007694322 +57 -0.01093156 +58 -0.01416881 +59 -0.01383216 +Maximum potential change = 0.0009208667 +Maximum charge distribution change = 0.001056739 + +Current early stop count is: 0 + +Starting outer iteration number: 577 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999506 +2 3.996789 +3 0 +4 3.999954 +5 3.996185 +6 0 +7 4.000496 +8 3.995263 +9 0 +10 4.001906 +11 3.99388 +12 0 +13 4.002596 +14 3.992077 +15 0 +16 4.003445 +17 3.989742 +18 0 +19 4.005368 +20 3.986261 +21 0 +22 4.008907 +23 3.980273 +24 0 +25 4.013093 +26 3.968343 +27 0 +28 4.017523 +29 3.938573 +30 0 +31 4.018473 +32 3.825874 +33 0 +34 4.007158 +35 3.037502 +36 0 +37 33.12241 +38 14.51602 +39 28.74044 +40 0 +41 14.11872 +42 28.59162 +43 0 +44 13.84413 +45 28.45205 +46 0 +47 13.78394 +48 28.41446 +49 0 +50 13.80453 +51 28.41924 +52 0 +53 13.81504 +54 28.42019 +55 0 +56 13.83121 +57 28.43047 +58 0 +59 13.83697 +60 28.44747 + +Charge difference profile (A^-1): +1 -0.0006574842 +2 0.002009869 +3 0 +4 -0.001096682 +5 0.002599843 +6 0 +7 -0.001647263 +8 0.003535872 +9 0 +10 -0.003049281 +11 0.004905035 +12 0 +13 -0.003747233 +14 0.006721214 +15 0 +16 -0.00458771 +17 0.009043327 +18 0 +19 -0.006519141 +20 0.01253723 +21 0 +22 -0.01005027 +23 0.01851209 +24 0 +25 -0.01424458 +26 0.03045533 +27 0 +28 -0.01866605 +29 0.06021233 +30 0 +31 -0.01962486 +32 0.1729248 +33 0 +34 -0.008301303 +35 0.9612832 +36 0 +37 -4.69984 +38 -0.699721 +39 -0.3150482 +40 0 +41 -0.3083686 +42 -0.1690531 +43 0 +44 -0.02782944 +45 -0.02665643 +46 0 +47 0.02640895 +48 0.008108473 +49 0 +50 0.01176732 +51 0.006150585 +52 0 +53 -0.004695797 +54 0.002378146 +55 0 +56 -0.01490713 +57 -0.005079939 +58 0 +59 -0.02661774 +60 -0.02489618 + + +Inner cycle number 1: +Max det_pot = 0.005850691 + +Inner cycle number 2: +Max det_pot = 0.001192243 + +Inner cycle number 3: +Max det_pot = 0.001078332 + +Inner cycle number 4: +Max det_pot = 0.0009748722 + +Inner cycle number 5: +Max det_pot = 0.00088096 + +Inner cycle number 6: +Max det_pot = 0.000795783 + +Inner cycle number 7: +Max det_pot = 0.0007185862 + +Inner cycle number 8: +Max det_pot = 0.0006486691 + +Inner cycle number 9: +Max det_pot = 0.0005853842 + +Inner cycle number 10: +Max det_pot = 0.000528134 + +Inner cycle number 11: +Max det_pot = 0.0004763692 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001576677 +1 -8.845087e-05 +2 -0.0001098639 +3 -6.305213e-05 +4 0.000170913 +5 0.0002718464 +6 0.0004565756 +7 0.000906409 +8 0.001168804 +9 0.001544332 +10 0.002363787 +11 0.002914749 +12 0.00361732 +13 0.004875376 +14 0.005736768 +15 0.006774912 +16 0.008461424 +17 0.009482864 +18 0.01062012 +19 0.01247412 +20 0.01297892 +21 0.01329925 +22 0.0142365 +23 0.01223403 +24 0.009269895 +25 0.006284723 +26 -0.002934005 +27 -0.01462144 +28 -0.02779986 +29 -0.05373057 +30 -0.08445819 +31 -0.1193756 +32 -0.183232 +33 -0.2546479 +34 -0.3347225 +35 -0.5370209 +36 -0.8859856 +37 -0.6233036 +38 -0.3461052 +39 -0.2570901 +40 -0.168075 +41 -0.08145219 +42 -0.05181334 +43 -0.02217448 +44 -0.005628352 +45 8.576538e-05 +46 0.005799883 +47 0.004509213 +48 0.003366276 +49 0.002223339 +50 2.585777e-05 +51 -0.001683239 +52 -0.003392337 +53 -0.003631123 +54 -0.005696637 +55 -0.007762152 +56 -0.007704743 +57 -0.01094327 +58 -0.0141818 +59 -0.01384736 +Maximum potential change = 0.0009197816 +Maximum charge distribution change = 0.001063023 + +Current early stop count is: 0 + +Starting outer iteration number: 578 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999508 +2 3.99678 +3 0 +4 3.999956 +5 3.996174 +6 0 +7 4.000499 +8 3.995251 +9 0 +10 4.001911 +11 3.99387 +12 0 +13 4.002602 +14 3.992068 +15 0 +16 4.003454 +17 3.989731 +18 0 +19 4.005381 +20 3.986251 +21 0 +22 4.008924 +23 3.980264 +24 0 +25 4.013111 +26 3.968328 +27 0 +28 4.017537 +29 3.938539 +30 0 +31 4.018477 +32 3.825804 +33 0 +34 4.00715 +35 3.037355 +36 0 +37 33.12157 +38 14.51506 +39 28.7402 +40 0 +41 14.11877 +42 28.59173 +43 0 +44 13.84423 +45 28.45212 +46 0 +47 13.78395 +48 28.41448 +49 0 +50 13.80451 +51 28.41923 +52 0 +53 13.81502 +54 28.42018 +55 0 +56 13.83119 +57 28.43046 +58 0 +59 13.83695 +60 28.44746 + +Charge difference profile (A^-1): +1 -0.0006598261 +2 0.002018865 +3 0 +4 -0.001099194 +5 0.002610712 +6 0 +7 -0.00165036 +8 0.003547811 +9 0 +10 -0.003053522 +11 0.004914896 +12 0 +13 -0.003753455 +14 0.006730859 +15 0 +16 -0.004596883 +17 0.009053957 +18 0 +19 -0.006532135 +20 0.01254755 +21 0 +22 -0.01006692 +23 0.0185205 +24 0 +25 -0.01426243 +26 0.03047042 +27 0 +28 -0.01867996 +29 0.06024538 +30 0 +31 -0.01962873 +32 0.172995 +33 0 +34 -0.008293109 +35 0.9614297 +36 0 +37 -4.698997 +38 -0.6987595 +39 -0.3148106 +40 0 +41 -0.3084183 +42 -0.1691614 +43 0 +44 -0.02792581 +45 -0.02673127 +46 0 +47 0.02639663 +48 0.008090102 +49 0 +50 0.01178825 +51 0.00615638 +52 0 +53 -0.004672674 +54 0.002386799 +55 0 +56 -0.01489055 +57 -0.005072124 +58 0 +59 -0.02660187 +60 -0.02488593 + + +Inner cycle number 1: +Max det_pot = 0.005847398 + +Inner cycle number 2: +Max det_pot = 0.00119085 + +Inner cycle number 3: +Max det_pot = 0.001077066 + +Inner cycle number 4: +Max det_pot = 0.0009737226 + +Inner cycle number 5: +Max det_pot = 0.000879917 + +Inner cycle number 6: +Max det_pot = 0.0007948373 + +Inner cycle number 7: +Max det_pot = 0.0007177294 + +Inner cycle number 8: +Max det_pot = 0.0006478934 + +Inner cycle number 9: +Max det_pot = 0.0005846823 + +Inner cycle number 10: +Max det_pot = 0.0005274992 + +Inner cycle number 11: +Max det_pot = 0.0004757953 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001535017 +1 -8.403054e-05 +2 -0.0001055527 +3 -5.860098e-05 +4 0.000176028 +5 0.0002771399 +6 0.0004622879 +7 0.0009131126 +8 0.001175939 +9 0.001552085 +10 0.002372744 +11 0.00292428 +12 0.003627411 +13 0.004886526 +14 0.00574781 +15 0.006785346 +16 0.008471386 +17 0.009489905 +18 0.01062276 +19 0.01247165 +20 0.01296674 +21 0.01327437 +22 0.01419684 +23 0.01217232 +24 0.009181534 +25 0.00616632 +26 -0.003092062 +27 -0.01482425 +28 -0.02805102 +29 -0.05403978 +30 -0.08482866 +31 -0.1198088 +32 -0.1837347 +33 -0.2552181 +34 -0.3353557 +35 -0.5377251 +36 -0.8868123 +37 -0.6239986 +38 -0.3467149 +39 -0.2575721 +40 -0.1684294 +41 -0.08167703 +42 -0.05197277 +43 -0.02226851 +44 -0.005668253 +45 6.396936e-05 +46 0.005796191 +47 0.004513969 +48 0.003372775 +49 0.002231581 +50 3.037628e-05 +51 -0.001680123 +52 -0.003390622 +53 -0.003634036 +54 -0.005701439 +55 -0.007768842 +56 -0.007715154 +57 -0.01095496 +58 -0.01419477 +59 -0.01386253 +Maximum potential change = 0.0009186945 +Maximum charge distribution change = 0.001068264 + +Current early stop count is: 0 + +Starting outer iteration number: 579 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999511 +2 3.996772 +3 0 +4 3.999959 +5 3.996165 +6 0 +7 4.000502 +8 3.995241 +9 0 +10 4.001915 +11 3.993862 +12 0 +13 4.002608 +14 3.99206 +15 0 +16 4.003463 +17 3.989723 +18 0 +19 4.005394 +20 3.986244 +21 0 +22 4.008941 +23 3.980259 +24 0 +25 4.013129 +26 3.968317 +27 0 +28 4.017551 +29 3.938511 +30 0 +31 4.018481 +32 3.825739 +33 0 +34 4.007142 +35 3.037213 +36 0 +37 33.12072 +38 14.51409 +39 28.73996 +40 0 +41 14.11881 +42 28.59184 +43 0 +44 13.84432 +45 28.45219 +46 0 +47 13.78396 +48 28.4145 +49 0 +50 13.80449 +51 28.41923 +52 0 +53 13.815 +54 28.42017 +55 0 +56 13.83118 +57 28.43045 +58 0 +59 13.83693 +60 28.44745 + +Charge difference profile (A^-1): +1 -0.0006621876 +2 0.002026393 +3 0 +4 -0.001101736 +5 0.002619642 +6 0 +7 -0.001653495 +8 0.003557439 +9 0 +10 -0.003057793 +11 0.004922691 +12 0 +13 -0.003759712 +14 0.006738184 +15 0 +16 -0.004606107 +17 0.009061609 +18 0 +19 -0.006545178 +20 0.01255449 +21 0 +22 -0.01008359 +23 0.01852583 +24 0 +25 -0.01428029 +26 0.03048188 +27 0 +28 -0.01869391 +29 0.06027392 +30 0 +31 -0.01963264 +32 0.17306 +33 0 +34 -0.008284946 +35 0.9615716 +36 0 +37 -4.698147 +38 -0.6977936 +39 -0.3145714 +40 0 +41 -0.3084666 +42 -0.1692692 +43 0 +44 -0.02802193 +45 -0.02680602 +46 0 +47 0.0263843 +48 0.008071721 +49 0 +50 0.01180935 +51 0.006162268 +52 0 +53 -0.00464953 +54 0.002395426 +55 0 +56 -0.01487403 +57 -0.005064335 +58 0 +59 -0.02658605 +60 -0.02487573 + + +Inner cycle number 1: +Max det_pot = 0.005844115 + +Inner cycle number 2: +Max det_pot = 0.001189455 + +Inner cycle number 3: +Max det_pot = 0.001075798 + +Inner cycle number 4: +Max det_pot = 0.000972571 + +Inner cycle number 5: +Max det_pot = 0.0008788721 + +Inner cycle number 6: +Max det_pot = 0.00079389 + +Inner cycle number 7: +Max det_pot = 0.0007168712 + +Inner cycle number 8: +Max det_pot = 0.0006471164 + +Inner cycle number 9: +Max det_pot = 0.0005839792 + +Inner cycle number 10: +Max det_pot = 0.0005268633 + +Inner cycle number 11: +Max det_pot = 0.0004752205 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001493203 +1 -7.959521e-05 +2 -0.0001012259 +3 -5.413425e-05 +4 0.0001811585 +5 0.0002824485 +6 0.000468015 +7 0.0009198314 +8 0.001183086 +9 0.001559847 +10 0.002381707 +11 0.002933811 +12 0.003637494 +13 0.004897659 +14 0.00575882 +15 0.006795732 +16 0.008481284 +17 0.009496852 +18 0.01062528 +19 0.01246903 +20 0.01295437 +21 0.01324926 +22 0.01415692 +23 0.01211031 +24 0.009092862 +25 0.006047595 +26 -0.003250441 +27 -0.01502737 +28 -0.02830244 +29 -0.05434919 +30 -0.08519925 +31 -0.1202421 +32 -0.1842373 +33 -0.255788 +34 -0.3359884 +35 -0.5384287 +36 -0.8876381 +37 -0.6246928 +38 -0.3473243 +39 -0.2580541 +40 -0.1687838 +41 -0.08190208 +42 -0.05213239 +43 -0.02236271 +44 -0.005708278 +45 4.208105e-05 +46 0.00579244 +47 0.004518698 +48 0.00337926 +49 0.002239821 +50 3.490336e-05 +51 -0.001676997 +52 -0.003388897 +53 -0.003636939 +54 -0.00570623 +55 -0.007775521 +56 -0.007725556 +57 -0.01096665 +58 -0.01420774 +59 -0.0138777 +Maximum potential change = 0.0009176055 +Maximum charge distribution change = 0.001073263 + +Current early stop count is: 0 + +Starting outer iteration number: 580 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999513 +2 3.996766 +3 0 +4 3.999961 +5 3.996158 +6 0 +7 4.000505 +8 3.995233 +9 0 +10 4.001919 +11 3.993856 +12 0 +13 4.002614 +14 3.992055 +15 0 +16 4.003473 +17 3.989718 +18 0 +19 4.005407 +20 3.98624 +21 0 +22 4.008957 +23 3.980256 +24 0 +25 4.013147 +26 3.968308 +27 0 +28 4.017565 +29 3.938486 +30 0 +31 4.018485 +32 3.825678 +33 0 +34 4.007134 +35 3.037075 +36 0 +37 33.11986 +38 14.51312 +39 28.73972 +40 0 +41 14.11886 +42 28.59195 +43 0 +44 13.84442 +45 28.45227 +46 0 +47 13.78398 +48 28.41452 +49 0 +50 13.80447 +51 28.41922 +52 0 +53 13.81497 +54 28.42017 +55 0 +56 13.83116 +57 28.43045 +58 0 +59 13.83692 +60 28.44744 + +Charge difference profile (A^-1): +1 -0.0006645734 +2 0.002032692 +3 0 +4 -0.001104311 +5 0.002626958 +6 0 +7 -0.001656671 +8 0.00356515 +9 0 +10 -0.003062098 +11 0.004928766 +12 0 +13 -0.003766009 +14 0.006743582 +15 0 +16 -0.004615383 +17 0.009066803 +18 0 +19 -0.00655827 +20 0.01255862 +21 0 +22 -0.01010028 +23 0.01852861 +24 0 +25 -0.01429816 +26 0.03049034 +27 0 +28 -0.01870787 +29 0.06029878 +30 0 +31 -0.01963658 +32 0.1731209 +33 0 +34 -0.008276816 +35 0.9617095 +36 0 +37 -4.697292 +38 -0.696823 +39 -0.3143306 +40 0 +41 -0.3085134 +42 -0.1693764 +43 0 +44 -0.02811788 +45 -0.02688072 +46 0 +47 0.02637194 +48 0.008053318 +49 0 +50 0.01183056 +51 0.006168218 +52 0 +53 -0.00462635 +54 0.002404054 +55 0 +56 -0.01485747 +57 -0.005056515 +58 0 +59 -0.02657025 +60 -0.02486557 + + +Inner cycle number 1: +Max det_pot = 0.005840848 + +Inner cycle number 2: +Max det_pot = 0.001188057 + +Inner cycle number 3: +Max det_pot = 0.001074528 + +Inner cycle number 4: +Max det_pot = 0.0009714174 + +Inner cycle number 5: +Max det_pot = 0.0008778254 + +Inner cycle number 6: +Max det_pot = 0.0007929411 + +Inner cycle number 7: +Max det_pot = 0.0007160114 + +Inner cycle number 8: +Max det_pot = 0.000646338 + +Inner cycle number 9: +Max det_pot = 0.0005832748 + +Inner cycle number 10: +Max det_pot = 0.0005262263 + +Inner cycle number 11: +Max det_pot = 0.0004746447 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001451244 +1 -7.514907e-05 +2 -9.688403e-05 +3 -4.965261e-05 +4 0.0001862991 +5 0.0002877716 +6 0.0004737563 +7 0.0009265585 +8 0.001190244 +9 0.001567617 +10 0.00239067 +11 0.00294334 +12 0.003647568 +13 0.004908768 +14 0.005769798 +15 0.006806069 +16 0.008491108 +17 0.009503705 +18 0.01062768 +19 0.01246625 +20 0.01294181 +21 0.01322392 +22 0.01411673 +23 0.01204801 +24 0.00900388 +25 0.005928538 +26 -0.003409142 +27 -0.01523078 +28 -0.02855413 +29 -0.05465881 +30 -0.08556995 +31 -0.1206753 +32 -0.1847398 +33 -0.2563575 +34 -0.3366207 +35 -0.5391316 +36 -0.8884628 +37 -0.6253862 +38 -0.3479335 +39 -0.2585359 +40 -0.1691383 +41 -0.08212733 +42 -0.0522922 +43 -0.02245706 +44 -0.005748428 +45 2.010045e-05 +46 0.005788629 +47 0.004523402 +48 0.003385731 +49 0.002248059 +50 3.943904e-05 +51 -0.001673861 +52 -0.00338716 +53 -0.003639831 +54 -0.005711011 +55 -0.007782191 +56 -0.007735947 +57 -0.01097832 +58 -0.01422069 +59 -0.01389284 +Maximum potential change = 0.0009165145 +Maximum charge distribution change = 0.001078404 + +Current early stop count is: 0 + +Starting outer iteration number: 581 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999515 +2 3.996761 +3 0 +4 3.999964 +5 3.996152 +6 0 +7 4.000508 +8 3.995227 +9 0 +10 4.001924 +11 3.993851 +12 0 +13 4.002621 +14 3.992051 +15 0 +16 4.003482 +17 3.989715 +18 0 +19 4.00542 +20 3.986238 +21 0 +22 4.008974 +23 3.980255 +24 0 +25 4.013164 +26 3.968302 +27 0 +28 4.017579 +29 3.938464 +30 0 +31 4.018489 +32 3.82562 +33 0 +34 4.007126 +35 3.03694 +36 0 +37 33.119 +38 14.51215 +39 28.73948 +40 0 +41 14.11891 +42 28.59205 +43 0 +44 13.84451 +45 28.45234 +46 0 +47 13.78399 +48 28.41454 +49 0 +50 13.80445 +51 28.41921 +52 0 +53 13.81495 +54 28.42016 +55 0 +56 13.83114 +57 28.43044 +58 0 +59 13.8369 +60 28.44743 + +Charge difference profile (A^-1): +1 -0.0006669808 +2 0.002038096 +3 0 +4 -0.001106916 +5 0.002633107 +6 0 +7 -0.001659883 +8 0.00357148 +9 0 +10 -0.003066435 +11 0.004933599 +12 0 +13 -0.003772341 +14 0.006747591 +15 0 +16 -0.004624703 +17 0.009070233 +18 0 +19 -0.006571402 +20 0.01256076 +21 0 +22 -0.01011699 +23 0.01852956 +24 0 +25 -0.01431604 +26 0.03049668 +27 0 +28 -0.01872184 +29 0.06032103 +30 0 +31 -0.01964054 +32 0.1731788 +33 0 +34 -0.008268702 +35 0.9618446 +36 0 +37 -4.696429 +38 -0.6958477 +39 -0.3140881 +40 0 +41 -0.3085587 +42 -0.1694831 +43 0 +44 -0.02821368 +45 -0.02695537 +46 0 +47 0.02635952 +48 0.008034883 +49 0 +50 0.0118518 +51 0.006174189 +52 0 +53 -0.004603149 +54 0.002412688 +55 0 +56 -0.01484084 +57 -0.005048656 +58 0 +59 -0.02655444 +60 -0.02485543 + + +Inner cycle number 1: +Max det_pot = 0.0058376 + +Inner cycle number 2: +Max det_pot = 0.001186657 + +Inner cycle number 3: +Max det_pot = 0.001073255 + +Inner cycle number 4: +Max det_pot = 0.0009702615 + +Inner cycle number 5: +Max det_pot = 0.0008767766 + +Inner cycle number 6: +Max det_pot = 0.0007919903 + +Inner cycle number 7: +Max det_pot = 0.00071515 + +Inner cycle number 8: +Max det_pot = 0.0006455581 + +Inner cycle number 9: +Max det_pot = 0.0005825691 + +Inner cycle number 10: +Max det_pot = 0.0005255881 + +Inner cycle number 11: +Max det_pot = 0.0004740678 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001409147 +1 -7.069493e-05 +2 -9.252753e-05 +3 -4.515675e-05 +4 0.000191446 +5 0.0002931087 +6 0.0004795108 +7 0.0009332896 +8 0.001197412 +9 0.001575394 +10 0.002399627 +11 0.002952867 +12 0.003657631 +13 0.004919849 +14 0.005780742 +15 0.006816355 +16 0.008500852 +17 0.009510462 +18 0.01062995 +19 0.01246331 +20 0.01292906 +21 0.01319836 +22 0.01407628 +23 0.01198543 +24 0.008914587 +25 0.005809143 +26 -0.003568165 +27 -0.01543449 +28 -0.02880611 +29 -0.05496863 +30 -0.08594077 +31 -0.1211086 +32 -0.1852421 +33 -0.2569268 +34 -0.3372524 +35 -0.5398338 +36 -0.8892866 +37 -0.6260788 +38 -0.3485424 +39 -0.2590176 +40 -0.1694928 +41 -0.08235278 +42 -0.05245218 +43 -0.02255158 +44 -0.005788702 +45 -1.972483e-06 +46 0.005784757 +47 0.00452808 +48 0.003392188 +49 0.002256295 +50 4.398329e-05 +51 -0.001670715 +52 -0.003385414 +53 -0.003642711 +54 -0.005715781 +55 -0.007788851 +56 -0.007746328 +57 -0.01098998 +58 -0.01423362 +59 -0.01390797 +Maximum potential change = 0.0009154215 +Maximum charge distribution change = 0.001083668 + +Current early stop count is: 0 + +Starting outer iteration number: 582 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999518 +2 3.996756 +3 0 +4 3.999967 +5 3.996146 +6 0 +7 4.000511 +8 3.995222 +9 0 +10 4.001928 +11 3.993847 +12 0 +13 4.002627 +14 3.992048 +15 0 +16 4.003491 +17 3.989712 +18 0 +19 4.005433 +20 3.986237 +21 0 +22 4.008991 +23 3.980256 +24 0 +25 4.013182 +26 3.968297 +27 0 +28 4.017593 +29 3.938443 +30 0 +31 4.018493 +32 3.825564 +33 0 +34 4.007118 +35 3.036807 +36 0 +37 33.11813 +38 14.51117 +39 28.73923 +40 0 +41 14.11895 +42 28.59216 +43 0 +44 13.84461 +45 28.45242 +46 0 +47 13.784 +48 28.41455 +49 0 +50 13.80443 +51 28.41921 +52 0 +53 13.81493 +54 28.42015 +55 0 +56 13.83113 +57 28.43043 +58 0 +59 13.83689 +60 28.44742 + +Charge difference profile (A^-1): +1 -0.0006694064 +2 0.002042844 +3 0 +4 -0.001109546 +5 0.002638409 +6 0 +7 -0.001663125 +8 0.003576812 +9 0 +10 -0.003070799 +11 0.004937533 +12 0 +13 -0.003778704 +14 0.006750598 +15 0 +16 -0.004634059 +17 0.009072396 +18 0 +19 -0.006584565 +20 0.01256148 +21 0 +22 -0.01013372 +23 0.01852922 +24 0 +25 -0.01433391 +26 0.03050151 +27 0 +28 -0.01873581 +29 0.06034142 +30 0 +31 -0.0196445 +32 0.1732346 +33 0 +34 -0.008260595 +35 0.9619777 +36 0 +37 -4.69556 +38 -0.6948676 +39 -0.313844 +40 0 +41 -0.3086025 +42 -0.1695891 +43 0 +44 -0.02830932 +45 -0.02702999 +46 0 +47 0.02634706 +48 0.008016412 +49 0 +50 0.01187304 +51 0.006180159 +52 0 +53 -0.004579947 +54 0.002421322 +55 0 +56 -0.01482416 +57 -0.005040767 +58 0 +59 -0.02653863 +60 -0.02484531 + + +Inner cycle number 1: +Max det_pot = 0.005834371 + +Inner cycle number 2: +Max det_pot = 0.001185254 + +Inner cycle number 3: +Max det_pot = 0.001071979 + +Inner cycle number 4: +Max det_pot = 0.0009691033 + +Inner cycle number 5: +Max det_pot = 0.0008757258 + +Inner cycle number 6: +Max det_pot = 0.0007910376 + +Inner cycle number 7: +Max det_pot = 0.000714287 + +Inner cycle number 8: +Max det_pot = 0.0006447767 + +Inner cycle number 9: +Max det_pot = 0.0005818621 + +Inner cycle number 10: +Max det_pot = 0.0005249487 + +Inner cycle number 11: +Max det_pot = 0.0004734898 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001366923 +1 -6.623464e-05 +2 -8.815702e-05 +3 -4.064743e-05 +4 0.0001965969 +5 0.0002984591 +6 0.0004852778 +7 0.0009400219 +8 0.00120459 +9 0.001583177 +10 0.002408578 +11 0.00296239 +12 0.003667683 +13 0.004930898 +14 0.005791652 +15 0.00682659 +16 0.008510513 +17 0.009517123 +18 0.0106321 +19 0.0124602 +20 0.01291612 +21 0.01317257 +22 0.01403555 +23 0.01192255 +24 0.008824982 +25 0.005689407 +26 -0.003727509 +27 -0.01563851 +28 -0.02905837 +29 -0.05527865 +30 -0.0863117 +31 -0.1215419 +32 -0.1857443 +33 -0.2574957 +34 -0.3378838 +35 -0.5405354 +36 -0.8901094 +37 -0.6267705 +38 -0.3491511 +39 -0.2594992 +40 -0.1698474 +41 -0.08257845 +42 -0.05261235 +43 -0.02264626 +44 -0.005829101 +45 -2.413775e-05 +46 0.005780826 +47 0.004532732 +48 0.00339863 +49 0.002264529 +50 4.85361e-05 +51 -0.00166756 +52 -0.003383656 +53 -0.003645581 +54 -0.005720541 +55 -0.0077955 +56 -0.007756699 +57 -0.01100162 +58 -0.01424655 +59 -0.01392309 +Maximum potential change = 0.0009143263 +Maximum charge distribution change = 0.001088989 + +Current early stop count is: 0 + +Starting outer iteration number: 583 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99952 +2 3.996752 +3 0 +4 3.999969 +5 3.996142 +6 0 +7 4.000515 +8 3.995217 +9 0 +10 4.001932 +11 3.993844 +12 0 +13 4.002633 +14 3.992046 +15 0 +16 4.003501 +17 3.989711 +18 0 +19 4.005446 +20 3.986238 +21 0 +22 4.009008 +23 3.980257 +24 0 +25 4.0132 +26 3.968293 +27 0 +28 4.017607 +29 3.938424 +30 0 +31 4.018497 +32 3.82551 +33 0 +34 4.00711 +35 3.036676 +36 0 +37 33.11725 +38 14.51018 +39 28.73899 +40 0 +41 14.11899 +42 28.59226 +43 0 +44 13.84471 +45 28.45249 +46 0 +47 13.78401 +48 28.41457 +49 0 +50 13.80441 +51 28.4192 +52 0 +53 13.8149 +54 28.42014 +55 0 +56 13.83111 +57 28.43042 +58 0 +59 13.83687 +60 28.44741 + +Charge difference profile (A^-1): +1 -0.0006718478 +2 0.002047091 +3 0 +4 -0.001112198 +5 0.002643068 +6 0 +7 -0.001666393 +8 0.003581389 +9 0 +10 -0.003075188 +11 0.004940787 +12 0 +13 -0.003785094 +14 0.006752846 +15 0 +16 -0.004643445 +17 0.009073602 +18 0 +19 -0.006597752 +20 0.01256111 +21 0 +22 -0.01015044 +23 0.01852791 +24 0 +25 -0.01435177 +26 0.03050522 +27 0 +28 -0.01874976 +29 0.06036043 +30 0 +31 -0.01964845 +32 0.1732887 +33 0 +34 -0.008252485 +35 0.9621092 +36 0 +37 -4.694684 +38 -0.6938827 +39 -0.3135981 +40 0 +41 -0.3086449 +42 -0.1696946 +43 0 +44 -0.02840482 +45 -0.02710458 +46 0 +47 0.02633454 +48 0.0079979 +49 0 +50 0.01189428 +51 0.00618612 +52 0 +53 -0.004556754 +54 0.002429954 +55 0 +56 -0.01480747 +57 -0.005032863 +58 0 +59 -0.02652282 +60 -0.02483519 + + +Inner cycle number 1: +Max det_pot = 0.005831161 + +Inner cycle number 2: +Max det_pot = 0.001183847 + +Inner cycle number 3: +Max det_pot = 0.001070701 + +Inner cycle number 4: +Max det_pot = 0.0009679428 + +Inner cycle number 5: +Max det_pot = 0.0008746729 + +Inner cycle number 6: +Max det_pot = 0.000790083 + +Inner cycle number 7: +Max det_pot = 0.0007134222 + +Inner cycle number 8: +Max det_pot = 0.0006439938 + +Inner cycle number 9: +Max det_pot = 0.0005811536 + +Inner cycle number 10: +Max det_pot = 0.000524308 + +Inner cycle number 11: +Max det_pot = 0.0004729106 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001324582 +1 -6.176947e-05 +2 -8.37731e-05 +3 -3.612537e-05 +4 0.0002017502 +5 0.0003038219 +6 0.0004910562 +7 0.0009467533 +8 0.001211776 +9 0.001590966 +10 0.00241752 +11 0.002971908 +12 0.003677722 +13 0.004941914 +14 0.005802526 +15 0.006836772 +16 0.008520087 +17 0.009523687 +18 0.01063412 +19 0.01245691 +20 0.01290299 +21 0.01314656 +22 0.01399454 +23 0.01185938 +24 0.008735065 +25 0.005569326 +26 -0.003887175 +27 -0.01584282 +28 -0.02931091 +29 -0.05558887 +30 -0.08668275 +31 -0.1219752 +32 -0.1862463 +33 -0.2580644 +34 -0.3385146 +35 -0.5412363 +36 -0.8909312 +37 -0.6274615 +38 -0.3497596 +39 -0.2599808 +40 -0.170202 +41 -0.08280431 +42 -0.0527727 +43 -0.0227411 +44 -0.005869625 +45 -4.639538e-05 +46 0.005776834 +47 0.004537358 +48 0.003405059 +49 0.002272761 +50 5.309744e-05 +51 -0.001664395 +52 -0.003381887 +53 -0.003648439 +54 -0.00572529 +55 -0.00780214 +56 -0.00776706 +57 -0.01101326 +58 -0.01425946 +59 -0.01393818 +Maximum potential change = 0.0009132289 +Maximum charge distribution change = 0.001094365 + +Current early stop count is: 0 + +Starting outer iteration number: 584 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999523 +2 3.996748 +3 0 +4 3.999972 +5 3.996138 +6 0 +7 4.000518 +8 3.995213 +9 0 +10 4.001937 +11 3.993841 +12 0 +13 4.00264 +14 3.992044 +15 0 +16 4.00351 +17 3.989711 +18 0 +19 4.005459 +20 3.986239 +21 0 +22 4.009024 +23 3.980259 +24 0 +25 4.013218 +26 3.968291 +27 0 +28 4.017621 +29 3.938407 +30 0 +31 4.018501 +32 3.825457 +33 0 +34 4.007101 +35 3.036546 +36 0 +37 33.11637 +38 14.50919 +39 28.73874 +40 0 +41 14.11903 +42 28.59237 +43 0 +44 13.8448 +45 28.45257 +46 0 +47 13.78403 +48 28.41459 +49 0 +50 13.80439 +51 28.4192 +52 0 +53 13.81488 +54 28.42013 +55 0 +56 13.83109 +57 28.43041 +58 0 +59 13.83685 +60 28.4474 + +Charge difference profile (A^-1): +1 -0.0006743028 +2 0.002050924 +3 0 +4 -0.00111487 +5 0.0026472 +6 0 +7 -0.001669684 +8 0.003585348 +9 0 +10 -0.003079598 +11 0.004943481 +12 0 +13 -0.003791507 +14 0.006754473 +15 0 +16 -0.004652858 +17 0.009074029 +18 0 +19 -0.006610961 +20 0.01255988 +21 0 +22 -0.01016717 +23 0.01852581 +24 0 +25 -0.01436961 +26 0.03050803 +27 0 +28 -0.01876369 +29 0.06037831 +30 0 +31 -0.01965238 +32 0.1733416 +33 0 +34 -0.008244367 +35 0.9622394 +36 0 +37 -4.693801 +38 -0.6928929 +39 -0.3133505 +40 0 +41 -0.3086857 +42 -0.1697996 +43 0 +44 -0.02850017 +45 -0.02717912 +46 0 +47 0.02632196 +48 0.007979348 +49 0 +50 0.01191549 +51 0.006192067 +52 0 +53 -0.004533573 +54 0.00243858 +55 0 +56 -0.01479076 +57 -0.005024953 +58 0 +59 -0.02650702 +60 -0.02482509 + + +Inner cycle number 1: +Max det_pot = 0.005827969 + +Inner cycle number 2: +Max det_pot = 0.001182438 + +Inner cycle number 3: +Max det_pot = 0.001069421 + +Inner cycle number 4: +Max det_pot = 0.0009667799 + +Inner cycle number 5: +Max det_pot = 0.0008736178 + +Inner cycle number 6: +Max det_pot = 0.0007891265 + +Inner cycle number 7: +Max det_pot = 0.0007125557 + +Inner cycle number 8: +Max det_pot = 0.0006432092 + +Inner cycle number 9: +Max det_pot = 0.0005804438 + +Inner cycle number 10: +Max det_pot = 0.000523666 + +Inner cycle number 11: +Max det_pot = 0.0004723303 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001282131 +1 -5.730039e-05 +2 -7.937641e-05 +3 -3.159131e-05 +4 0.0002069047 +5 0.0003091965 +6 0.0004968454 +7 0.0009534825 +8 0.00121897 +9 0.001598759 +10 0.002426451 +11 0.002981422 +12 0.003687748 +13 0.004952895 +14 0.005813363 +15 0.0068469 +16 0.008529573 +17 0.009530152 +18 0.01063602 +19 0.01245344 +20 0.01288966 +21 0.01312032 +22 0.01395325 +23 0.01179593 +24 0.008644835 +25 0.005448901 +26 -0.004047164 +27 -0.01604743 +28 -0.02956375 +29 -0.0558993 +30 -0.08705391 +31 -0.1224086 +32 -0.1867482 +33 -0.2586327 +34 -0.339145 +35 -0.5419366 +36 -0.891752 +37 -0.6281516 +38 -0.3503678 +39 -0.2604622 +40 -0.1705566 +41 -0.08303038 +42 -0.05293324 +43 -0.0228361 +44 -0.005910272 +45 -6.874539e-05 +46 0.005772781 +47 0.004541958 +48 0.003411474 +49 0.00228099 +50 5.766727e-05 +51 -0.00166122 +52 -0.003380108 +53 -0.003651287 +54 -0.005730028 +55 -0.007808769 +56 -0.007777412 +57 -0.01102488 +58 -0.01427235 +59 -0.01395327 +Maximum potential change = 0.0009121292 +Maximum charge distribution change = 0.001099799 + +Current early stop count is: 0 + +Starting outer iteration number: 585 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999525 +2 3.996744 +3 0 +4 3.999975 +5 3.996134 +6 0 +7 4.000521 +8 3.99521 +9 0 +10 4.001941 +11 3.993839 +12 0 +13 4.002646 +14 3.992043 +15 0 +16 4.003519 +17 3.989711 +18 0 +19 4.005473 +20 3.986241 +21 0 +22 4.009041 +23 3.980262 +24 0 +25 4.013236 +26 3.968289 +27 0 +28 4.017635 +29 3.93839 +30 0 +31 4.018505 +32 3.825405 +33 0 +34 4.007093 +35 3.036417 +36 0 +37 33.11548 +38 14.5082 +39 28.73849 +40 0 +41 14.11907 +42 28.59247 +43 0 +44 13.8449 +45 28.45264 +46 0 +47 13.78404 +48 28.41461 +49 0 +50 13.80436 +51 28.41919 +52 0 +53 13.81486 +54 28.42012 +55 0 +56 13.83108 +57 28.43041 +58 0 +59 13.83684 +60 28.44738 + +Charge difference profile (A^-1): +1 -0.0006767704 +2 0.002054379 +3 0 +4 -0.00111756 +5 0.002650847 +6 0 +7 -0.001672998 +8 0.003588735 +9 0 +10 -0.003084029 +11 0.004945654 +12 0 +13 -0.003797944 +14 0.006755522 +15 0 +16 -0.004662297 +17 0.009073735 +18 0 +19 -0.006624189 +20 0.01255783 +21 0 +22 -0.0101839 +23 0.01852297 +24 0 +25 -0.01438743 +26 0.03050997 +27 0 +28 -0.0187776 +29 0.06039515 +30 0 +31 -0.0196563 +32 0.1733933 +33 0 +34 -0.008236239 +35 0.9623683 +36 0 +37 -4.69291 +38 -0.6918981 +39 -0.3131012 +40 0 +41 -0.3087251 +42 -0.1699039 +43 0 +44 -0.02859536 +45 -0.02725363 +46 0 +47 0.02630934 +48 0.007960753 +49 0 +50 0.01193667 +51 0.006197997 +52 0 +53 -0.004510408 +54 0.002447198 +55 0 +56 -0.01477406 +57 -0.005017045 +58 0 +59 -0.02649123 +60 -0.024815 + + +Inner cycle number 1: +Max det_pot = 0.005824796 + +Inner cycle number 2: +Max det_pot = 0.001181026 + +Inner cycle number 3: +Max det_pot = 0.001068137 + +Inner cycle number 4: +Max det_pot = 0.0009656145 + +Inner cycle number 5: +Max det_pot = 0.0008725605 + +Inner cycle number 6: +Max det_pot = 0.000788168 + +Inner cycle number 7: +Max det_pot = 0.0007116873 + +Inner cycle number 8: +Max det_pot = 0.0006424231 + +Inner cycle number 9: +Max det_pot = 0.0005797324 + +Inner cycle number 10: +Max det_pot = 0.0005230227 + +Inner cycle number 11: +Max det_pot = 0.0004717488 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000123958 +1 -5.282825e-05 +2 -7.496757e-05 +3 -2.704596e-05 +4 0.0002120594 +5 0.000314582 +6 0.0005026443 +7 0.0009602081 +8 0.001226171 +9 0.001606556 +10 0.002435371 +11 0.00299093 +12 0.00369776 +13 0.004963839 +14 0.005824163 +15 0.006856973 +16 0.008538969 +17 0.009536517 +18 0.01063778 +19 0.0124498 +20 0.01287614 +21 0.01309384 +22 0.01391169 +23 0.01173217 +24 0.008554291 +25 0.005328129 +26 -0.004207474 +27 -0.01625235 +28 -0.02981687 +29 -0.05620993 +30 -0.08742518 +31 -0.122842 +32 -0.18725 +33 -0.2592007 +34 -0.339775 +35 -0.5426362 +36 -0.8925718 +37 -0.6288409 +38 -0.3509758 +39 -0.2609435 +40 -0.1709112 +41 -0.08325665 +42 -0.05309395 +43 -0.02293126 +44 -0.005951044 +45 -9.118779e-05 +46 0.005768669 +47 0.004546532 +48 0.003417875 +49 0.002289217 +50 6.224556e-05 +51 -0.001658036 +52 -0.003378318 +53 -0.003654123 +54 -0.005734756 +55 -0.007815389 +56 -0.007787753 +57 -0.01103649 +58 -0.01428524 +59 -0.01396833 +Maximum potential change = 0.0009110273 +Maximum charge distribution change = 0.001105279 + +Current early stop count is: 0 + +Starting outer iteration number: 586 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999528 +2 3.996741 +3 0 +4 3.999977 +5 3.996131 +6 0 +7 4.000525 +8 3.995207 +9 0 +10 4.001946 +11 3.993838 +12 0 +13 4.002653 +14 3.992043 +15 0 +16 4.003529 +17 3.989712 +18 0 +19 4.005486 +20 3.986244 +21 0 +22 4.009058 +23 3.980266 +24 0 +25 4.013254 +26 3.968288 +27 0 +28 4.017649 +29 3.938374 +30 0 +31 4.018509 +32 3.825355 +33 0 +34 4.007085 +35 3.036289 +36 0 +37 33.11458 +38 14.5072 +39 28.73824 +40 0 +41 14.11911 +42 28.59258 +43 0 +44 13.84499 +45 28.45272 +46 0 +47 13.78405 +48 28.41463 +49 0 +50 13.80434 +51 28.41918 +52 0 +53 13.81483 +54 28.42011 +55 0 +56 13.83106 +57 28.4304 +58 0 +59 13.83682 +60 28.44737 + +Charge difference profile (A^-1): +1 -0.0006792503 +2 0.002057419 +3 0 +4 -0.001120269 +5 0.002653945 +6 0 +7 -0.001676335 +8 0.003591451 +9 0 +10 -0.003088482 +11 0.004947209 +12 0 +13 -0.003804403 +14 0.006755889 +15 0 +16 -0.004671764 +17 0.009072587 +18 0 +19 -0.00663744 +20 0.01255477 +21 0 +22 -0.01020064 +23 0.0185192 +24 0 +25 -0.01440524 +26 0.03051077 +27 0 +28 -0.01879149 +29 0.06041064 +30 0 +31 -0.0196602 +32 0.1734434 +33 0 +34 -0.008228107 +35 0.9624956 +36 0 +37 -4.692013 +38 -0.6908984 +39 -0.3128501 +40 0 +41 -0.3087629 +42 -0.1700077 +43 0 +44 -0.02869039 +45 -0.02732809 +46 0 +47 0.02629666 +48 0.007942116 +49 0 +50 0.01195783 +51 0.006203908 +52 0 +53 -0.004487264 +54 0.002455803 +55 0 +56 -0.01475738 +57 -0.005009151 +58 0 +59 -0.02647545 +60 -0.02480492 + + +Inner cycle number 1: +Max det_pot = 0.005821642 + +Inner cycle number 2: +Max det_pot = 0.001179611 + +Inner cycle number 3: +Max det_pot = 0.001066851 + +Inner cycle number 4: +Max det_pot = 0.0009644467 + +Inner cycle number 5: +Max det_pot = 0.000871501 + +Inner cycle number 6: +Max det_pot = 0.0007872075 + +Inner cycle number 7: +Max det_pot = 0.0007108172 + +Inner cycle number 8: +Max det_pot = 0.0006416353 + +Inner cycle number 9: +Max det_pot = 0.0005790196 + +Inner cycle number 10: +Max det_pot = 0.0005223781 + +Inner cycle number 11: +Max det_pot = 0.0004711661 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001196938 +1 -4.835404e-05 +2 -7.054727e-05 +3 -2.249009e-05 +4 0.000217213 +5 0.0003199777 +6 0.0005084521 +7 0.0009669284 +8 0.001233379 +9 0.001614356 +10 0.002444277 +11 0.003000431 +12 0.003707756 +13 0.004974745 +14 0.005834924 +15 0.006866989 +16 0.008548273 +17 0.009542781 +18 0.01063942 +19 0.01244598 +20 0.01286242 +21 0.01306714 +22 0.01386984 +23 0.01166813 +24 0.008463433 +25 0.005207009 +26 -0.004368107 +27 -0.01645757 +28 -0.03007029 +29 -0.05652076 +30 -0.08779658 +31 -0.1232755 +32 -0.1877516 +33 -0.2597684 +34 -0.3404045 +35 -0.5433352 +36 -0.8933906 +37 -0.6295294 +38 -0.3515836 +39 -0.2614248 +40 -0.1712659 +41 -0.08348312 +42 -0.05325485 +43 -0.02302658 +44 -0.005991941 +45 -0.0001137226 +46 0.005764496 +47 0.00455108 +48 0.003424261 +49 0.002297442 +50 6.683229e-05 +51 -0.001654843 +52 -0.003376517 +53 -0.003656948 +54 -0.005739473 +55 -0.007821998 +56 -0.007798084 +57 -0.01104809 +58 -0.0142981 +59 -0.01398339 +Maximum potential change = 0.000909923 +Maximum charge distribution change = 0.001110776 + +Current early stop count is: 0 + +Starting outer iteration number: 587 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99953 +2 3.996739 +3 0 +4 3.99998 +5 3.996129 +6 0 +7 4.000528 +8 3.995206 +9 0 +10 4.00195 +11 3.993838 +12 0 +13 4.002659 +14 3.992044 +15 0 +16 4.003538 +17 3.989715 +18 0 +19 4.005499 +20 3.986249 +21 0 +22 4.009075 +23 3.980272 +24 0 +25 4.013271 +26 3.96829 +27 0 +28 4.017663 +29 3.938362 +30 0 +31 4.018513 +32 3.82531 +33 0 +34 4.007077 +35 3.036166 +36 0 +37 33.11368 +38 14.5062 +39 28.73799 +40 0 +41 14.11915 +42 28.59268 +43 0 +44 13.84509 +45 28.45279 +46 0 +47 13.78406 +48 28.41465 +49 0 +50 13.80432 +51 28.41918 +52 0 +53 13.81481 +54 28.42011 +55 0 +56 13.83104 +57 28.43039 +58 0 +59 13.83681 +60 28.44736 + +Charge difference profile (A^-1): +1 -0.0006817464 +2 0.002059656 +3 0 +4 -0.001123005 +5 0.002655875 +6 0 +7 -0.001679708 +8 0.003592632 +9 0 +10 -0.003092964 +11 0.004947318 +12 0 +13 -0.003810897 +14 0.006754663 +15 0 +16 -0.00468128 +17 0.009069431 +18 0 +19 -0.006650736 +20 0.01254915 +21 0 +22 -0.01021739 +23 0.01851295 +24 0 +25 -0.01442306 +26 0.03050828 +27 0 +28 -0.01880542 +29 0.06042247 +30 0 +31 -0.01966416 +32 0.173489 +33 0 +34 -0.008220008 +35 0.9626188 +36 0 +37 -4.691108 +38 -0.6898939 +39 -0.3125973 +40 0 +41 -0.3087993 +42 -0.1701109 +43 0 +44 -0.02878522 +45 -0.02740248 +46 0 +47 0.02628396 +48 0.007923439 +49 0 +50 0.01197895 +51 0.006209797 +52 0 +53 -0.004464165 +54 0.002464378 +55 0 +56 -0.01474081 +57 -0.005001313 +58 0 +59 -0.0264597 +60 -0.02479484 + + +Inner cycle number 1: +Max det_pot = 0.005818521 + +Inner cycle number 2: +Max det_pot = 0.001178194 + +Inner cycle number 3: +Max det_pot = 0.001065563 + +Inner cycle number 4: +Max det_pot = 0.0009632766 + +Inner cycle number 5: +Max det_pot = 0.0008704394 + +Inner cycle number 6: +Max det_pot = 0.0007862452 + +Inner cycle number 7: +Max det_pot = 0.0007099453 + +Inner cycle number 8: +Max det_pot = 0.000640846 + +Inner cycle number 9: +Max det_pot = 0.0005783054 + +Inner cycle number 10: +Max det_pot = 0.0005217322 + +Inner cycle number 11: +Max det_pot = 0.0004705823 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001154217 +1 -4.388027e-05 +2 -6.611634e-05 +3 -1.792473e-05 +4 0.0002223619 +5 0.0003253825 +6 0.0005142675 +7 0.0009736386 +8 0.001240591 +9 0.001622158 +10 0.002453166 +11 0.003009923 +12 0.003717736 +13 0.004985608 +14 0.005845645 +15 0.006876948 +16 0.008557477 +17 0.009548941 +18 0.01064092 +19 0.01244197 +20 0.0128485 +21 0.0130402 +22 0.0138277 +23 0.01160379 +24 0.008372259 +25 0.00508553 +26 -0.004529064 +27 -0.01666309 +28 -0.03032401 +29 -0.0568318 +30 -0.08816809 +31 -0.123709 +32 -0.1882531 +33 -0.2603358 +34 -0.3410336 +35 -0.5440335 +36 -0.8942085 +37 -0.630217 +38 -0.3521911 +39 -0.2619059 +40 -0.1716207 +41 -0.0837098 +42 -0.05341593 +43 -0.02312206 +44 -0.006032962 +45 -0.0001363498 +46 0.005760262 +47 0.004555601 +48 0.003430633 +49 0.002305665 +50 7.142742e-05 +51 -0.001651639 +52 -0.003374706 +53 -0.003659762 +54 -0.00574418 +55 -0.007828597 +56 -0.007808405 +57 -0.01105968 +58 -0.01431096 +59 -0.01399842 +Maximum potential change = 0.0009088166 +Maximum charge distribution change = 0.001116145 + +Current early stop count is: 0 + +Starting outer iteration number: 588 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999533 +2 3.996742 +3 0 +4 3.999983 +5 3.996136 +6 0 +7 4.000532 +8 3.995217 +9 0 +10 4.001955 +11 3.993849 +12 0 +13 4.002666 +14 3.992058 +15 0 +16 4.003548 +17 3.989735 +18 0 +19 4.005513 +20 3.986277 +21 0 +22 4.009092 +23 3.9803 +24 0 +25 4.01329 +26 3.968323 +27 0 +28 4.017677 +29 3.938383 +30 0 +31 4.018517 +32 3.825304 +33 0 +34 4.00707 +35 3.036077 +36 0 +37 33.11277 +38 14.50519 +39 28.73773 +40 0 +41 14.11918 +42 28.59278 +43 0 +44 13.84518 +45 28.45287 +46 0 +47 13.78408 +48 28.41467 +49 0 +50 13.8043 +51 28.41917 +52 0 +53 13.81479 +54 28.4201 +55 0 +56 13.83103 +57 28.43038 +58 0 +59 13.83679 +60 28.44735 + +Charge difference profile (A^-1): +1 -0.000684355 +2 0.002056419 +3 0 +4 -0.001125909 +5 0.002649197 +6 0 +7 -0.001683327 +8 0.003581776 +9 0 +10 -0.003097615 +11 0.004935853 +12 0 +13 -0.003817593 +14 0.006740768 +15 0 +16 -0.004691151 +17 0.009050319 +18 0 +19 -0.006664408 +20 0.01252192 +21 0 +22 -0.01023447 +23 0.01848525 +24 0 +25 -0.01444121 +26 0.03047609 +27 0 +28 -0.01882009 +29 0.06040224 +30 0 +31 -0.01966893 +32 0.1734947 +33 0 +34 -0.008212461 +35 0.9627074 +36 0 +37 -4.6902 +38 -0.6888867 +39 -0.3123438 +40 0 +41 -0.3088342 +42 -0.1702135 +43 0 +44 -0.02887993 +45 -0.02747684 +46 0 +47 0.0262712 +48 0.007904818 +49 0 +50 0.0120007 +51 0.006216054 +52 0 +53 -0.004440964 +54 0.002472901 +55 0 +56 -0.01472443 +57 -0.004993579 +58 0 +59 -0.02644411 +60 -0.02478489 + + +Inner cycle number 1: +Max det_pot = 0.005815586 + +Inner cycle number 2: +Max det_pot = 0.001176776 + +Inner cycle number 3: +Max det_pot = 0.001064274 + +Inner cycle number 4: +Max det_pot = 0.0009621065 + +Inner cycle number 5: +Max det_pot = 0.0008693778 + +Inner cycle number 6: +Max det_pot = 0.0007852828 + +Inner cycle number 7: +Max det_pot = 0.0007090735 + +Inner cycle number 8: +Max det_pot = 0.0006400567 + +Inner cycle number 9: +Max det_pot = 0.0005775913 + +Inner cycle number 10: +Max det_pot = 0.0005210863 + +Inner cycle number 11: +Max det_pot = 0.0004699985 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001111464 +1 -3.942751e-05 +2 -6.167756e-05 +3 -1.335429e-05 +4 0.0002274737 +5 0.0003307923 +6 0.0005200842 +7 0.0009802932 +8 0.001247802 +9 0.001629955 +10 0.002461993 +11 0.003019403 +12 0.003727692 +13 0.004996379 +14 0.00585632 +15 0.006886839 +16 0.008566522 +17 0.009554992 +18 0.01064228 +19 0.01243769 +20 0.01283438 +21 0.01301302 +22 0.01378519 +23 0.01153915 +24 0.008280757 +25 0.00496358 +26 -0.004690356 +27 -0.01686893 +28 -0.03057815 +29 -0.05714305 +30 -0.08853974 +31 -0.1241427 +32 -0.1887545 +33 -0.260903 +34 -0.3416624 +35 -0.5447314 +36 -0.8950253 +37 -0.6309039 +38 -0.3527983 +39 -0.2623869 +40 -0.1719754 +41 -0.08393667 +42 -0.05357718 +43 -0.0232177 +44 -0.006074107 +45 -0.0001590695 +46 0.005755968 +47 0.004560096 +48 0.003436991 +49 0.002313887 +50 7.603114e-05 +51 -0.001648426 +52 -0.003372884 +53 -0.003662566 +54 -0.005748876 +55 -0.007835187 +56 -0.007818716 +57 -0.01107126 +58 -0.0143238 +59 -0.01401344 +Maximum potential change = 0.0009077101 +Maximum charge distribution change = 0.00111912 + +Current early stop count is: 0 + +Starting outer iteration number: 589 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999535 +2 3.996736 +3 0 +4 3.999986 +5 3.996127 +6 0 +7 4.000535 +8 3.995206 +9 0 +10 4.001959 +11 3.993839 +12 0 +13 4.002672 +14 3.992049 +15 0 +16 4.003558 +17 3.989725 +18 0 +19 4.005526 +20 3.986264 +21 0 +22 4.009108 +23 3.980287 +24 0 +25 4.013307 +26 3.968298 +27 0 +28 4.01769 +29 3.938343 +30 0 +31 4.018521 +32 3.825223 +33 0 +34 4.007061 +35 3.035924 +36 0 +37 33.11185 +38 14.50417 +39 28.73748 +40 0 +41 14.11921 +42 28.59289 +43 0 +44 13.84528 +45 28.45294 +46 0 +47 13.78409 +48 28.41468 +49 0 +50 13.80428 +51 28.41917 +52 0 +53 13.81477 +54 28.42009 +55 0 +56 13.83101 +57 28.43037 +58 0 +59 13.83678 +60 28.44734 + +Charge difference profile (A^-1): +1 -0.0006868271 +2 0.002062488 +3 0 +4 -0.001128596 +5 0.002657658 +6 0 +7 -0.001686595 +8 0.003592625 +9 0 +10 -0.003102069 +11 0.004945514 +12 0 +13 -0.003824037 +14 0.006749888 +15 0 +16 -0.004700482 +17 0.009060027 +18 0 +19 -0.006677494 +20 0.01253468 +21 0 +22 -0.01025102 +23 0.0184977 +24 0 +25 -0.01445878 +26 0.03050044 +27 0 +28 -0.01883334 +29 0.06044194 +30 0 +31 -0.01967216 +32 0.1735757 +33 0 +34 -0.00820393 +35 0.9628608 +36 0 +37 -4.689277 +38 -0.6878705 +39 -0.3120867 +40 0 +41 -0.3088674 +42 -0.1703155 +43 0 +44 -0.02897465 +45 -0.0275513 +46 0 +47 0.02625826 +48 0.007886028 +49 0 +50 0.01202164 +51 0.006221859 +52 0 +53 -0.004417747 +54 0.002481582 +55 0 +56 -0.0147073 +57 -0.004985427 +58 0 +59 -0.02642826 +60 -0.02477485 + + +Inner cycle number 1: +Max det_pot = 0.00581243 + +Inner cycle number 2: +Max det_pot = 0.001175349 + +Inner cycle number 3: +Max det_pot = 0.001062978 + +Inner cycle number 4: +Max det_pot = 0.0009609296 + +Inner cycle number 5: +Max det_pot = 0.0008683101 + +Inner cycle number 6: +Max det_pot = 0.0007843148 + +Inner cycle number 7: +Max det_pot = 0.0007081967 + +Inner cycle number 8: +Max det_pot = 0.0006392628 + +Inner cycle number 9: +Max det_pot = 0.000576873 + +Inner cycle number 10: +Max det_pot = 0.0005204368 + +Inner cycle number 11: +Max det_pot = 0.0004694113 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.000106863 +1 -3.495554e-05 +2 -5.722873e-05 +3 -8.774002e-06 +4 0.0002326136 +5 0.0003362108 +6 0.0005259096 +7 0.0009869851 +8 0.001255018 +9 0.001637755 +10 0.002470849 +11 0.003028874 +12 0.003737633 +13 0.005007156 +14 0.005866955 +15 0.006896674 +16 0.008575531 +17 0.009560939 +18 0.01064351 +19 0.01243331 +20 0.01282006 +21 0.01298562 +22 0.01374249 +23 0.01147422 +24 0.008188945 +25 0.004841401 +26 -0.004851967 +27 -0.01707506 +28 -0.03083246 +29 -0.0574545 +30 -0.08891149 +31 -0.1245763 +32 -0.1892557 +33 -0.2614698 +34 -0.3422907 +35 -0.5454284 +36 -0.8958411 +37 -0.6315898 +38 -0.3534054 +39 -0.2628678 +40 -0.1723302 +41 -0.08416374 +42 -0.05373862 +43 -0.0233135 +44 -0.006115377 +45 -0.0001818817 +46 0.005751613 +47 0.004564565 +48 0.003443335 +49 0.002322105 +50 8.064316e-05 +51 -0.001645204 +52 -0.003371051 +53 -0.003665358 +54 -0.005753562 +55 -0.007841765 +56 -0.007829017 +57 -0.01108282 +58 -0.01433663 +59 -0.01402845 +Maximum potential change = 0.0009065973 +Maximum charge distribution change = 0.00112914 + +Current early stop count is: 0 + +Starting outer iteration number: 590 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999538 +2 3.996736 +3 0 +4 3.999989 +5 3.996128 +6 0 +7 4.000538 +8 3.995207 +9 0 +10 4.001964 +11 3.993841 +12 0 +13 4.002679 +14 3.992052 +15 0 +16 4.003567 +17 3.989731 +18 0 +19 4.005539 +20 3.986273 +21 0 +22 4.009125 +23 3.980296 +24 0 +25 4.013325 +26 3.968303 +27 0 +28 4.017704 +29 3.938335 +30 0 +31 4.018525 +32 3.825181 +33 0 +34 4.007053 +35 3.035805 +36 0 +37 33.11092 +38 14.50315 +39 28.73722 +40 0 +41 14.11925 +42 28.59299 +43 0 +44 13.84537 +45 28.45301 +46 0 +47 13.7841 +48 28.4147 +49 0 +50 13.80426 +51 28.41916 +52 0 +53 13.81474 +54 28.42008 +55 0 +56 13.83099 +57 28.43037 +58 0 +59 13.83676 +60 28.44733 + +Charge difference profile (A^-1): +1 -0.0006893992 +2 0.002062716 +3 0 +4 -0.001131438 +5 0.002657135 +6 0 +7 -0.001690088 +8 0.003591165 +9 0 +10 -0.003106672 +11 0.004943507 +12 0 +13 -0.003830663 +14 0.006746151 +15 0 +16 -0.00471014 +17 0.009053381 +18 0 +19 -0.006690927 +20 0.01252579 +21 0 +22 -0.01026786 +23 0.01848895 +24 0 +25 -0.01447664 +26 0.03049589 +27 0 +28 -0.01884727 +29 0.06044978 +30 0 +31 -0.01967614 +32 0.1736174 +33 0 +34 -0.008195894 +35 0.9629802 +36 0 +37 -4.688352 +38 -0.6868516 +39 -0.311829 +40 0 +41 -0.3088992 +42 -0.170417 +43 0 +44 -0.02906904 +45 -0.02762558 +46 0 +47 0.02624539 +48 0.007867277 +49 0 +50 0.01204301 +51 0.006227894 +52 0 +53 -0.004394573 +54 0.002490161 +55 0 +56 -0.01469059 +57 -0.004977501 +58 0 +59 -0.02641255 +60 -0.02476487 + + +Inner cycle number 1: +Max det_pot = 0.00580938 + +Inner cycle number 2: +Max det_pot = 0.001173923 + +Inner cycle number 3: +Max det_pot = 0.001061681 + +Inner cycle number 4: +Max det_pot = 0.0009597526 + +Inner cycle number 5: +Max det_pot = 0.0008672423 + +Inner cycle number 6: +Max det_pot = 0.0007833468 + +Inner cycle number 7: +Max det_pot = 0.0007073197 + +Inner cycle number 8: +Max det_pot = 0.0006384689 + +Inner cycle number 9: +Max det_pot = 0.0005761547 + +Inner cycle number 10: +Max det_pot = 0.0005197872 + +Inner cycle number 11: +Max det_pot = 0.0004688241 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -0.0001025754 +1 -3.049152e-05 +2 -5.277202e-05 +3 -4.187513e-06 +4 0.0002377394 +5 0.0003416352 +6 0.0005317387 +7 0.0009936559 +8 0.001262236 +9 0.001645552 +10 0.002479678 +11 0.003038333 +12 0.003747552 +13 0.005017879 +14 0.005877544 +15 0.006906445 +16 0.008584425 +17 0.009566777 +18 0.0106446 +19 0.01242873 +20 0.01280554 +21 0.01295797 +22 0.01369948 +23 0.01140899 +24 0.008096812 +25 0.004718851 +26 -0.005013905 +27 -0.01728151 +28 -0.03108709 +29 -0.05776616 +30 -0.08928337 +31 -0.1250099 +32 -0.1897568 +33 -0.2620363 +34 -0.3429185 +35 -0.5461249 +36 -0.8966559 +37 -0.632275 +38 -0.3540121 +39 -0.2633486 +40 -0.172685 +41 -0.08439101 +42 -0.05390023 +43 -0.02340945 +44 -0.006156771 +45 -0.0002047864 +46 0.005747198 +47 0.004569007 +48 0.003449664 +49 0.002330322 +50 8.526359e-05 +51 -0.001641972 +52 -0.003369208 +53 -0.003668139 +54 -0.005758237 +55 -0.007848334 +56 -0.007839308 +57 -0.01109438 +58 -0.01434945 +59 -0.01404344 +Maximum potential change = 0.0009054843 +Maximum charge distribution change = 0.001132128 + +Current early stop count is: 0 + +Starting outer iteration number: 591 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99954 +2 3.996737 +3 0 +4 3.999991 +5 3.99613 +6 0 +7 4.000542 +8 3.995211 +9 0 +10 4.001968 +11 3.993845 +12 0 +13 4.002686 +14 3.992058 +15 0 +16 4.003577 +17 3.989741 +18 0 +19 4.005553 +20 3.986285 +21 0 +22 4.009142 +23 3.980308 +24 0 +25 4.013343 +26 3.968312 +27 0 +28 4.017718 +29 3.938332 +30 0 +31 4.018529 +32 3.825146 +33 0 +34 4.007045 +35 3.035691 +36 0 +37 33.10999 +38 14.50213 +39 28.73696 +40 0 +41 14.11928 +42 28.59309 +43 0 +44 13.84546 +45 28.45309 +46 0 +47 13.78412 +48 28.41472 +49 0 +50 13.80424 +51 28.41915 +52 0 +53 13.81472 +54 28.42007 +55 0 +56 13.83097 +57 28.43036 +58 0 +59 13.83674 +60 28.44732 + +Charge difference profile (A^-1): +1 -0.0006920285 +2 0.002061912 +3 0 +4 -0.00113435 +5 0.002655073 +6 0 +7 -0.001693665 +8 0.003587631 +9 0 +10 -0.003111348 +11 0.00493952 +12 0 +13 -0.003837367 +14 0.006740247 +15 0 +16 -0.004719901 +17 0.009044015 +18 0 +19 -0.006704459 +20 0.01251334 +21 0 +22 -0.01028476 +23 0.01847669 +24 0 +25 -0.01449456 +26 0.03048661 +27 0 +28 -0.01886131 +29 0.06045243 +30 0 +31 -0.01968025 +32 0.1736527 +33 0 +34 -0.008187952 +35 0.9630938 +36 0 +37 -4.687419 +38 -0.6858281 +39 -0.3115696 +40 0 +41 -0.3089294 +42 -0.1705179 +43 0 +44 -0.02916361 +45 -0.02770003 +46 0 +47 0.02623228 +48 0.007848515 +49 0 +50 0.01206467 +51 0.006234116 +52 0 +53 -0.004371173 +54 0.002498862 +55 0 +56 -0.01467326 +57 -0.004969241 +58 0 +59 -0.02639676 +60 -0.02475494 + + +Inner cycle number 1: +Max det_pot = 0.005806377 + +Inner cycle number 2: +Max det_pot = 0.001172494 + +Inner cycle number 3: +Max det_pot = 0.001060383 + +Inner cycle number 4: +Max det_pot = 0.0009585733 + +Inner cycle number 5: +Max det_pot = 0.0008661724 + +Inner cycle number 6: +Max det_pot = 0.000782377 + +Inner cycle number 7: +Max det_pot = 0.0007064412 + +Inner cycle number 8: +Max det_pot = 0.0006376736 + +Inner cycle number 9: +Max det_pot = 0.000575435 + +Inner cycle number 10: +Max det_pot = 0.0005191364 + +Inner cycle number 11: +Max det_pot = 0.0004682359 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -9.828514e-05 +1 -2.603638e-05 +2 -4.830855e-05 +3 4.03747e-07 +4 0.0002428497 +5 0.0003470638 +6 0.0005375696 +7 0.001000304 +8 0.001269452 +9 0.001653346 +10 0.002488478 +11 0.003047779 +12 0.003757449 +13 0.005028546 +14 0.005888088 +15 0.006916151 +16 0.008593203 +17 0.009572505 +18 0.01064555 +19 0.01242394 +20 0.01279081 +21 0.01293009 +22 0.01365616 +23 0.01134346 +24 0.008004359 +25 0.004595928 +26 -0.005176171 +27 -0.01748826 +28 -0.03134204 +29 -0.05807802 +30 -0.08965537 +31 -0.1254437 +32 -0.1902578 +33 -0.2626025 +34 -0.3435459 +35 -0.5468207 +36 -0.8974698 +37 -0.6329593 +38 -0.3546186 +39 -0.2638292 +40 -0.1730398 +41 -0.08461848 +42 -0.05406203 +43 -0.02350557 +44 -0.006198289 +45 -0.0002277837 +46 0.005742722 +47 0.004573422 +48 0.00345598 +49 0.002338537 +50 8.989254e-05 +51 -0.00163873 +52 -0.003367353 +53 -0.003670909 +54 -0.0057629 +55 -0.007854892 +56 -0.007849589 +57 -0.01110592 +58 -0.01436225 +59 -0.01405841 +Maximum potential change = 0.0009043692 +Maximum charge distribution change = 0.001137138 + +Current early stop count is: 0 + +Starting outer iteration number: 592 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999543 +2 3.996732 +3 0 +4 3.999994 +5 3.996125 +6 0 +7 4.000545 +8 3.995205 +9 0 +10 4.001973 +11 3.993841 +12 0 +13 4.002692 +14 3.992055 +15 0 +16 4.003587 +17 3.989738 +18 0 +19 4.005566 +20 3.986283 +21 0 +22 4.009159 +23 3.980307 +24 0 +25 4.01336 +26 3.968305 +27 0 +28 4.017732 +29 3.938309 +30 0 +31 4.018532 +32 3.825086 +33 0 +34 4.007037 +35 3.035557 +36 0 +37 33.10904 +38 14.5011 +39 28.7367 +40 0 +41 14.11931 +42 28.59319 +43 0 +44 13.84556 +45 28.45316 +46 0 +47 13.78413 +48 28.41474 +49 0 +50 13.80422 +51 28.41915 +52 0 +53 13.8147 +54 28.42006 +55 0 +56 13.83096 +57 28.43035 +58 0 +59 13.83673 +60 28.44731 + +Charge difference profile (A^-1): +1 -0.0006945617 +2 0.002066278 +3 0 +4 -0.001137121 +5 0.002660355 +6 0 +7 -0.001697059 +8 0.00359334 +9 0 +10 -0.00311588 +11 0.00494369 +12 0 +13 -0.003843898 +14 0.006743646 +15 0 +16 -0.004729394 +17 0.009047128 +18 0 +19 -0.006717678 +20 0.01251566 +21 0 +22 -0.01030138 +23 0.01847798 +24 0 +25 -0.01451211 +26 0.0304941 +27 0 +28 -0.01887479 +29 0.06047621 +30 0 +31 -0.01968372 +32 0.1737126 +33 0 +34 -0.00817952 +35 0.9632282 +36 0 +37 -4.686474 +38 -0.6847969 +39 -0.3113073 +40 0 +41 -0.3089579 +42 -0.1706181 +43 0 +44 -0.02925828 +45 -0.02777464 +46 0 +47 0.02621892 +48 0.007829581 +49 0 +50 0.01208558 +51 0.006239929 +52 0 +53 -0.00434781 +54 0.002507662 +55 0 +56 -0.01465549 +57 -0.004960762 +58 0 +59 -0.02638079 +60 -0.02474489 + + +Inner cycle number 1: +Max det_pot = 0.005803293 + +Inner cycle number 2: +Max det_pot = 0.001171058 + +Inner cycle number 3: +Max det_pot = 0.001059078 + +Inner cycle number 4: +Max det_pot = 0.0009573883 + +Inner cycle number 5: +Max det_pot = 0.0008650974 + +Inner cycle number 6: +Max det_pot = 0.0007814024 + +Inner cycle number 7: +Max det_pot = 0.0007055583 + +Inner cycle number 8: +Max det_pot = 0.0006368743 + +Inner cycle number 9: +Max det_pot = 0.0005747119 + +Inner cycle number 10: +Max det_pot = 0.0005184824 + +Inner cycle number 11: +Max det_pot = 0.0004676448 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -9.398947e-05 +1 -2.156863e-05 +2 -4.383717e-05 +3 5.002248e-06 +4 0.0002479753 +5 0.0003524986 +6 0.0005434057 +7 0.001006967 +8 0.001276671 +9 0.001661138 +10 0.002497282 +11 0.003057213 +12 0.003767326 +13 0.005039194 +14 0.005898587 +15 0.006925795 +16 0.008601915 +17 0.009578125 +18 0.01064636 +19 0.012419 +20 0.01277588 +21 0.01290197 +22 0.0136126 +23 0.01127764 +24 0.007911591 +25 0.004472701 +26 -0.005338759 +27 -0.01769531 +28 -0.03159723 +29 -0.05839009 +30 -0.09002748 +31 -0.1258774 +32 -0.1907586 +33 -0.2631685 +34 -0.3441729 +35 -0.5475159 +36 -0.8982826 +37 -0.6336427 +38 -0.3552249 +39 -0.2643098 +40 -0.1733947 +41 -0.08484615 +42 -0.054224 +43 -0.02360185 +44 -0.006239932 +45 -0.0002508739 +46 0.005738185 +47 0.004577811 +48 0.00346228 +49 0.002346749 +50 9.452972e-05 +51 -0.001635479 +52 -0.003365487 +53 -0.003673668 +54 -0.005767553 +55 -0.007861439 +56 -0.007859859 +57 -0.01111745 +58 -0.01437504 +59 -0.01407337 +Maximum potential change = 0.0009032487 +Maximum charge distribution change = 0.00114584 + +Current early stop count is: 0 + +Starting outer iteration number: 593 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999545 +2 3.996727 +3 0 +4 3.999997 +5 3.996117 +6 0 +7 4.000549 +8 3.995197 +9 0 +10 4.001977 +11 3.993835 +12 0 +13 4.002699 +14 3.992049 +15 0 +16 4.003596 +17 3.989731 +18 0 +19 4.005579 +20 3.986277 +21 0 +22 4.009175 +23 3.980302 +24 0 +25 4.013378 +26 3.968293 +27 0 +28 4.017745 +29 3.938279 +30 0 +31 4.018535 +32 3.82502 +33 0 +34 4.007028 +35 3.035417 +36 0 +37 33.10809 +38 14.50006 +39 28.73643 +40 0 +41 14.11933 +42 28.59329 +43 0 +44 13.84565 +45 28.45324 +46 0 +47 13.78414 +48 28.41476 +49 0 +50 13.8042 +51 28.41914 +52 0 +53 13.81467 +54 28.42005 +55 0 +56 13.83094 +57 28.43034 +58 0 +59 13.83671 +60 28.4473 + +Charge difference profile (A^-1): +1 -0.0006970357 +2 0.002071923 +3 0 +4 -0.001139821 +5 0.002667469 +6 0 +7 -0.001700368 +8 0.003601368 +9 0 +10 -0.003120337 +11 0.004949895 +12 0 +13 -0.003850347 +14 0.006749375 +15 0 +16 -0.004738776 +17 0.009053392 +18 0 +19 -0.006730767 +20 0.01252173 +21 0 +22 -0.01031786 +23 0.0184827 +24 0 +25 -0.0145295 +26 0.03050585 +27 0 +28 -0.01888804 +29 0.06050541 +30 0 +31 -0.01968694 +32 0.173779 +33 0 +34 -0.008170873 +35 0.9633677 +36 0 +37 -4.685519 +38 -0.6837594 +39 -0.3110426 +40 0 +41 -0.3089849 +42 -0.1707178 +43 0 +44 -0.02935251 +45 -0.02784904 +46 0 +47 0.02620566 +48 0.007810548 +49 0 +50 0.01210601 +51 0.006245448 +52 0 +53 -0.004324714 +54 0.002516333 +55 0 +56 -0.01463833 +57 -0.004952609 +58 0 +59 -0.02636493 +60 -0.02473479 + + +Inner cycle number 1: +Max det_pot = 0.005800159 + +Inner cycle number 2: +Max det_pot = 0.001169617 + +Inner cycle number 3: +Max det_pot = 0.001057768 + +Inner cycle number 4: +Max det_pot = 0.0009561996 + +Inner cycle number 5: +Max det_pot = 0.000864019 + +Inner cycle number 6: +Max det_pot = 0.0007804248 + +Inner cycle number 7: +Max det_pot = 0.0007046728 + +Inner cycle number 8: +Max det_pot = 0.0006360726 + +Inner cycle number 9: +Max det_pot = 0.0005739865 + +Inner cycle number 10: +Max det_pot = 0.0005178265 + +Inner cycle number 11: +Max det_pot = 0.0004670518 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -8.968695e-05 +1 -1.708563e-05 +2 -3.935736e-05 +3 9.609081e-06 +4 0.0002531197 +5 0.0003579403 +6 0.0005492483 +7 0.00101365 +8 0.001283892 +9 0.001668931 +10 0.002506096 +11 0.003066636 +12 0.003777184 +13 0.005049828 +14 0.005909043 +15 0.006935379 +16 0.008610568 +17 0.009583639 +18 0.01064704 +19 0.01241393 +20 0.01276076 +21 0.01287362 +22 0.01356879 +23 0.01121152 +24 0.007818511 +25 0.00434918 +26 -0.005501667 +27 -0.01790266 +28 -0.03185264 +29 -0.05870235 +30 -0.0903997 +31 -0.126311 +32 -0.1912593 +33 -0.2637341 +34 -0.3447993 +35 -0.5482103 +36 -0.8990944 +37 -0.6343254 +38 -0.3558309 +39 -0.2647902 +40 -0.1737496 +41 -0.08507401 +42 -0.05438615 +43 -0.02369828 +44 -0.0062817 +45 -0.0002740567 +46 0.005733586 +47 0.004582173 +48 0.003468566 +49 0.002354959 +50 9.917494e-05 +51 -0.001632218 +52 -0.003363611 +53 -0.003676415 +54 -0.005772195 +55 -0.007867975 +56 -0.007870119 +57 -0.01112897 +58 -0.01438781 +59 -0.01408831 +Maximum potential change = 0.0009021247 +Maximum charge distribution change = 0.001152723 + +Current early stop count is: 0 + +Starting outer iteration number: 594 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999548 +2 3.996723 +3 0 +4 4 +5 3.996113 +6 0 +7 4.000552 +8 3.995192 +9 0 +10 4.001982 +11 3.993831 +12 0 +13 4.002705 +14 3.992046 +15 0 +16 4.003605 +17 3.989729 +18 0 +19 4.005592 +20 3.986275 +21 0 +22 4.009192 +23 3.980301 +24 0 +25 4.013395 +26 3.968286 +27 0 +28 4.017758 +29 3.938256 +30 0 +31 4.018539 +32 3.824961 +33 0 +34 4.007019 +35 3.035284 +36 0 +37 33.10713 +38 14.49902 +39 28.73617 +40 0 +41 14.11936 +42 28.59339 +43 0 +44 13.84575 +45 28.45331 +46 0 +47 13.78416 +48 28.41478 +49 0 +50 13.80417 +51 28.41914 +52 0 +53 13.81465 +54 28.42005 +55 0 +56 13.83092 +57 28.43033 +58 0 +59 13.8367 +60 28.44729 + +Charge difference profile (A^-1): +1 -0.00069953 +2 0.002075962 +3 0 +4 -0.001142555 +5 0.00267234 +6 0 +7 -0.001703724 +8 0.003606594 +9 0 +10 -0.003124829 +11 0.004953606 +12 0 +13 -0.003856837 +14 0.006752277 +15 0 +16 -0.004748223 +17 0.00905592 +18 0 +19 -0.00674392 +20 0.01252339 +21 0 +22 -0.01033438 +23 0.01848338 +24 0 +25 -0.01454691 +26 0.03051262 +27 0 +28 -0.01890135 +29 0.06052841 +30 0 +31 -0.01969024 +32 0.173838 +33 0 +34 -0.008162278 +35 0.9635009 +36 0 +37 -4.684558 +38 -0.6827174 +39 -0.3107764 +40 0 +41 -0.3090104 +42 -0.1708169 +43 0 +44 -0.0294464 +45 -0.02792328 +46 0 +47 0.02619246 +48 0.0077915 +49 0 +50 0.01212652 +51 0.006250998 +52 0 +53 -0.004301701 +54 0.002524924 +55 0 +56 -0.0146215 +57 -0.004944633 +58 0 +59 -0.02634916 +60 -0.02472473 + + +Inner cycle number 1: +Max det_pot = 0.005797027 + +Inner cycle number 2: +Max det_pot = 0.001168174 + +Inner cycle number 3: +Max det_pot = 0.001056457 + +Inner cycle number 4: +Max det_pot = 0.0009550087 + +Inner cycle number 5: +Max det_pot = 0.0008629386 + +Inner cycle number 6: +Max det_pot = 0.0007794455 + +Inner cycle number 7: +Max det_pot = 0.0007037856 + +Inner cycle number 8: +Max det_pot = 0.0006352695 + +Inner cycle number 9: +Max det_pot = 0.0005732599 + +Inner cycle number 10: +Max det_pot = 0.0005171693 + +Inner cycle number 11: +Max det_pot = 0.0004664579 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -8.537804e-05 +1 -1.259463e-05 +2 -3.486943e-05 +3 1.42237e-05 +4 0.0002582728 +5 0.0003633886 +6 0.0005550966 +7 0.001020341 +8 0.001291115 +9 0.001676722 +10 0.002514906 +11 0.003076048 +12 0.003787023 +13 0.005060436 +14 0.005919454 +15 0.006944902 +16 0.008619145 +17 0.009589046 +18 0.01064759 +19 0.01240869 +20 0.01274543 +21 0.01284504 +22 0.01352473 +23 0.01114511 +24 0.007725119 +25 0.004225342 +26 -0.005664895 +27 -0.0181103 +28 -0.03210829 +29 -0.05901481 +30 -0.09077203 +31 -0.1267446 +32 -0.1917599 +33 -0.2642994 +34 -0.3454252 +35 -0.5489041 +36 -0.8999052 +37 -0.6350071 +38 -0.3564366 +39 -0.2652705 +40 -0.1741045 +41 -0.08530207 +42 -0.05454847 +43 -0.02379487 +44 -0.006323591 +45 -0.0002973322 +46 0.005728927 +47 0.004586509 +48 0.003474837 +49 0.002363165 +50 0.0001038282 +51 -0.001628948 +52 -0.003361725 +53 -0.003679152 +54 -0.005776826 +55 -0.0078745 +56 -0.007880369 +57 -0.01114047 +58 -0.01440058 +59 -0.01410324 +Maximum potential change = 0.0009009987 +Maximum charge distribution change = 0.001157818 + +Current early stop count is: 0 + +Starting outer iteration number: 595 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99955 +2 3.99672 +3 0 +4 4.000002 +5 3.996109 +6 0 +7 4.000555 +8 3.995189 +9 0 +10 4.001986 +11 3.993829 +12 0 +13 4.002712 +14 3.992045 +15 0 +16 4.003615 +17 3.989729 +18 0 +19 4.005606 +20 3.986277 +21 0 +22 4.009208 +23 3.980304 +24 0 +25 4.013413 +26 3.968283 +27 0 +28 4.017772 +29 3.938238 +30 0 +31 4.018542 +32 3.824907 +33 0 +34 4.007011 +35 3.035155 +36 0 +37 33.10616 +38 14.49797 +39 28.7359 +40 0 +41 14.11938 +42 28.59349 +43 0 +44 13.84584 +45 28.45339 +46 0 +47 13.78417 +48 28.4148 +49 0 +50 13.80415 +51 28.41913 +52 0 +53 13.81463 +54 28.42004 +55 0 +56 13.83091 +57 28.43033 +58 0 +59 13.83668 +60 28.44728 + +Charge difference profile (A^-1): +1 -0.0007020491 +2 0.002078821 +3 0 +4 -0.001145325 +5 0.002675578 +6 0 +7 -0.001707125 +8 0.003609793 +9 0 +10 -0.003129357 +11 0.004955509 +12 0 +13 -0.00386337 +14 0.006753134 +15 0 +16 -0.004757728 +17 0.009055757 +18 0 +19 -0.006757128 +20 0.01252189 +21 0 +22 -0.01035092 +23 0.01848116 +24 0 +25 -0.01456434 +26 0.03051583 +27 0 +28 -0.0189147 +29 0.06054698 +30 0 +31 -0.01969359 +32 0.1738919 +33 0 +34 -0.00815372 +35 0.9636294 +36 0 +37 -4.68359 +38 -0.6816706 +39 -0.3105085 +40 0 +41 -0.3090343 +42 -0.1709154 +43 0 +44 -0.0295401 +45 -0.02799745 +46 0 +47 0.02617923 +48 0.007772433 +49 0 +50 0.01214711 +51 0.006256602 +52 0 +53 -0.004278693 +54 0.00253349 +55 0 +56 -0.01460475 +57 -0.004936693 +58 0 +59 -0.02633343 +60 -0.02471471 + + +Inner cycle number 1: +Max det_pot = 0.005793902 + +Inner cycle number 2: +Max det_pot = 0.001166728 + +Inner cycle number 3: +Max det_pot = 0.001055143 + +Inner cycle number 4: +Max det_pot = 0.0009538155 + +Inner cycle number 5: +Max det_pot = 0.0008618562 + +Inner cycle number 6: +Max det_pot = 0.0007784643 + +Inner cycle number 7: +Max det_pot = 0.0007028968 + +Inner cycle number 8: +Max det_pot = 0.0006344648 + +Inner cycle number 9: +Max det_pot = 0.0005725318 + +Inner cycle number 10: +Max det_pot = 0.000516511 + +Inner cycle number 11: +Max det_pot = 0.0004658628 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -8.106337e-05 +1 -8.099672e-06 +2 -3.03738e-05 +3 1.884551e-05 +4 0.0002634291 +5 0.0003688431 +6 0.0005609501 +7 0.001027032 +8 0.00129834 +9 0.001684513 +10 0.002523708 +11 0.003085449 +12 0.003796842 +13 0.00507101 +14 0.005929822 +15 0.006954363 +16 0.008627636 +17 0.009594346 +18 0.010648 +19 0.01240328 +20 0.0127299 +21 0.01281622 +22 0.01348039 +23 0.01107841 +24 0.007631415 +25 0.004101176 +26 -0.00582844 +27 -0.01831824 +28 -0.03236422 +29 -0.05932747 +30 -0.09114447 +31 -0.1271783 +32 -0.1922603 +33 -0.2648644 +34 -0.3460506 +35 -0.5495972 +36 -0.9007149 +37 -0.635688 +38 -0.3570421 +39 -0.2657507 +40 -0.1744594 +41 -0.08553032 +42 -0.05471097 +43 -0.02389162 +44 -0.006365608 +45 -0.0003207003 +46 0.005724207 +47 0.004590817 +48 0.003481093 +49 0.002371368 +50 0.0001084896 +51 -0.001625669 +52 -0.003359827 +53 -0.003681878 +54 -0.005781447 +55 -0.007881016 +56 -0.007890609 +57 -0.01115197 +58 -0.01441332 +59 -0.01411815 +Maximum potential change = 0.0008998705 +Maximum charge distribution change = 0.001163066 + +Current early stop count is: 0 + +Starting outer iteration number: 596 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999553 +2 3.996718 +3 0 +4 4.000005 +5 3.996107 +6 0 +7 4.000559 +8 3.995187 +9 0 +10 4.001991 +11 3.993828 +12 0 +13 4.002718 +14 3.992046 +15 0 +16 4.003624 +17 3.989731 +18 0 +19 4.005619 +20 3.98628 +21 0 +22 4.009225 +23 3.980307 +24 0 +25 4.01343 +26 3.968281 +27 0 +28 4.017785 +29 3.938222 +30 0 +31 4.018545 +32 3.824855 +33 0 +34 4.007002 +35 3.035029 +36 0 +37 33.10518 +38 14.49692 +39 28.73563 +40 0 +41 14.1194 +42 28.59358 +43 0 +44 13.84593 +45 28.45346 +46 0 +47 13.78418 +48 28.41482 +49 0 +50 13.80413 +51 28.41913 +52 0 +53 13.8146 +54 28.42003 +55 0 +56 13.83089 +57 28.43032 +58 0 +59 13.83667 +60 28.44727 + +Charge difference profile (A^-1): +1 -0.000704586 +2 0.002081033 +3 0 +4 -0.001148119 +5 0.002677936 +6 0 +7 -0.001710555 +8 0.003611912 +9 0 +10 -0.003133911 +11 0.004956444 +12 0 +13 -0.003869933 +14 0.006752901 +15 0 +16 -0.00476727 +17 0.009054176 +18 0 +19 -0.006770368 +20 0.01251873 +21 0 +22 -0.01036748 +23 0.01847743 +24 0 +25 -0.01458176 +26 0.03051722 +27 0 +28 -0.01892804 +29 0.06056329 +30 0 +31 -0.01969695 +32 0.1739431 +33 0 +34 -0.008145162 +35 0.9637555 +36 0 +37 -4.682614 +38 -0.6806189 +39 -0.3102389 +40 0 +41 -0.3090567 +42 -0.1710133 +43 0 +44 -0.02963362 +45 -0.02807158 +46 0 +47 0.02616596 +48 0.007753336 +49 0 +50 0.01216775 +51 0.006262229 +52 0 +53 -0.00425568 +54 0.002542048 +55 0 +56 -0.014588 +57 -0.00492875 +58 0 +59 -0.02631772 +60 -0.02470471 + + +Inner cycle number 1: +Max det_pot = 0.005790784 + +Inner cycle number 2: +Max det_pot = 0.001165279 + +Inner cycle number 3: +Max det_pot = 0.001053826 + +Inner cycle number 4: +Max det_pot = 0.0009526197 + +Inner cycle number 5: +Max det_pot = 0.0008607713 + +Inner cycle number 6: +Max det_pot = 0.0007774809 + +Inner cycle number 7: +Max det_pot = 0.000702006 + +Inner cycle number 8: +Max det_pot = 0.0006336584 + +Inner cycle number 9: +Max det_pot = 0.0005718022 + +Inner cycle number 10: +Max det_pot = 0.0005158511 + +Inner cycle number 11: +Max det_pot = 0.0004652664 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -7.674349e-05 +1 -3.602658e-06 +2 -2.587089e-05 +3 2.347396e-05 +4 0.0002685859 +5 0.0003743033 +6 0.0005668081 +7 0.00103372 +8 0.001305566 +9 0.001692301 +10 0.002532498 +11 0.003094837 +12 0.00380664 +13 0.005081547 +14 0.005940144 +15 0.006963761 +16 0.008636037 +17 0.009599537 +18 0.01064828 +19 0.0123977 +20 0.01271418 +21 0.01278717 +22 0.01343578 +23 0.01101141 +24 0.007537399 +25 0.003976678 +26 -0.005992304 +27 -0.01852648 +28 -0.03262041 +29 -0.05964032 +30 -0.09151702 +31 -0.1276119 +32 -0.1927605 +33 -0.2654292 +34 -0.3466756 +35 -0.5502896 +36 -0.9015237 +37 -0.636368 +38 -0.3576473 +39 -0.2662308 +40 -0.1748143 +41 -0.08575877 +42 -0.05487365 +43 -0.02398853 +44 -0.006407748 +45 -0.000344161 +46 0.005719426 +47 0.004595098 +48 0.003487333 +49 0.002379569 +50 0.000113159 +51 -0.00162238 +52 -0.00335792 +53 -0.003684592 +54 -0.005786057 +55 -0.007887521 +56 -0.007900839 +57 -0.01116345 +58 -0.01442606 +59 -0.01413305 +Maximum potential change = 0.0008987398 +Maximum charge distribution change = 0.001168612 + +Current early stop count is: 0 + +Starting outer iteration number: 597 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999556 +2 3.996716 +3 0 +4 4.000008 +5 3.996105 +6 0 +7 4.000562 +8 3.995185 +9 0 +10 4.001996 +11 3.993828 +12 0 +13 4.002725 +14 3.992047 +15 0 +16 4.003634 +17 3.989733 +18 0 +19 4.005632 +20 3.986284 +21 0 +22 4.009241 +23 3.980312 +24 0 +25 4.013448 +26 3.968281 +27 0 +28 4.017798 +29 3.938206 +30 0 +31 4.018549 +32 3.824806 +33 0 +34 4.006994 +35 3.034905 +36 0 +37 33.1042 +38 14.49586 +39 28.73536 +40 0 +41 14.11943 +42 28.59368 +43 0 +44 13.84603 +45 28.45353 +46 0 +47 13.78419 +48 28.41484 +49 0 +50 13.80411 +51 28.41912 +52 0 +53 13.81458 +54 28.42002 +55 0 +56 13.83087 +57 28.43031 +58 0 +59 13.83665 +60 28.44726 + +Charge difference profile (A^-1): +1 -0.0007071359 +2 0.002082858 +3 0 +4 -0.001150932 +5 0.002679785 +6 0 +7 -0.001714008 +8 0.003613418 +9 0 +10 -0.003138485 +11 0.004956826 +12 0 +13 -0.003876517 +14 0.006752049 +15 0 +16 -0.004776836 +17 0.009051806 +18 0 +19 -0.006783626 +20 0.01251467 +21 0 +22 -0.01038403 +23 0.01847288 +24 0 +25 -0.01459917 +26 0.03051764 +27 0 +28 -0.01894137 +29 0.06057839 +30 0 +31 -0.01970029 +32 0.173993 +33 0 +34 -0.008136587 +35 0.9638801 +36 0 +37 -4.68163 +38 -0.679562 +39 -0.3099674 +40 0 +41 -0.3090775 +42 -0.1711106 +43 0 +44 -0.02972699 +45 -0.02814566 +46 0 +47 0.02615262 +48 0.007734202 +49 0 +50 0.0121884 +51 0.006267858 +52 0 +53 -0.004232669 +54 0.002550602 +55 0 +56 -0.01457124 +57 -0.004920799 +58 0 +59 -0.02630202 +60 -0.02469473 + + +Inner cycle number 1: +Max det_pot = 0.005787671 + +Inner cycle number 2: +Max det_pot = 0.001163826 + +Inner cycle number 3: +Max det_pot = 0.001052505 + +Inner cycle number 4: +Max det_pot = 0.000951421 + +Inner cycle number 5: +Max det_pot = 0.0008596839 + +Inner cycle number 6: +Max det_pot = 0.0007764952 + +Inner cycle number 7: +Max det_pot = 0.0007011131 + +Inner cycle number 8: +Max det_pot = 0.0006328501 + +Inner cycle number 9: +Max det_pot = 0.0005710708 + +Inner cycle number 10: +Max det_pot = 0.0005151898 + +Inner cycle number 11: +Max det_pot = 0.0004646686 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -7.241894e-05 +1 8.953948e-07 +2 -2.136115e-05 +3 2.810856e-05 +4 0.000273742 +5 0.0003797686 +6 0.0005726699 +7 0.001040403 +8 0.001312793 +9 0.001700087 +10 0.002541275 +11 0.003104213 +12 0.003816417 +13 0.005092044 +14 0.00595042 +15 0.006973096 +16 0.008644345 +17 0.009604619 +18 0.01064841 +19 0.01239194 +20 0.01269825 +21 0.01275789 +22 0.0133909 +23 0.01094412 +24 0.00744307 +25 0.003851844 +26 -0.006156485 +27 -0.01873501 +28 -0.03287687 +29 -0.05995337 +30 -0.09188967 +31 -0.1280456 +32 -0.1932607 +33 -0.2659936 +34 -0.3473002 +35 -0.5509814 +36 -0.9023314 +37 -0.6370472 +38 -0.3582522 +39 -0.2667108 +40 -0.1751693 +41 -0.08598741 +42 -0.05503651 +43 -0.0240856 +44 -0.006450012 +45 -0.0003677144 +46 0.005714584 +47 0.004599353 +48 0.003493559 +49 0.002387766 +50 0.0001178364 +51 -0.001619083 +52 -0.003356002 +53 -0.003687296 +54 -0.005790656 +55 -0.007894017 +56 -0.007911059 +57 -0.01117492 +58 -0.01443878 +59 -0.01414793 +Maximum potential change = 0.0008976064 +Maximum charge distribution change = 0.001174325 + +Current early stop count is: 0 + +Starting outer iteration number: 598 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999558 +2 3.996714 +3 0 +4 4.000011 +5 3.996104 +6 0 +7 4.000566 +8 3.995184 +9 0 +10 4.002 +11 3.993828 +12 0 +13 4.002731 +14 3.992048 +15 0 +16 4.003644 +17 3.989736 +18 0 +19 4.005645 +20 3.986289 +21 0 +22 4.009258 +23 3.980317 +24 0 +25 4.013465 +26 3.968281 +27 0 +28 4.017812 +29 3.938192 +30 0 +31 4.018552 +32 3.824757 +33 0 +34 4.006985 +35 3.034781 +36 0 +37 33.10321 +38 14.4948 +39 28.73508 +40 0 +41 14.11944 +42 28.59378 +43 0 +44 13.84612 +45 28.45361 +46 0 +47 13.78421 +48 28.41485 +49 0 +50 13.80409 +51 28.41912 +52 0 +53 13.81456 +54 28.42001 +55 0 +56 13.83086 +57 28.4303 +58 0 +59 13.83663 +60 28.44725 + +Charge difference profile (A^-1): +1 -0.0007096963 +2 0.002084415 +3 0 +4 -0.00115376 +5 0.002681291 +6 0 +7 -0.001717477 +8 0.003614521 +9 0 +10 -0.003143076 +11 0.00495684 +12 0 +13 -0.003883118 +14 0.00675079 +15 0 +16 -0.00478642 +17 0.00904893 +18 0 +19 -0.006796895 +20 0.01251004 +21 0 +22 -0.01040057 +23 0.01846783 +24 0 +25 -0.01461655 +26 0.03051746 +27 0 +28 -0.01895466 +29 0.06059277 +30 0 +31 -0.0197036 +32 0.174042 +33 0 +34 -0.008127984 +35 0.9640038 +36 0 +37 -4.680638 +38 -0.6784999 +39 -0.3096941 +40 0 +41 -0.3090968 +42 -0.1712073 +43 0 +44 -0.02982021 +45 -0.02821971 +46 0 +47 0.02613924 +48 0.007715028 +49 0 +50 0.01220902 +51 0.006273478 +52 0 +53 -0.004209662 +54 0.002559152 +55 0 +56 -0.01455446 +57 -0.004912839 +58 0 +59 -0.02628634 +60 -0.02468477 + + +Inner cycle number 1: +Max det_pot = 0.005784564 + +Inner cycle number 2: +Max det_pot = 0.00116237 + +Inner cycle number 3: +Max det_pot = 0.001051182 + +Inner cycle number 4: +Max det_pot = 0.0009502194 + +Inner cycle number 5: +Max det_pot = 0.0008585939 + +Inner cycle number 6: +Max det_pot = 0.0007755071 + +Inner cycle number 7: +Max det_pot = 0.000700218 + +Inner cycle number 8: +Max det_pot = 0.0006320398 + +Inner cycle number 9: +Max det_pot = 0.0005703378 + +Inner cycle number 10: +Max det_pot = 0.0005145269 + +Inner cycle number 11: +Max det_pot = 0.0004640694 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -6.809023e-05 +1 5.393867e-06 +2 -1.684501e-05 +3 3.274882e-05 +4 0.0002788966 +5 0.0003852386 +6 0.000578535 +7 0.001047081 +8 0.001320019 +9 0.001707869 +10 0.002550037 +11 0.003113575 +12 0.003826171 +13 0.005102502 +14 0.005960649 +15 0.006982366 +16 0.008652559 +17 0.009609592 +18 0.01064841 +19 0.012386 +20 0.01268211 +21 0.01272837 +22 0.01334574 +23 0.01087654 +24 0.007348429 +25 0.003726675 +26 -0.006320985 +27 -0.01894384 +28 -0.03313361 +29 -0.06026661 +30 -0.09226242 +31 -0.1284793 +32 -0.1937607 +33 -0.2665577 +34 -0.3479243 +35 -0.5516725 +36 -0.9031381 +37 -0.6377255 +38 -0.3588569 +39 -0.2671906 +40 -0.1755243 +41 -0.08621625 +42 -0.05519953 +43 -0.02418282 +44 -0.006492401 +45 -0.0003913605 +46 0.00570968 +47 0.00460358 +48 0.00349977 +49 0.002395961 +50 0.0001225219 +51 -0.001615776 +52 -0.003354073 +53 -0.003689988 +54 -0.005795245 +55 -0.007900502 +56 -0.007921269 +57 -0.01118638 +58 -0.01445149 +59 -0.01416279 +Maximum potential change = 0.0008964702 +Maximum charge distribution change = 0.001180125 + +Current early stop count is: 0 + +Starting outer iteration number: 599 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999561 +2 3.996713 +3 0 +4 4.000014 +5 3.996102 +6 0 +7 4.000569 +8 3.995183 +9 0 +10 4.002005 +11 3.993828 +12 0 +13 4.002738 +14 3.992049 +15 0 +16 4.003653 +17 3.989739 +18 0 +19 4.005659 +20 3.986294 +21 0 +22 4.009274 +23 3.980322 +24 0 +25 4.013482 +26 3.968282 +27 0 +28 4.017825 +29 3.938178 +30 0 +31 4.018555 +32 3.824708 +33 0 +34 4.006976 +35 3.034658 +36 0 +37 33.10221 +38 14.49373 +39 28.73481 +40 0 +41 14.11946 +42 28.59387 +43 0 +44 13.84621 +45 28.45368 +46 0 +47 13.78422 +48 28.41487 +49 0 +50 13.80407 +51 28.41911 +52 0 +53 13.81453 +54 28.42 +55 0 +56 13.83084 +57 28.43029 +58 0 +59 13.83662 +60 28.44724 + +Charge difference profile (A^-1): +1 -0.0007122659 +2 0.002085758 +3 0 +4 -0.001156601 +5 0.002682534 +6 0 +7 -0.001720962 +8 0.003615319 +9 0 +10 -0.003147682 +11 0.004956573 +12 0 +13 -0.003889736 +14 0.006749223 +15 0 +16 -0.00479602 +17 0.009045678 +18 0 +19 -0.006810172 +20 0.012505 +21 0 +22 -0.01041711 +23 0.0184624 +24 0 +25 -0.0146339 +26 0.03051686 +27 0 +28 -0.01896792 +29 0.06060664 +30 0 +31 -0.01970688 +32 0.1740904 +33 0 +34 -0.008119349 +35 0.9641268 +36 0 +37 -4.679639 +38 -0.6774325 +39 -0.3094189 +40 0 +41 -0.3091144 +42 -0.1713033 +43 0 +44 -0.02991326 +45 -0.02829371 +46 0 +47 0.02612579 +48 0.007695813 +49 0 +50 0.01222962 +51 0.006279084 +52 0 +53 -0.004186662 +54 0.002567696 +55 0 +56 -0.01453767 +57 -0.004904872 +58 0 +59 -0.02627066 +60 -0.02467481 + + +Inner cycle number 1: +Max det_pot = 0.005781461 + +Inner cycle number 2: +Max det_pot = 0.00116091 + +Inner cycle number 3: +Max det_pot = 0.001049855 + +Inner cycle number 4: +Max det_pot = 0.0009490148 + +Inner cycle number 5: +Max det_pot = 0.0008575012 + +Inner cycle number 6: +Max det_pot = 0.0007745166 + +Inner cycle number 7: +Max det_pot = 0.0006993208 + +Inner cycle number 8: +Max det_pot = 0.0006312276 + +Inner cycle number 9: +Max det_pot = 0.0005696029 + +Inner cycle number 10: +Max det_pot = 0.0005138624 + +Inner cycle number 11: +Max det_pot = 0.0004634688 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -6.375784e-05 +1 9.892315e-06 +2 -1.232289e-05 +3 3.739429e-05 +4 0.0002840492 +5 0.0003907128 +6 0.000584403 +7 0.001053752 +8 0.001327246 +9 0.001715648 +10 0.002558785 +11 0.003122922 +12 0.003835903 +13 0.005112918 +14 0.005970831 +15 0.00699157 +16 0.008660678 +17 0.009614453 +18 0.01064827 +19 0.01237989 +20 0.01266578 +21 0.01269862 +22 0.0133003 +23 0.01080866 +24 0.007253475 +25 0.003601171 +26 -0.006485801 +27 -0.01915297 +28 -0.03339062 +29 -0.06058004 +30 -0.09263529 +31 -0.128913 +32 -0.1942605 +33 -0.2671215 +34 -0.3485479 +35 -0.5523629 +36 -0.9039438 +37 -0.6384029 +38 -0.3594613 +39 -0.2676703 +40 -0.1758793 +41 -0.08644527 +42 -0.05536274 +43 -0.0242802 +44 -0.006534914 +45 -0.0004150992 +46 0.005704716 +47 0.00460778 +48 0.003505966 +49 0.002404153 +50 0.0001272153 +51 -0.001612459 +52 -0.003352134 +53 -0.00369267 +54 -0.005799823 +55 -0.007906976 +56 -0.007931469 +57 -0.01119783 +58 -0.01446418 +59 -0.01417764 +Maximum potential change = 0.0008953313 +Maximum charge distribution change = 0.001185976 + +Current early stop count is: 0 + +Starting outer iteration number: 600 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999563 +2 3.996712 +3 0 +4 4.000017 +5 3.996101 +6 0 +7 4.000573 +8 3.995183 +9 0 +10 4.002009 +11 3.993829 +12 0 +13 4.002745 +14 3.992051 +15 0 +16 4.003663 +17 3.989743 +18 0 +19 4.005672 +20 3.986299 +21 0 +22 4.009291 +23 3.980328 +24 0 +25 4.0135 +26 3.968283 +27 0 +28 4.017838 +29 3.938165 +30 0 +31 4.018558 +32 3.82466 +33 0 +34 4.006968 +35 3.034536 +36 0 +37 33.1012 +38 14.49266 +39 28.73453 +40 0 +41 14.11948 +42 28.59397 +43 0 +44 13.84631 +45 28.45376 +46 0 +47 13.78424 +48 28.41489 +49 0 +50 13.80405 +51 28.4191 +52 0 +53 13.81451 +54 28.41999 +55 0 +56 13.83082 +57 28.43029 +58 0 +59 13.8366 +60 28.44723 + +Charge difference profile (A^-1): +1 -0.0007148442 +2 0.002086915 +3 0 +4 -0.001159454 +5 0.00268355 +6 0 +7 -0.001724462 +8 0.003615861 +9 0 +10 -0.003152301 +11 0.004956068 +12 0 +13 -0.003896368 +14 0.006747397 +15 0 +16 -0.004805635 +17 0.009042118 +18 0 +19 -0.006823455 +20 0.01249962 +21 0 +22 -0.01043364 +23 0.01845667 +24 0 +25 -0.01465122 +26 0.03051594 +27 0 +28 -0.01898113 +29 0.06062013 +30 0 +31 -0.01971011 +32 0.1741383 +33 0 +34 -0.008110679 +35 0.9642493 +36 0 +37 -4.678631 +38 -0.6763598 +39 -0.3091418 +40 0 +41 -0.3091305 +42 -0.1713988 +43 0 +44 -0.03000615 +45 -0.02836768 +46 0 +47 0.02611229 +48 0.007676556 +49 0 +50 0.01225019 +51 0.006284673 +52 0 +53 -0.004163673 +54 0.002576235 +55 0 +56 -0.01452088 +57 -0.004896901 +58 0 +59 -0.02625499 +60 -0.02466487 + + +Inner cycle number 1: +Max det_pot = 0.005778361 + +Inner cycle number 2: +Max det_pot = 0.001159446 + +Inner cycle number 3: +Max det_pot = 0.001048525 + +Inner cycle number 4: +Max det_pot = 0.0009478073 + +Inner cycle number 5: +Max det_pot = 0.0008564058 + +Inner cycle number 6: +Max det_pot = 0.0007735237 + +Inner cycle number 7: +Max det_pot = 0.0006984214 + +Inner cycle number 8: +Max det_pot = 0.0006304134 + +Inner cycle number 9: +Max det_pot = 0.0005688663 + +Inner cycle number 10: +Max det_pot = 0.0005131962 + +Inner cycle number 11: +Max det_pot = 0.0004628667 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -5.942223e-05 +1 1.439038e-05 +2 -7.795214e-06 +3 4.204451e-05 +4 0.0002891994 +5 0.0003961908 +6 0.0005902732 +7 0.001060417 +8 0.001334471 +9 0.001723423 +10 0.002567517 +11 0.003132255 +12 0.003845611 +13 0.005123293 +14 0.005980964 +15 0.007000709 +16 0.008668702 +17 0.009619203 +18 0.01064799 +19 0.01237359 +20 0.01264924 +21 0.01266862 +22 0.01325458 +23 0.01074049 +24 0.007158208 +25 0.003475331 +26 -0.006650935 +27 -0.01936239 +28 -0.0336479 +29 -0.06089366 +30 -0.09300826 +31 -0.1293467 +32 -0.1947602 +33 -0.267685 +34 -0.3491711 +35 -0.5530527 +36 -0.9047485 +37 -0.6390795 +38 -0.3600655 +39 -0.2681499 +40 -0.1762343 +41 -0.08667449 +42 -0.05552611 +43 -0.02437774 +44 -0.006577552 +45 -0.0004389306 +46 0.00569969 +47 0.004611953 +48 0.003512147 +49 0.002412341 +50 0.0001319167 +51 -0.001609134 +52 -0.003350184 +53 -0.003695341 +54 -0.005804391 +55 -0.007913441 +56 -0.007941658 +57 -0.01120926 +58 -0.01447686 +59 -0.01419248 +Maximum potential change = 0.0008941895 +Maximum charge distribution change = 0.00119186 + +Current early stop count is: 0 + +Starting outer iteration number: 601 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999566 +2 3.996711 +3 0 +4 4.000019 +5 3.996101 +6 0 +7 4.000576 +8 3.995182 +9 0 +10 4.002014 +11 3.99383 +12 0 +13 4.002751 +14 3.992053 +15 0 +16 4.003672 +17 3.989747 +18 0 +19 4.005685 +20 3.986305 +21 0 +22 4.009307 +23 3.980334 +24 0 +25 4.013517 +26 3.968284 +27 0 +28 4.017851 +29 3.938152 +30 0 +31 4.018562 +32 3.824613 +33 0 +34 4.006959 +35 3.034414 +36 0 +37 33.10018 +38 14.49158 +39 28.73425 +40 0 +41 14.11949 +42 28.59406 +43 0 +44 13.8464 +45 28.45383 +46 0 +47 13.78425 +48 28.41491 +49 0 +50 13.80403 +51 28.4191 +52 0 +53 13.81449 +54 28.41999 +55 0 +56 13.83081 +57 28.43028 +58 0 +59 13.83659 +60 28.44722 + +Charge difference profile (A^-1): +1 -0.0007174307 +2 0.0020879 +3 0 +4 -0.00116232 +5 0.002684361 +6 0 +7 -0.001727975 +8 0.003616172 +9 0 +10 -0.003156935 +11 0.004955349 +12 0 +13 -0.003903014 +14 0.006745337 +15 0 +16 -0.004815262 +17 0.009038283 +18 0 +19 -0.006836744 +20 0.01249395 +21 0 +22 -0.01045015 +23 0.01845069 +24 0 +25 -0.01466851 +26 0.03051474 +27 0 +28 -0.0189943 +29 0.06063328 +30 0 +31 -0.01971331 +32 0.1741859 +33 0 +34 -0.008101972 +35 0.9643711 +36 0 +37 -4.677614 +38 -0.6752818 +39 -0.3088628 +40 0 +41 -0.309145 +42 -0.1714937 +43 0 +44 -0.03009888 +45 -0.0284416 +46 0 +47 0.02609874 +48 0.007657257 +49 0 +50 0.01227072 +51 0.006290242 +52 0 +53 -0.004140694 +54 0.002584769 +55 0 +56 -0.01450408 +57 -0.004888926 +58 0 +59 -0.02623933 +60 -0.02465494 + + +Inner cycle number 1: +Max det_pot = 0.005775264 + +Inner cycle number 2: +Max det_pot = 0.001157979 + +Inner cycle number 3: +Max det_pot = 0.001047192 + +Inner cycle number 4: +Max det_pot = 0.0009465967 + +Inner cycle number 5: +Max det_pot = 0.0008553076 + +Inner cycle number 6: +Max det_pot = 0.0007725283 + +Inner cycle number 7: +Max det_pot = 0.0006975197 + +Inner cycle number 8: +Max det_pot = 0.0006295972 + +Inner cycle number 9: +Max det_pot = 0.0005681278 + +Inner cycle number 10: +Max det_pot = 0.0005125285 + +Inner cycle number 11: +Max det_pot = 0.0004622631 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -5.508385e-05 +1 1.888775e-05 +2 -3.262402e-06 +3 4.669905e-05 +4 0.000294347 +5 0.000401672 +6 0.0005961451 +7 0.001067075 +8 0.001341694 +9 0.001731193 +10 0.002576234 +11 0.003141573 +12 0.003855295 +13 0.005133627 +14 0.005991049 +15 0.007009781 +16 0.00867663 +17 0.009623841 +18 0.01064757 +19 0.01236711 +20 0.0126325 +21 0.0126384 +22 0.01320859 +23 0.01067203 +24 0.007062629 +25 0.003349157 +26 -0.006816385 +27 -0.0195721 +28 -0.03390545 +29 -0.06120748 +30 -0.09338133 +31 -0.1297804 +32 -0.1952598 +33 -0.2682482 +34 -0.3497939 +35 -0.5537418 +36 -0.9055521 +37 -0.6397552 +38 -0.3606693 +39 -0.2686293 +40 -0.1765893 +41 -0.08690389 +42 -0.05568966 +43 -0.02447543 +44 -0.006620313 +45 -0.0004628547 +46 0.005694603 +47 0.004616098 +48 0.003518313 +49 0.002420527 +50 0.000136626 +51 -0.001605799 +52 -0.003348224 +53 -0.003698 +54 -0.005808948 +55 -0.007919895 +56 -0.007951837 +57 -0.01122069 +58 -0.01448953 +59 -0.0142073 +Maximum potential change = 0.0008930449 +Maximum charge distribution change = 0.00119777 + +Current early stop count is: 0 + +Starting outer iteration number: 602 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999568 +2 3.99671 +3 0 +4 4.000022 +5 3.9961 +6 0 +7 4.00058 +8 3.995182 +9 0 +10 4.002019 +11 3.99383 +12 0 +13 4.002758 +14 3.992056 +15 0 +16 4.003682 +17 3.989751 +18 0 +19 4.005698 +20 3.986311 +21 0 +22 4.009324 +23 3.98034 +24 0 +25 4.013534 +26 3.968285 +27 0 +28 4.017865 +29 3.938139 +30 0 +31 4.018565 +32 3.824565 +33 0 +34 4.00695 +35 3.034292 +36 0 +37 33.09916 +38 14.4905 +39 28.73397 +40 0 +41 14.11951 +42 28.59416 +43 0 +44 13.84649 +45 28.4539 +46 0 +47 13.78426 +48 28.41493 +49 0 +50 13.80401 +51 28.41909 +52 0 +53 13.81447 +54 28.41998 +55 0 +56 13.83079 +57 28.43027 +58 0 +59 13.83657 +60 28.44722 + +Charge difference profile (A^-1): +1 -0.0007200253 +2 0.002088719 +3 0 +4 -0.001165197 +5 0.002684977 +6 0 +7 -0.001731502 +8 0.003616265 +9 0 +10 -0.003161581 +11 0.004954425 +12 0 +13 -0.003909675 +14 0.006743057 +15 0 +16 -0.004824902 +17 0.009034191 +18 0 +19 -0.006850037 +20 0.01248801 +21 0 +22 -0.01046665 +23 0.01844446 +24 0 +25 -0.01468577 +26 0.03051328 +27 0 +28 -0.01900743 +29 0.06064613 +30 0 +31 -0.01971646 +32 0.1742332 +33 0 +34 -0.008093227 +35 0.9644925 +36 0 +37 -4.67659 +38 -0.6741985 +39 -0.3085818 +40 0 +41 -0.3091579 +42 -0.171588 +43 0 +44 -0.03019144 +45 -0.02851548 +46 0 +47 0.02608513 +48 0.007637916 +49 0 +50 0.01229121 +51 0.00629579 +52 0 +53 -0.004117727 +54 0.002593296 +55 0 +56 -0.01448727 +57 -0.004880949 +58 0 +59 -0.02622368 +60 -0.02464502 + + +Inner cycle number 1: +Max det_pot = 0.00577217 + +Inner cycle number 2: +Max det_pot = 0.001156507 + +Inner cycle number 3: +Max det_pot = 0.001045855 + +Inner cycle number 4: +Max det_pot = 0.000945383 + +Inner cycle number 5: +Max det_pot = 0.0008542067 + +Inner cycle number 6: +Max det_pot = 0.0007715304 + +Inner cycle number 7: +Max det_pot = 0.0006966158 + +Inner cycle number 8: +Max det_pot = 0.0006287789 + +Inner cycle number 9: +Max det_pot = 0.0005673875 + +Inner cycle number 10: +Max det_pot = 0.000511859 + +Inner cycle number 11: +Max det_pot = 0.0004616581 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -5.074314e-05 +1 2.338412e-05 +2 1.275139e-06 +3 5.135749e-05 +4 0.0002994916 +5 0.000407156 +6 0.0006020184 +7 0.001073726 +8 0.001348916 +9 0.001738957 +10 0.002584934 +11 0.003150875 +12 0.003864955 +13 0.005143918 +14 0.006001084 +15 0.007018785 +16 0.008684461 +17 0.009628365 +18 0.010647 +19 0.01236044 +20 0.01261555 +21 0.01260794 +22 0.01316232 +23 0.01060327 +24 0.006966737 +25 0.003222649 +26 -0.006982152 +27 -0.01978211 +28 -0.03416327 +29 -0.06152149 +30 -0.09375451 +31 -0.1302142 +32 -0.1957592 +33 -0.2688111 +34 -0.3504162 +35 -0.5544303 +36 -0.9063547 +37 -0.6404299 +38 -0.3612729 +39 -0.2691086 +40 -0.1769443 +41 -0.08713349 +42 -0.05585338 +43 -0.02457328 +44 -0.006663199 +45 -0.0004868716 +46 0.005689455 +47 0.004620216 +48 0.003524463 +49 0.00242871 +50 0.0001413431 +51 -0.001602455 +52 -0.003346253 +53 -0.003700649 +54 -0.005813494 +55 -0.007926339 +56 -0.007962007 +57 -0.0112321 +58 -0.01450219 +59 -0.0142221 +Maximum potential change = 0.0008918974 +Maximum charge distribution change = 0.0012037 + +Current early stop count is: 0 + +Starting outer iteration number: 603 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999571 +2 3.996709 +3 0 +4 4.000025 +5 3.996099 +6 0 +7 4.000583 +8 3.995182 +9 0 +10 4.002023 +11 3.993832 +12 0 +13 4.002765 +14 3.992058 +15 0 +16 4.003692 +17 3.989755 +18 0 +19 4.005712 +20 3.986317 +21 0 +22 4.00934 +23 3.980347 +24 0 +25 4.013551 +26 3.968287 +27 0 +28 4.017878 +29 3.938126 +30 0 +31 4.018568 +32 3.824519 +33 0 +34 4.006942 +35 3.034171 +36 0 +37 33.09813 +38 14.48941 +39 28.73369 +40 0 +41 14.11952 +42 28.59425 +43 0 +44 13.84659 +45 28.45398 +46 0 +47 13.78428 +48 28.41495 +49 0 +50 13.80399 +51 28.41909 +52 0 +53 13.81444 +54 28.41997 +55 0 +56 13.83077 +57 28.43026 +58 0 +59 13.83656 +60 28.44721 + +Charge difference profile (A^-1): +1 -0.0007226278 +2 0.002089375 +3 0 +4 -0.001168085 +5 0.0026854 +6 0 +7 -0.001735041 +8 0.003616146 +9 0 +10 -0.003166241 +11 0.004953301 +12 0 +13 -0.003916348 +14 0.006740561 +15 0 +16 -0.004834554 +17 0.009029849 +18 0 +19 -0.006863335 +20 0.01248181 +21 0 +22 -0.01048314 +23 0.018438 +24 0 +25 -0.014703 +26 0.03051157 +27 0 +28 -0.01902052 +29 0.06065869 +30 0 +31 -0.01971957 +32 0.1742801 +33 0 +34 -0.008084443 +35 0.9646134 +36 0 +37 -4.675557 +38 -0.6731098 +39 -0.308299 +40 0 +41 -0.3091691 +42 -0.1716816 +43 0 +44 -0.03028383 +45 -0.02858932 +46 0 +47 0.02607147 +48 0.007618532 +49 0 +50 0.01231167 +51 0.006301317 +52 0 +53 -0.004094774 +54 0.002601816 +55 0 +56 -0.01447047 +57 -0.004872969 +58 0 +59 -0.02620803 +60 -0.02463511 + + +Inner cycle number 1: +Max det_pot = 0.005769077 + +Inner cycle number 2: +Max det_pot = 0.001155033 + +Inner cycle number 3: +Max det_pot = 0.001044515 + +Inner cycle number 4: +Max det_pot = 0.0009441663 + +Inner cycle number 5: +Max det_pot = 0.0008531029 + +Inner cycle number 6: +Max det_pot = 0.0007705299 + +Inner cycle number 7: +Max det_pot = 0.0006957096 + +Inner cycle number 8: +Max det_pot = 0.0006279586 + +Inner cycle number 9: +Max det_pot = 0.0005666453 + +Inner cycle number 10: +Max det_pot = 0.0005111879 + +Inner cycle number 11: +Max det_pot = 0.0004610515 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -4.64005e-05 +1 2.787918e-05 +2 5.817007e-06 +3 5.601942e-05 +4 0.000304633 +5 0.0004126424 +6 0.0006078924 +7 0.00108037 +8 0.001356135 +9 0.001746716 +10 0.002593618 +11 0.003160161 +12 0.003874589 +13 0.005154166 +14 0.00601107 +15 0.007027721 +16 0.008692195 +17 0.009632776 +18 0.0106463 +19 0.0123536 +20 0.0125984 +21 0.01257723 +22 0.01311577 +23 0.01053422 +24 0.006870532 +25 0.003095807 +26 -0.007148235 +27 -0.01999241 +28 -0.03442136 +29 -0.06183569 +30 -0.09412779 +31 -0.1306479 +32 -0.1962584 +33 -0.2693737 +34 -0.351038 +35 -0.5551181 +36 -0.9071562 +37 -0.6411038 +38 -0.3618762 +39 -0.2695878 +40 -0.1772993 +41 -0.08736327 +42 -0.05601728 +43 -0.02467128 +44 -0.006706208 +45 -0.0005109812 +46 0.005684246 +47 0.004624306 +48 0.003530598 +49 0.002436889 +50 0.0001460681 +51 -0.001599102 +52 -0.003344272 +53 -0.003703287 +54 -0.00581803 +55 -0.007932773 +56 -0.007972166 +57 -0.0112435 +58 -0.01451483 +59 -0.01423689 +Maximum potential change = 0.0008907469 +Maximum charge distribution change = 0.001209646 + +Current early stop count is: 0 + +Starting outer iteration number: 604 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999574 +2 3.996709 +3 0 +4 4.000028 +5 3.996099 +6 0 +7 4.000587 +8 3.995183 +9 0 +10 4.002028 +11 3.993833 +12 0 +13 4.002771 +14 3.992061 +15 0 +16 4.003701 +17 3.98976 +18 0 +19 4.005725 +20 3.986323 +21 0 +22 4.009357 +23 3.980354 +24 0 +25 4.013569 +26 3.968289 +27 0 +28 4.017891 +29 3.938114 +30 0 +31 4.018571 +32 3.824472 +33 0 +34 4.006933 +35 3.034051 +36 0 +37 33.09709 +38 14.48832 +39 28.7334 +40 0 +41 14.11953 +42 28.59434 +43 0 +44 13.84668 +45 28.45405 +46 0 +47 13.78429 +48 28.41497 +49 0 +50 13.80397 +51 28.41908 +52 0 +53 13.81442 +54 28.41996 +55 0 +56 13.83075 +57 28.43025 +58 0 +59 13.83654 +60 28.4472 + +Charge difference profile (A^-1): +1 -0.0007252384 +2 0.002089868 +3 0 +4 -0.001170985 +5 0.002685631 +6 0 +7 -0.001738594 +8 0.003615813 +9 0 +10 -0.003170914 +11 0.004951977 +12 0 +13 -0.003923036 +14 0.006737848 +15 0 +16 -0.004844219 +17 0.009025258 +18 0 +19 -0.006876636 +20 0.01247534 +21 0 +22 -0.01049961 +23 0.01843131 +24 0 +25 -0.01472019 +26 0.03050962 +27 0 +28 -0.01903356 +29 0.06067097 +30 0 +31 -0.01972264 +32 0.1743267 +33 0 +34 -0.008075619 +35 0.9647338 +36 0 +37 -4.674515 +38 -0.6720158 +39 -0.3080142 +40 0 +41 -0.3091788 +42 -0.1717746 +43 0 +44 -0.03037606 +45 -0.02866311 +46 0 +47 0.02605775 +48 0.007599107 +49 0 +50 0.01233208 +51 0.006306822 +52 0 +53 -0.004071833 +54 0.00261033 +55 0 +56 -0.01445367 +57 -0.004864989 +58 0 +59 -0.0261924 +60 -0.02462521 + + +Inner cycle number 1: +Max det_pot = 0.005765985 + +Inner cycle number 2: +Max det_pot = 0.001153554 + +Inner cycle number 3: +Max det_pot = 0.001043171 + +Inner cycle number 4: +Max det_pot = 0.0009429464 + +Inner cycle number 5: +Max det_pot = 0.0008519964 + +Inner cycle number 6: +Max det_pot = 0.0007695269 + +Inner cycle number 7: +Max det_pot = 0.0006948011 + +Inner cycle number 8: +Max det_pot = 0.0006271362 + +Inner cycle number 9: +Max det_pot = 0.0005659013 + +Inner cycle number 10: +Max det_pot = 0.0005105151 + +Inner cycle number 11: +Max det_pot = 0.0004604434 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -4.205634e-05 +1 3.237263e-05 +2 1.03628e-05 +3 6.068442e-05 +4 0.0003097709 +5 0.0004181307 +6 0.0006137667 +7 0.001087005 +8 0.00136335 +9 0.001754468 +10 0.002602285 +11 0.003169429 +12 0.003884198 +13 0.005164371 +14 0.006021004 +15 0.007036589 +16 0.008699831 +17 0.009637072 +18 0.01064545 +19 0.01234657 +20 0.01258104 +21 0.0125463 +22 0.01306894 +23 0.01046487 +24 0.006774015 +25 0.002968631 +26 -0.007314634 +27 -0.020203 +28 -0.03467972 +29 -0.06215008 +30 -0.09450118 +31 -0.1310817 +32 -0.1967576 +33 -0.269936 +34 -0.3516594 +35 -0.5558052 +36 -0.9079568 +37 -0.6417769 +38 -0.3624793 +39 -0.2700668 +40 -0.1776543 +41 -0.08759324 +42 -0.05618134 +43 -0.02476944 +44 -0.006749342 +45 -0.0005351835 +46 0.005678975 +47 0.004628369 +48 0.003536717 +49 0.002445066 +50 0.000150801 +51 -0.00159574 +52 -0.003342281 +53 -0.003705913 +54 -0.005822555 +55 -0.007939197 +56 -0.007982315 +57 -0.01125489 +58 -0.01452746 +59 -0.01425166 +Maximum potential change = 0.0008895935 +Maximum charge distribution change = 0.001215607 + +Current early stop count is: 0 + +Starting outer iteration number: 605 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999576 +2 3.996708 +3 0 +4 4.000031 +5 3.996099 +6 0 +7 4.000591 +8 3.995183 +9 0 +10 4.002033 +11 3.993834 +12 0 +13 4.002778 +14 3.992064 +15 0 +16 4.003711 +17 3.989764 +18 0 +19 4.005738 +20 3.98633 +21 0 +22 4.009373 +23 3.980361 +24 0 +25 4.013586 +26 3.968291 +27 0 +28 4.017904 +29 3.938102 +30 0 +31 4.018574 +32 3.824426 +33 0 +34 4.006924 +35 3.033931 +36 0 +37 33.09604 +38 14.48722 +39 28.73312 +40 0 +41 14.11953 +42 28.59444 +43 0 +44 13.84677 +45 28.45413 +46 0 +47 13.7843 +48 28.41499 +49 0 +50 13.80395 +51 28.41908 +52 0 +53 13.8144 +54 28.41995 +55 0 +56 13.83074 +57 28.43025 +58 0 +59 13.83652 +60 28.44719 + +Charge difference profile (A^-1): +1 -0.0007278571 +2 0.002090193 +3 0 +4 -0.001173897 +5 0.002685664 +6 0 +7 -0.00174216 +8 0.00361526 +9 0 +10 -0.0031756 +11 0.004950448 +12 0 +13 -0.003929737 +14 0.006734914 +15 0 +16 -0.004853896 +17 0.009020409 +18 0 +19 -0.006889943 +20 0.0124686 +21 0 +22 -0.01051607 +23 0.01842437 +24 0 +25 -0.01473735 +26 0.03050741 +27 0 +28 -0.01904656 +29 0.06068294 +30 0 +31 -0.01972567 +32 0.1743729 +33 0 +34 -0.008066756 +35 0.9648537 +36 0 +37 -4.673465 +38 -0.6709163 +39 -0.3077275 +40 0 +41 -0.3091869 +42 -0.171867 +43 0 +44 -0.03046811 +45 -0.02873686 +46 0 +47 0.02604398 +48 0.007579639 +49 0 +50 0.01235246 +51 0.006312304 +52 0 +53 -0.004048907 +54 0.002618837 +55 0 +56 -0.01443686 +57 -0.004857009 +58 0 +59 -0.02617678 +60 -0.02461533 + + +Inner cycle number 1: +Max det_pot = 0.005762894 + +Inner cycle number 2: +Max det_pot = 0.001152071 + +Inner cycle number 3: +Max det_pot = 0.001041824 + +Inner cycle number 4: +Max det_pot = 0.0009417233 + +Inner cycle number 5: +Max det_pot = 0.0008508869 + +Inner cycle number 6: +Max det_pot = 0.0007685213 + +Inner cycle number 7: +Max det_pot = 0.0006938902 + +Inner cycle number 8: +Max det_pot = 0.0006263116 + +Inner cycle number 9: +Max det_pot = 0.0005651553 + +Inner cycle number 10: +Max det_pot = 0.0005098406 + +Inner cycle number 11: +Max det_pot = 0.0004598337 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -3.771107e-05 +1 3.686411e-05 +2 1.491213e-05 +3 6.535209e-05 +4 0.0003149048 +5 0.0004236205 +6 0.000619641 +7 0.001093632 +8 0.001370562 +9 0.001762214 +10 0.002610935 +11 0.00317868 +12 0.00389378 +13 0.005174532 +14 0.006030887 +15 0.007045386 +16 0.008707369 +17 0.009641254 +18 0.01064446 +19 0.01233937 +20 0.01256348 +21 0.01251512 +22 0.01302184 +23 0.01039523 +24 0.006677185 +25 0.002841123 +26 -0.007481349 +27 -0.02041389 +28 -0.03493835 +29 -0.06246466 +30 -0.09487466 +31 -0.1315154 +32 -0.1972565 +33 -0.2704981 +34 -0.3522804 +35 -0.5564917 +36 -0.9087562 +37 -0.642449 +38 -0.363082 +39 -0.2705457 +40 -0.1780094 +41 -0.0878234 +42 -0.05634558 +43 -0.02486776 +44 -0.0067926 +45 -0.0005594786 +46 0.005673643 +47 0.004632405 +48 0.003542822 +49 0.002453239 +50 0.0001555415 +51 -0.001592369 +52 -0.003340279 +53 -0.003708529 +54 -0.00582707 +55 -0.00794561 +56 -0.007992453 +57 -0.01126626 +58 -0.01454007 +59 -0.01426642 +Maximum potential change = 0.0008884372 +Maximum charge distribution change = 0.001221579 + +Current early stop count is: 0 + +Starting outer iteration number: 606 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999579 +2 3.996708 +3 0 +4 4.000034 +5 3.996099 +6 0 +7 4.000594 +8 3.995184 +9 0 +10 4.002037 +11 3.993836 +12 0 +13 4.002785 +14 3.992067 +15 0 +16 4.003721 +17 3.98977 +18 0 +19 4.005752 +20 3.986337 +21 0 +22 4.00939 +23 3.980368 +24 0 +25 4.013603 +26 3.968294 +27 0 +28 4.017917 +29 3.93809 +30 0 +31 4.018577 +32 3.82438 +33 0 +34 4.006915 +35 3.033812 +36 0 +37 33.09498 +38 14.48611 +39 28.73283 +40 0 +41 14.11954 +42 28.59453 +43 0 +44 13.84686 +45 28.4542 +46 0 +47 13.78432 +48 28.41501 +49 0 +50 13.80393 +51 28.41907 +52 0 +53 13.81437 +54 28.41994 +55 0 +56 13.83072 +57 28.43024 +58 0 +59 13.83651 +60 28.44718 + +Charge difference profile (A^-1): +1 -0.000730484 +2 0.002090343 +3 0 +4 -0.001176821 +5 0.00268549 +6 0 +7 -0.001745739 +8 0.003614475 +9 0 +10 -0.003180299 +11 0.0049487 +12 0 +13 -0.003936451 +14 0.006731744 +15 0 +16 -0.004863586 +17 0.009015285 +18 0 +19 -0.006903254 +20 0.01246156 +21 0 +22 -0.01053252 +23 0.01841718 +24 0 +25 -0.01475448 +26 0.03050492 +27 0 +28 -0.01905951 +29 0.06069459 +30 0 +31 -0.01972865 +32 0.1744188 +33 0 +34 -0.008057853 +35 0.964973 +36 0 +37 -4.672407 +38 -0.6698115 +39 -0.3074388 +40 0 +41 -0.3091933 +42 -0.1719588 +43 0 +44 -0.03055998 +45 -0.02881055 +46 0 +47 0.02603017 +48 0.00756013 +49 0 +50 0.01237279 +51 0.006317763 +52 0 +53 -0.004025996 +54 0.002627336 +55 0 +56 -0.01442006 +57 -0.004849029 +58 0 +59 -0.02616116 +60 -0.02460545 + + +Inner cycle number 1: +Max det_pot = 0.005759803 + +Inner cycle number 2: +Max det_pot = 0.001150585 + +Inner cycle number 3: +Max det_pot = 0.001040473 + +Inner cycle number 4: +Max det_pot = 0.0009404971 + +Inner cycle number 5: +Max det_pot = 0.0008497747 + +Inner cycle number 6: +Max det_pot = 0.0007675131 + +Inner cycle number 7: +Max det_pot = 0.0006929771 + +Inner cycle number 8: +Max det_pot = 0.000625485 + +Inner cycle number 9: +Max det_pot = 0.0005644074 + +Inner cycle number 10: +Max det_pot = 0.0005091643 + +Inner cycle number 11: +Max det_pot = 0.0004592225 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -3.336509e-05 +1 4.135328e-05 +2 1.946458e-05 +3 7.002202e-05 +4 0.0003200346 +5 0.0004291113 +6 0.0006255146 +7 0.00110025 +8 0.00137777 +9 0.001769952 +10 0.002619567 +11 0.003187913 +12 0.003903335 +13 0.005184649 +14 0.006040717 +15 0.007054114 +16 0.008714808 +17 0.009645319 +18 0.01064333 +19 0.01233197 +20 0.01254571 +21 0.01248371 +22 0.01297446 +23 0.0103253 +24 0.006580043 +25 0.002713283 +26 -0.007648379 +27 -0.02062507 +28 -0.03519724 +29 -0.06277943 +30 -0.09524825 +31 -0.1319492 +32 -0.1977554 +33 -0.2710598 +34 -0.3529009 +35 -0.5571775 +36 -0.9095547 +37 -0.6431202 +38 -0.3636845 +39 -0.2710244 +40 -0.1783644 +41 -0.08805375 +42 -0.05650999 +43 -0.02496623 +44 -0.006835982 +45 -0.0005838664 +46 0.005668249 +47 0.004636412 +48 0.00354891 +49 0.002461408 +50 0.0001602899 +51 -0.001588989 +52 -0.003338267 +53 -0.003711134 +54 -0.005831574 +55 -0.007952014 +56 -0.008002582 +57 -0.01127763 +58 -0.01455267 +59 -0.01428116 +Maximum potential change = 0.0008872778 +Maximum charge distribution change = 0.00122756 + +Current early stop count is: 0 + +Starting outer iteration number: 607 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999581 +2 3.996708 +3 0 +4 4.000037 +5 3.9961 +6 0 +7 4.000598 +8 3.995185 +9 0 +10 4.002042 +11 3.993838 +12 0 +13 4.002792 +14 3.99207 +15 0 +16 4.00373 +17 3.989775 +18 0 +19 4.005765 +20 3.986344 +21 0 +22 4.009406 +23 3.980375 +24 0 +25 4.01362 +26 3.968297 +27 0 +28 4.01793 +29 3.938079 +30 0 +31 4.01858 +32 3.824334 +33 0 +34 4.006906 +35 3.033693 +36 0 +37 33.09391 +38 14.485 +39 28.73254 +40 0 +41 14.11955 +42 28.59462 +43 0 +44 13.84695 +45 28.45427 +46 0 +47 13.78433 +48 28.41503 +49 0 +50 13.80391 +51 28.41907 +52 0 +53 13.81435 +54 28.41993 +55 0 +56 13.8307 +57 28.43023 +58 0 +59 13.83649 +60 28.44717 + +Charge difference profile (A^-1): +1 -0.0007331197 +2 0.002090301 +3 0 +4 -0.001179757 +5 0.002685084 +6 0 +7 -0.001749333 +8 0.003613429 +9 0 +10 -0.003185012 +11 0.004946708 +12 0 +13 -0.003943181 +14 0.00672831 +15 0 +16 -0.00487329 +17 0.009009849 +18 0 +19 -0.00691657 +20 0.01245419 +21 0 +22 -0.01054896 +23 0.01840968 +24 0 +25 -0.01477158 +26 0.0305021 +27 0 +28 -0.01907243 +29 0.06070584 +30 0 +31 -0.0197316 +32 0.1744642 +33 0 +34 -0.008048912 +35 0.9650918 +36 0 +37 -4.671339 +38 -0.6687014 +39 -0.3071482 +40 0 +41 -0.3091982 +42 -0.17205 +43 0 +44 -0.03065168 +45 -0.0288842 +46 0 +47 0.0260163 +48 0.007540579 +49 0 +50 0.01239308 +51 0.006323198 +52 0 +53 -0.004003102 +54 0.002635826 +55 0 +56 -0.01440327 +57 -0.004841053 +58 0 +59 -0.02614556 +60 -0.02459558 + + +Inner cycle number 1: +Max det_pot = 0.005756713 + +Inner cycle number 2: +Max det_pot = 0.001149094 + +Inner cycle number 3: +Max det_pot = 0.001039119 + +Inner cycle number 4: +Max det_pot = 0.0009392677 + +Inner cycle number 5: +Max det_pot = 0.0008486595 + +Inner cycle number 6: +Max det_pot = 0.0007665023 + +Inner cycle number 7: +Max det_pot = 0.0006920615 + +Inner cycle number 8: +Max det_pot = 0.0006246563 + +Inner cycle number 9: +Max det_pot = 0.0005636577 + +Inner cycle number 10: +Max det_pot = 0.0005084863 + +Inner cycle number 11: +Max det_pot = 0.0004586097 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -2.901881e-05 +1 4.58397e-05 +2 2.401977e-05 +3 7.46938e-05 +4 0.0003251596 +5 0.0004346028 +6 0.0006313871 +7 0.001106859 +8 0.001384974 +9 0.001777682 +10 0.00262818 +11 0.003197128 +12 0.003912862 +13 0.00519472 +14 0.006050495 +15 0.00706277 +16 0.008722148 +17 0.009649268 +18 0.01064205 +19 0.0123244 +20 0.01252773 +21 0.01245205 +22 0.0129268 +23 0.01025507 +24 0.006482589 +25 0.00258511 +26 -0.007815723 +27 -0.02083655 +28 -0.0354564 +29 -0.06309438 +30 -0.09562194 +31 -0.132383 +32 -0.1982541 +33 -0.2716212 +34 -0.3535209 +35 -0.5578626 +36 -0.9103521 +37 -0.6437905 +38 -0.3642866 +39 -0.271503 +40 -0.1787194 +41 -0.08828427 +42 -0.05667456 +43 -0.02506485 +44 -0.006879488 +45 -0.0006083471 +46 0.005662794 +47 0.004640392 +48 0.003554983 +49 0.002469575 +50 0.0001650459 +51 -0.001585599 +52 -0.003336245 +53 -0.003713728 +54 -0.005836067 +55 -0.007958407 +56 -0.008012701 +57 -0.01128898 +58 -0.01456526 +59 -0.01429589 +Maximum potential change = 0.0008861154 +Maximum charge distribution change = 0.001233546 + +Current early stop count is: 0 + +Starting outer iteration number: 608 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999584 +2 3.996709 +3 0 +4 4.00004 +5 3.9961 +6 0 +7 4.000601 +8 3.995187 +9 0 +10 4.002047 +11 3.99384 +12 0 +13 4.002798 +14 3.992074 +15 0 +16 4.00374 +17 3.989781 +18 0 +19 4.005778 +20 3.986352 +21 0 +22 4.009423 +23 3.980383 +24 0 +25 4.013637 +26 3.9683 +27 0 +28 4.017942 +29 3.938068 +30 0 +31 4.018583 +32 3.82429 +33 0 +34 4.006897 +35 3.033575 +36 0 +37 33.09283 +38 14.48389 +39 28.73224 +40 0 +41 14.11955 +42 28.59471 +43 0 +44 13.84704 +45 28.45435 +46 0 +47 13.78435 +48 28.41505 +49 0 +50 13.80389 +51 28.41906 +52 0 +53 13.81433 +54 28.41993 +55 0 +56 13.83069 +57 28.43022 +58 0 +59 13.83648 +60 28.44716 + +Charge difference profile (A^-1): +1 -0.0007357646 +2 0.002090034 +3 0 +4 -0.001182707 +5 0.002684397 +6 0 +7 -0.001752943 +8 0.003612055 +9 0 +10 -0.00318974 +11 0.004944412 +12 0 +13 -0.003949926 +14 0.006724542 +15 0 +16 -0.004883009 +17 0.009004012 +18 0 +19 -0.006929895 +20 0.01244637 +21 0 +22 -0.01056539 +23 0.01840177 +24 0 +25 -0.01478866 +26 0.0304988 +27 0 +28 -0.0190853 +29 0.06071653 +30 0 +31 -0.01973451 +32 0.174509 +33 0 +34 -0.008039935 +35 0.9652097 +36 0 +37 -4.670264 +38 -0.6675858 +39 -0.3068556 +40 0 +41 -0.3092014 +42 -0.1721406 +43 0 +44 -0.0307432 +45 -0.0289578 +46 0 +47 0.02600239 +48 0.007520986 +49 0 +50 0.01241334 +51 0.00632861 +52 0 +53 -0.003980228 +54 0.002644305 +55 0 +56 -0.0143865 +57 -0.004833086 +58 0 +59 -0.02612997 +60 -0.02458572 + + +Inner cycle number 1: +Max det_pot = 0.005753623 + +Inner cycle number 2: +Max det_pot = 0.0011476 + +Inner cycle number 3: +Max det_pot = 0.001037761 + +Inner cycle number 4: +Max det_pot = 0.000938035 + +Inner cycle number 5: +Max det_pot = 0.0008475414 + +Inner cycle number 6: +Max det_pot = 0.0007654889 + +Inner cycle number 7: +Max det_pot = 0.0006911436 + +Inner cycle number 8: +Max det_pot = 0.0006238254 + +Inner cycle number 9: +Max det_pot = 0.000562906 + +Inner cycle number 10: +Max det_pot = 0.0005078066 + +Inner cycle number 11: +Max det_pot = 0.0004579954 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -2.467266e-05 +1 5.03228e-05 +2 2.857728e-05 +3 7.936699e-05 +4 0.0003302793 +5 0.0004400944 +6 0.000637258 +7 0.001113458 +8 0.001392172 +9 0.001785404 +10 0.002636775 +11 0.003206323 +12 0.003922361 +13 0.005204746 +14 0.00606022 +15 0.007071354 +16 0.008729387 +17 0.009653099 +18 0.01064062 +19 0.01231663 +20 0.01250955 +21 0.01242016 +22 0.01287886 +23 0.01018454 +24 0.006384822 +25 0.002456604 +26 -0.007983382 +27 -0.02104831 +28 -0.03571582 +29 -0.06340953 +30 -0.09599573 +31 -0.1328167 +32 -0.1987526 +33 -0.2721823 +34 -0.3541405 +35 -0.5585471 +36 -0.9111484 +37 -0.64446 +38 -0.3648885 +39 -0.2719815 +40 -0.1790745 +41 -0.08851499 +42 -0.05683931 +43 -0.02516363 +44 -0.006923118 +45 -0.0006329205 +46 0.005657277 +47 0.004644344 +48 0.003561041 +49 0.002477738 +50 0.0001698096 +51 -0.001582201 +52 -0.003334212 +53 -0.003716311 +54 -0.00584055 +55 -0.007964789 +56 -0.008022809 +57 -0.01130032 +58 -0.01457784 +59 -0.0143106 +Maximum potential change = 0.00088495 +Maximum charge distribution change = 0.001239522 + +Current early stop count is: 0 + +Starting outer iteration number: 609 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999587 +2 3.996709 +3 0 +4 4.000043 +5 3.996102 +6 0 +7 4.000605 +8 3.995188 +9 0 +10 4.002052 +11 3.993843 +12 0 +13 4.002805 +14 3.992078 +15 0 +16 4.00375 +17 3.989787 +18 0 +19 4.005792 +20 3.986361 +21 0 +22 4.009439 +23 3.980392 +24 0 +25 4.013654 +26 3.968304 +27 0 +28 4.017955 +29 3.938059 +30 0 +31 4.018586 +32 3.824246 +33 0 +34 4.006888 +35 3.033458 +36 0 +37 33.09175 +38 14.48277 +39 28.73195 +40 0 +41 14.11955 +42 28.5948 +43 0 +44 13.84714 +45 28.45442 +46 0 +47 13.78436 +48 28.41507 +49 0 +50 13.80387 +51 28.41905 +52 0 +53 13.8143 +54 28.41992 +55 0 +56 13.83067 +57 28.43021 +58 0 +59 13.83646 +60 28.44715 + +Charge difference profile (A^-1): +1 -0.0007384208 +2 0.002089437 +3 0 +4 -0.001185674 +5 0.002683276 +6 0 +7 -0.001756572 +8 0.003610153 +9 0 +10 -0.003194487 +11 0.004941629 +12 0 +13 -0.003956691 +14 0.006720237 +15 0 +16 -0.004892751 +17 0.008997502 +18 0 +19 -0.006943235 +20 0.01243775 +21 0 +22 -0.01058181 +23 0.01839314 +24 0 +25 -0.01480571 +26 0.03049461 +27 0 +28 -0.01909816 +29 0.06072617 +30 0 +31 -0.0197374 +32 0.1745525 +33 0 +34 -0.008030934 +35 0.9653265 +36 0 +37 -4.669179 +38 -0.6664649 +39 -0.3065612 +40 0 +41 -0.309203 +42 -0.1722305 +43 0 +44 -0.03083452 +45 -0.02903133 +46 0 +47 0.02598843 +48 0.007501353 +49 0 +50 0.01243355 +51 0.006333998 +52 0 +53 -0.00395738 +54 0.002652769 +55 0 +56 -0.01436977 +57 -0.004825139 +58 0 +59 -0.02611439 +60 -0.02457587 + + +Inner cycle number 1: +Max det_pot = 0.005750538 + +Inner cycle number 2: +Max det_pot = 0.001146102 + +Inner cycle number 3: +Max det_pot = 0.0010364 + +Inner cycle number 4: +Max det_pot = 0.0009367992 + +Inner cycle number 5: +Max det_pot = 0.0008464205 + +Inner cycle number 6: +Max det_pot = 0.0007644729 + +Inner cycle number 7: +Max det_pot = 0.0006902234 + +Inner cycle number 8: +Max det_pot = 0.0006229924 + +Inner cycle number 9: +Max det_pot = 0.0005621524 + +Inner cycle number 10: +Max det_pot = 0.0005071252 + +Inner cycle number 11: +Max det_pot = 0.0004573795 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -2.032716e-05 +1 5.480167e-05 +2 3.313663e-05 +3 8.404107e-05 +4 0.0003353925 +5 0.0004455856 +6 0.0006431268 +7 0.001120046 +8 0.001399364 +9 0.001793117 +10 0.002645349 +11 0.003215498 +12 0.003931832 +13 0.005214724 +14 0.00606989 +15 0.007079866 +16 0.008736522 +17 0.009656812 +18 0.01063905 +19 0.01230868 +20 0.01249115 +21 0.01238803 +22 0.01283064 +23 0.01011372 +24 0.006286743 +25 0.002327763 +26 -0.008151355 +27 -0.02126037 +28 -0.03597552 +29 -0.06372486 +30 -0.09636962 +31 -0.1332505 +32 -0.199251 +33 -0.2727431 +34 -0.3547597 +35 -0.5592309 +36 -0.9119437 +37 -0.6451285 +38 -0.3654901 +39 -0.2724598 +40 -0.1794295 +41 -0.08874589 +42 -0.05700423 +43 -0.02526256 +44 -0.006966872 +45 -0.0006575867 +46 0.005651698 +47 0.004648268 +48 0.003567083 +49 0.002485898 +50 0.0001745809 +51 -0.001578794 +52 -0.003332169 +53 -0.003718883 +54 -0.005845022 +55 -0.007971162 +56 -0.008032907 +57 -0.01131165 +58 -0.0145904 +59 -0.0143253 +Maximum potential change = 0.0008837816 +Maximum charge distribution change = 0.001245448 + +Current early stop count is: 0 + +Starting outer iteration number: 610 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999589 +2 3.996711 +3 0 +4 4.000046 +5 3.996104 +6 0 +7 4.000609 +8 3.995192 +9 0 +10 4.002056 +11 3.993847 +12 0 +13 4.002812 +14 3.992084 +15 0 +16 4.00376 +17 3.989796 +18 0 +19 4.005805 +20 3.986372 +21 0 +22 4.009455 +23 3.980402 +24 0 +25 4.013671 +26 3.968311 +27 0 +28 4.017968 +29 3.938052 +30 0 +31 4.018589 +32 3.824206 +33 0 +34 4.006879 +35 3.033345 +36 0 +37 33.09066 +38 14.48164 +39 28.73165 +40 0 +41 14.11955 +42 28.59489 +43 0 +44 13.84723 +45 28.45449 +46 0 +47 13.78437 +48 28.41509 +49 0 +50 13.80385 +51 28.41905 +52 0 +53 13.81428 +54 28.41991 +55 0 +56 13.83065 +57 28.43021 +58 0 +59 13.83645 +60 28.44714 + +Charge difference profile (A^-1): +1 -0.0007410967 +2 0.002088099 +3 0 +4 -0.00118867 +5 0.002681105 +6 0 +7 -0.00176024 +8 0.00360691 +9 0 +10 -0.003199265 +11 0.004937624 +12 0 +13 -0.003963492 +14 0.006714563 +15 0 +16 -0.004902541 +17 0.008989216 +18 0 +19 -0.00695662 +20 0.01242698 +21 0 +22 -0.01059826 +23 0.01838248 +24 0 +25 -0.01482277 +26 0.03048784 +27 0 +28 -0.01911105 +29 0.06073274 +30 0 +31 -0.01974034 +32 0.1745924 +33 0 +34 -0.008021954 +35 0.9654398 +36 0 +37 -4.668087 +38 -0.6653389 +39 -0.3062648 +40 0 +41 -0.309203 +42 -0.1723198 +43 0 +44 -0.03092563 +45 -0.02910479 +46 0 +47 0.02597446 +48 0.007481687 +49 0 +50 0.01245376 +51 0.006339381 +52 0 +53 -0.003934571 +54 0.002661203 +55 0 +56 -0.01435314 +57 -0.004817248 +58 0 +59 -0.02609885 +60 -0.02456604 + + +Inner cycle number 1: +Max det_pot = 0.005747468 + +Inner cycle number 2: +Max det_pot = 0.0011446 + +Inner cycle number 3: +Max det_pot = 0.001035035 + +Inner cycle number 4: +Max det_pot = 0.0009355605 + +Inner cycle number 5: +Max det_pot = 0.0008452969 + +Inner cycle number 6: +Max det_pot = 0.0007634546 + +Inner cycle number 7: +Max det_pot = 0.000689301 + +Inner cycle number 8: +Max det_pot = 0.0006221575 + +Inner cycle number 9: +Max det_pot = 0.000561397 + +Inner cycle number 10: +Max det_pot = 0.0005064422 + +Inner cycle number 11: +Max det_pot = 0.0004567622 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -1.598317e-05 +1 5.92738e-05 +2 3.769719e-05 +3 8.871524e-05 +4 0.0003404956 +5 0.0004510757 +6 0.0006489923 +7 0.001126617 +8 0.00140655 +9 0.00180082 +10 0.002653898 +11 0.003224653 +12 0.003941272 +13 0.00522465 +14 0.006079505 +15 0.007088304 +16 0.008743549 +17 0.009660406 +18 0.01063733 +19 0.01230054 +20 0.01247255 +21 0.01235566 +22 0.01278214 +23 0.01004261 +24 0.00618835 +25 0.002198579 +26 -0.008319644 +27 -0.02147272 +28 -0.03623549 +29 -0.06404038 +30 -0.09674362 +31 -0.1336843 +32 -0.1997493 +33 -0.2733036 +34 -0.3553784 +35 -0.559914 +36 -0.9127379 +37 -0.6457961 +38 -0.3660914 +39 -0.272938 +40 -0.1797845 +41 -0.08897697 +42 -0.05716931 +43 -0.02536165 +44 -0.00701075 +45 -0.0006823456 +46 0.005646058 +47 0.004652164 +48 0.003573109 +49 0.002494054 +50 0.0001793599 +51 -0.001575378 +52 -0.003330115 +53 -0.003721444 +54 -0.005849484 +55 -0.007977524 +56 -0.008042995 +57 -0.01132297 +58 -0.01460295 +59 -0.01433998 +Maximum potential change = 0.0008826104 +Maximum charge distribution change = 0.001251119 + +Current early stop count is: 0 + +Starting outer iteration number: 611 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999592 +2 3.996714 +3 0 +4 4.000049 +5 3.996109 +6 0 +7 4.000612 +8 3.995199 +9 0 +10 4.002061 +11 3.993855 +12 0 +13 4.002819 +14 3.992094 +15 0 +16 4.00377 +17 3.98981 +18 0 +19 4.005819 +20 3.98639 +21 0 +22 4.009472 +23 3.98042 +24 0 +25 4.013688 +26 3.968326 +27 0 +28 4.017981 +29 3.938056 +30 0 +31 4.018592 +32 3.824179 +33 0 +34 4.00687 +35 3.033242 +36 0 +37 33.08956 +38 14.48051 +39 28.73136 +40 0 +41 14.11955 +42 28.59498 +43 0 +44 13.84732 +45 28.45457 +46 0 +47 13.78439 +48 28.41511 +49 0 +50 13.80383 +51 28.41904 +52 0 +53 13.81426 +54 28.4199 +55 0 +56 13.83064 +57 28.4302 +58 0 +59 13.83643 +60 28.44713 + +Charge difference profile (A^-1): +1 -0.0007438341 +2 0.002084529 +3 0 +4 -0.001191754 +5 0.00267566 +6 0 +7 -0.001764022 +8 0.003599385 +9 0 +10 -0.003204136 +11 0.004929734 +12 0 +13 -0.0039704 +14 0.006704516 +15 0 +16 -0.004912488 +17 0.008975161 +18 0 +19 -0.006970171 +20 0.01240905 +21 0 +22 -0.01061484 +23 0.0183651 +24 0 +25 -0.01483997 +26 0.03047238 +27 0 +28 -0.01912417 +29 0.06072887 +30 0 +31 -0.01974355 +32 0.1746197 +33 0 +34 -0.00801317 +35 0.9655424 +36 0 +37 -4.666988 +38 -0.6642088 +39 -0.3059671 +40 0 +41 -0.3092014 +42 -0.1724085 +43 0 +44 -0.03101659 +45 -0.0291782 +46 0 +47 0.02596043 +48 0.007462032 +49 0 +50 0.01247427 +51 0.00634494 +52 0 +53 -0.003911727 +54 0.002669601 +55 0 +56 -0.01433663 +57 -0.004809423 +58 0 +59 -0.0260834 +60 -0.02455627 + + +Inner cycle number 1: +Max det_pot = 0.005744457 + +Inner cycle number 2: +Max det_pot = 0.001143096 + +Inner cycle number 3: +Max det_pot = 0.001033668 + +Inner cycle number 4: +Max det_pot = 0.0009343199 + +Inner cycle number 5: +Max det_pot = 0.0008441716 + +Inner cycle number 6: +Max det_pot = 0.0007624347 + +Inner cycle number 7: +Max det_pot = 0.0006883772 + +Inner cycle number 8: +Max det_pot = 0.0006213213 + +Inner cycle number 9: +Max det_pot = 0.0005606406 + +Inner cycle number 10: +Max det_pot = 0.0005057582 + +Inner cycle number 11: +Max det_pot = 0.000456144 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -1.164282e-05 +1 6.373111e-05 +2 4.22576e-05 +3 9.33875e-05 +4 0.0003455768 +5 0.0004565627 +6 0.0006548521 +7 0.001133156 +8 0.001413727 +9 0.00180851 +10 0.002662408 +11 0.003233784 +12 0.003950679 +13 0.005234507 +14 0.006089061 +15 0.007096664 +16 0.008750446 +17 0.009663877 +18 0.01063546 +19 0.01229217 +20 0.01245373 +21 0.01232304 +22 0.01273332 +23 0.009971192 +24 0.006089639 +25 0.002069021 +26 -0.00848825 +27 -0.02168536 +28 -0.03649577 +29 -0.06435609 +30 -0.09711771 +31 -0.1341182 +32 -0.2002474 +33 -0.2738638 +34 -0.3559967 +35 -0.5605965 +36 -0.9135311 +37 -0.6464628 +38 -0.3666924 +39 -0.273416 +40 -0.1801396 +41 -0.08920823 +42 -0.05733456 +43 -0.02546089 +44 -0.007054751 +45 -0.0007071973 +46 0.005640357 +47 0.004656032 +48 0.003579119 +49 0.002502207 +50 0.0001841465 +51 -0.001571953 +52 -0.003328052 +53 -0.003723994 +54 -0.005853935 +55 -0.007983877 +56 -0.008053073 +57 -0.01133428 +58 -0.01461548 +59 -0.01435465 +Maximum potential change = 0.0008814375 +Maximum charge distribution change = 0.001255685 + +Current early stop count is: 0 + +Starting outer iteration number: 612 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999595 +2 3.996714 +3 0 +4 4.000052 +5 3.996109 +6 0 +7 4.000616 +8 3.995199 +9 0 +10 4.002066 +11 3.993856 +12 0 +13 4.002826 +14 3.992097 +15 0 +16 4.003779 +17 3.989814 +18 0 +19 4.005832 +20 3.986395 +21 0 +22 4.009488 +23 3.980425 +24 0 +25 4.013705 +26 3.968326 +27 0 +28 4.017994 +29 3.938041 +30 0 +31 4.018595 +32 3.824129 +33 0 +34 4.006861 +35 3.033121 +36 0 +37 33.08845 +38 14.47937 +39 28.73106 +40 0 +41 14.11955 +42 28.59507 +43 0 +44 13.84741 +45 28.45464 +46 0 +47 13.7844 +48 28.41513 +49 0 +50 13.80381 +51 28.41904 +52 0 +53 13.81424 +54 28.41989 +55 0 +56 13.83062 +57 28.43019 +58 0 +59 13.83642 +60 28.44712 + +Charge difference profile (A^-1): +1 -0.0007465275 +2 0.002084629 +3 0 +4 -0.001194759 +5 0.002675787 +6 0 +7 -0.001767681 +8 0.0035993 +9 0 +10 -0.003208928 +11 0.00492858 +12 0 +13 -0.003977204 +14 0.006702084 +15 0 +16 -0.004922235 +17 0.008971267 +18 0 +19 -0.006983485 +20 0.01240391 +21 0 +22 -0.0106312 +23 0.01835979 +24 0 +25 -0.01485689 +26 0.03047276 +27 0 +28 -0.01913679 +29 0.06074397 +30 0 +31 -0.01974619 +32 0.1746699 +33 0 +34 -0.008003971 +35 0.9656641 +36 0 +37 -4.665876 +38 -0.6630712 +39 -0.3056665 +40 0 +41 -0.309198 +42 -0.1724966 +43 0 +44 -0.03110775 +45 -0.02925184 +46 0 +47 0.02594609 +48 0.007442294 +49 0 +50 0.01249463 +51 0.006350458 +52 0 +53 -0.003888616 +54 0.002678197 +55 0 +56 -0.01431919 +57 -0.004801091 +58 0 +59 -0.02606777 +60 -0.02454652 + + +Inner cycle number 1: +Max det_pot = 0.005741373 + +Inner cycle number 2: +Max det_pot = 0.001141585 + +Inner cycle number 3: +Max det_pot = 0.001032295 + +Inner cycle number 4: +Max det_pot = 0.0009330735 + +Inner cycle number 5: +Max det_pot = 0.0008430411 + +Inner cycle number 6: +Max det_pot = 0.00076141 + +Inner cycle number 7: +Max det_pot = 0.0006874492 + +Inner cycle number 8: +Max det_pot = 0.0006204812 + +Inner cycle number 9: +Max det_pot = 0.0005598806 + +Inner cycle number 10: +Max det_pot = 0.000505071 + +Inner cycle number 11: +Max det_pot = 0.0004555229 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -7.304372e-06 +1 6.818965e-05 +2 4.681854e-05 +3 9.805944e-05 +4 0.0003506604 +5 0.0004620479 +6 0.0006607084 +7 0.001139696 +8 0.001420897 +9 0.00181619 +10 0.002670908 +11 0.003242894 +12 0.003960056 +13 0.005244329 +14 0.006098562 +15 0.007104949 +16 0.008757256 +17 0.009667228 +18 0.01063344 +19 0.01228364 +20 0.01243471 +21 0.01229018 +22 0.01268424 +23 0.009899483 +24 0.005990616 +25 0.001939158 +26 -0.008657171 +27 -0.0218983 +28 -0.03675629 +29 -0.06467198 +30 -0.09749191 +31 -0.1345521 +32 -0.2007454 +33 -0.2744237 +34 -0.3566146 +35 -0.5612783 +36 -0.9143232 +37 -0.6471285 +38 -0.3672932 +39 -0.2738939 +40 -0.1804946 +41 -0.08943968 +42 -0.05749998 +43 -0.02556029 +44 -0.007098877 +45 -0.0007321421 +46 0.005634593 +47 0.004659872 +48 0.003585114 +49 0.002510357 +50 0.0001889408 +51 -0.001568518 +52 -0.003325978 +53 -0.003726533 +54 -0.005858376 +55 -0.007990219 +56 -0.008063141 +57 -0.01134557 +58 -0.01462801 +59 -0.0143693 +Maximum potential change = 0.0008802591 +Maximum charge distribution change = 0.001264004 + +Current early stop count is: 0 + +Starting outer iteration number: 613 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999598 +2 3.996713 +3 0 +4 4.000055 +5 3.996108 +6 0 +7 4.00062 +8 3.995198 +9 0 +10 4.002071 +11 3.993856 +12 0 +13 4.002832 +14 3.992097 +15 0 +16 4.003789 +17 3.989815 +18 0 +19 4.005845 +20 3.986397 +21 0 +22 4.009505 +23 3.980428 +24 0 +25 4.013722 +26 3.968322 +27 0 +28 4.018006 +29 3.938021 +30 0 +31 4.018597 +32 3.824073 +33 0 +34 4.006852 +35 3.032995 +36 0 +37 33.08732 +38 14.47823 +39 28.73075 +40 0 +41 14.11954 +42 28.59515 +43 0 +44 13.8475 +45 28.45471 +46 0 +47 13.78442 +48 28.41515 +49 0 +50 13.80379 +51 28.41903 +52 0 +53 13.81421 +54 28.41988 +55 0 +56 13.8306 +57 28.43018 +58 0 +59 13.8364 +60 28.44711 + +Charge difference profile (A^-1): +1 -0.0007491826 +2 0.002085489 +3 0 +4 -0.001197718 +5 0.002677106 +6 0 +7 -0.001771284 +8 0.003600838 +9 0 +10 -0.003213672 +11 0.004928883 +12 0 +13 -0.003983955 +14 0.006701311 +15 0 +16 -0.004931903 +17 0.00896963 +18 0 +19 -0.006996704 +20 0.01240163 +21 0 +22 -0.01064746 +23 0.01835718 +24 0 +25 -0.01487368 +26 0.03047673 +27 0 +28 -0.01914922 +29 0.06076342 +30 0 +31 -0.01974862 +32 0.1747254 +33 0 +34 -0.00799459 +35 0.9657901 +36 0 +37 -4.664754 +38 -0.6619272 +39 -0.3053636 +40 0 +41 -0.309193 +42 -0.172584 +43 0 +44 -0.03119847 +45 -0.02932526 +46 0 +47 0.02593185 +48 0.007422456 +49 0 +50 0.01251447 +51 0.006355645 +52 0 +53 -0.00386577 +54 0.00268671 +55 0 +56 -0.01430212 +57 -0.004792955 +58 0 +59 -0.02605214 +60 -0.02453669 + + +Inner cycle number 1: +Max det_pot = 0.005738247 + +Inner cycle number 2: +Max det_pot = 0.001140069 + +Inner cycle number 3: +Max det_pot = 0.001030918 + +Inner cycle number 4: +Max det_pot = 0.0009318231 + +Inner cycle number 5: +Max det_pot = 0.0008419069 + +Inner cycle number 6: +Max det_pot = 0.0007603821 + +Inner cycle number 7: +Max det_pot = 0.0006865182 + +Inner cycle number 8: +Max det_pot = 0.0006196385 + +Inner cycle number 9: +Max det_pot = 0.0005591182 + +Inner cycle number 10: +Max det_pot = 0.0005043817 + +Inner cycle number 11: +Max det_pot = 0.0004548999 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 -2.967105e-06 +1 7.265083e-05 +2 5.138016e-05 +3 0.0001027317 +4 0.0003557486 +5 0.0004675317 +6 0.000666562 +7 0.00114624 +8 0.001428059 +9 0.00182386 +10 0.002679401 +11 0.003251983 +12 0.003969403 +13 0.005254118 +14 0.006108006 +15 0.007113162 +16 0.008763983 +17 0.009670459 +18 0.01063127 +19 0.01227495 +20 0.01241547 +21 0.01225708 +22 0.01263491 +23 0.00982748 +24 0.005891284 +25 0.001808997 +26 -0.008826403 +27 -0.02211152 +28 -0.03701704 +29 -0.06498806 +30 -0.0978662 +31 -0.1349859 +32 -0.2012432 +33 -0.2749834 +34 -0.3572319 +35 -0.5619594 +36 -0.9151143 +37 -0.6477934 +38 -0.3678936 +39 -0.2743716 +40 -0.1808496 +41 -0.0896713 +42 -0.05766557 +43 -0.02565983 +44 -0.007143127 +45 -0.0007571797 +46 0.005628767 +47 0.004663684 +48 0.003591093 +49 0.002518503 +50 0.0001937425 +51 -0.001565075 +52 -0.003323893 +53 -0.003729061 +54 -0.005862805 +55 -0.00799655 +56 -0.008073198 +57 -0.01135686 +58 -0.01464052 +59 -0.01438393 +Maximum potential change = 0.0008790769 +Maximum charge distribution change = 0.001271025 + +Current early stop count is: 0 + +Starting outer iteration number: 614 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9996 +2 3.996714 +3 0 +4 4.000058 +5 3.996109 +6 0 +7 4.000623 +8 3.995199 +9 0 +10 4.002076 +11 3.993858 +12 0 +13 4.002839 +14 3.992101 +15 0 +16 4.003799 +17 3.989821 +18 0 +19 4.005858 +20 3.986404 +21 0 +22 4.009521 +23 3.980435 +24 0 +25 4.013739 +26 3.968324 +27 0 +28 4.018019 +29 3.938009 +30 0 +31 4.0186 +32 3.824026 +33 0 +34 4.006842 +35 3.032876 +36 0 +37 33.08619 +38 14.47708 +39 28.73045 +40 0 +41 14.11953 +42 28.59524 +43 0 +44 13.84759 +45 28.45479 +46 0 +47 13.78443 +48 28.41517 +49 0 +50 13.80377 +51 28.41903 +52 0 +53 13.81419 +54 28.41987 +55 0 +56 13.83059 +57 28.43017 +58 0 +59 13.83638 +60 28.4471 + +Charge difference profile (A^-1): +1 -0.0007518696 +2 0.002084854 +3 0 +4 -0.001200724 +5 0.002676258 +6 0 +7 -0.00177495 +8 0.003599564 +9 0 +10 -0.003218464 +11 0.004926629 +12 0 +13 -0.003990761 +14 0.006697666 +15 0 +16 -0.004941656 +17 0.008964227 +18 0 +19 -0.007010008 +20 0.0123947 +21 0 +22 -0.01066377 +23 0.01835021 +24 0 +25 -0.01489052 +26 0.03047508 +27 0 +28 -0.01916174 +29 0.06077615 +30 0 +31 -0.01975117 +32 0.1747728 +33 0 +34 -0.007985283 +35 0.965909 +36 0 +37 -4.663624 +38 -0.6607786 +39 -0.305059 +40 0 +41 -0.3091865 +42 -0.1726708 +43 0 +44 -0.03128893 +45 -0.02939857 +46 0 +47 0.02591763 +48 0.007402597 +49 0 +50 0.01253436 +51 0.006360856 +52 0 +53 -0.003842987 +54 0.002695165 +55 0 +56 -0.01428527 +57 -0.004784941 +58 0 +59 -0.02603657 +60 -0.02452687 + + +Inner cycle number 1: +Max det_pot = 0.005735127 + +Inner cycle number 2: +Max det_pot = 0.001138549 + +Inner cycle number 3: +Max det_pot = 0.001029538 + +Inner cycle number 4: +Max det_pot = 0.00093057 + +Inner cycle number 5: +Max det_pot = 0.0008407704 + +Inner cycle number 6: +Max det_pot = 0.000759352 + +Inner cycle number 7: +Max det_pot = 0.0006855852 + +Inner cycle number 8: +Max det_pot = 0.000618794 + +Inner cycle number 9: +Max det_pot = 0.0005583543 + +Inner cycle number 10: +Max det_pot = 0.0005036909 + +Inner cycle number 11: +Max det_pot = 0.0004542756 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 1.368152e-06 +1 7.710835e-05 +2 5.594193e-05 +3 0.0001074033 +4 0.0003608322 +5 0.0004730134 +6 0.0006724118 +7 0.001152775 +8 0.001435215 +9 0.001831519 +10 0.002687876 +11 0.00326105 +12 0.003978719 +13 0.005263861 +14 0.006117394 +15 0.007121299 +16 0.008770612 +17 0.009673569 +18 0.01062895 +19 0.01226607 +20 0.01239602 +21 0.01222374 +22 0.01258531 +23 0.009755182 +24 0.005791641 +25 0.001678515 +26 -0.008995946 +27 -0.02232503 +28 -0.03727803 +29 -0.06530433 +30 -0.09824058 +31 -0.1354197 +32 -0.2017409 +33 -0.2755427 +34 -0.3578488 +35 -0.5626398 +36 -0.9159042 +37 -0.6484573 +38 -0.3684937 +39 -0.2748491 +40 -0.1812046 +41 -0.0899031 +42 -0.05783132 +43 -0.02575953 +44 -0.0071875 +45 -0.0007823101 +46 0.00562288 +47 0.004667467 +48 0.003597056 +49 0.002526645 +50 0.0001985516 +51 -0.001561623 +52 -0.003321798 +53 -0.003731578 +54 -0.005867224 +55 -0.00800287 +56 -0.008083246 +57 -0.01136813 +58 -0.01465301 +59 -0.01439855 +Maximum potential change = 0.0008778922 +Maximum charge distribution change = 0.001276252 + +Current early stop count is: 0 + +Starting outer iteration number: 615 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999603 +2 3.996715 +3 0 +4 4.000061 +5 3.99611 +6 0 +7 4.000627 +8 3.995202 +9 0 +10 4.00208 +11 3.993862 +12 0 +13 4.002846 +14 3.992106 +15 0 +16 4.003809 +17 3.989828 +18 0 +19 4.005872 +20 3.986413 +21 0 +22 4.009537 +23 3.980443 +24 0 +25 4.013756 +26 3.968327 +27 0 +28 4.018031 +29 3.937999 +30 0 +31 4.018602 +32 3.823982 +33 0 +34 4.006833 +35 3.03276 +36 0 +37 33.08506 +38 14.47593 +39 28.73014 +40 0 +41 14.11953 +42 28.59533 +43 0 +44 13.84768 +45 28.45486 +46 0 +47 13.78444 +48 28.41519 +49 0 +50 13.80375 +51 28.41902 +52 0 +53 13.81417 +54 28.41987 +55 0 +56 13.83057 +57 28.43017 +58 0 +59 13.83637 +60 28.44709 + +Charge difference profile (A^-1): +1 -0.0007545783 +2 0.00208353 +3 0 +4 -0.00120376 +5 0.002674454 +6 0 +7 -0.001778652 +8 0.003597087 +9 0 +10 -0.003223287 +11 0.004923277 +12 0 +13 -0.003997602 +14 0.006692794 +15 0 +16 -0.004951453 +17 0.008957246 +18 0 +19 -0.00702335 +20 0.01238587 +21 0 +22 -0.01068009 +23 0.01834147 +24 0 +25 -0.01490735 +26 0.0304712 +27 0 +28 -0.01917429 +29 0.06078621 +30 0 +31 -0.01975375 +32 0.1748171 +33 0 +34 -0.007975981 +35 0.966025 +36 0 +37 -4.662486 +38 -0.6596248 +39 -0.3047525 +40 0 +41 -0.3091782 +42 -0.172757 +43 0 +44 -0.0313792 +45 -0.02947182 +46 0 +47 0.02590335 +48 0.007382708 +49 0 +50 0.01255429 +51 0.006366082 +52 0 +53 -0.003820212 +54 0.002703606 +55 0 +56 -0.01426846 +57 -0.004776946 +58 0 +59 -0.02602103 +60 -0.02451707 + + +Inner cycle number 1: +Max det_pot = 0.00573201 + +Inner cycle number 2: +Max det_pot = 0.001137026 + +Inner cycle number 3: +Max det_pot = 0.001028154 + +Inner cycle number 4: +Max det_pot = 0.0009293138 + +Inner cycle number 5: +Max det_pot = 0.000839631 + +Inner cycle number 6: +Max det_pot = 0.0007583194 + +Inner cycle number 7: +Max det_pot = 0.00068465 + +Inner cycle number 8: +Max det_pot = 0.0006179475 + +Inner cycle number 9: +Max det_pot = 0.0005575884 + +Inner cycle number 10: +Max det_pot = 0.0005029984 + +Inner cycle number 11: +Max det_pot = 0.0004536498 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 5.700819e-06 +1 8.156023e-05 +2 6.050341e-05 +3 0.0001120738 +4 0.0003659085 +5 0.0004784925 +6 0.0006782574 +7 0.001159299 +8 0.001442362 +9 0.001839166 +10 0.002696329 +11 0.003270094 +12 0.003988002 +13 0.005273557 +14 0.006126724 +15 0.00712936 +16 0.008777138 +17 0.009676557 +18 0.01062649 +19 0.01225701 +20 0.01237637 +21 0.01219017 +22 0.01253542 +23 0.009682591 +24 0.005691687 +25 0.001547705 +26 -0.0091658 +27 -0.02253883 +28 -0.03753928 +29 -0.06562077 +30 -0.09861506 +31 -0.1358535 +32 -0.2022384 +33 -0.2761017 +34 -0.3584652 +35 -0.5633195 +36 -0.9166932 +37 -0.6491203 +38 -0.3690935 +39 -0.2753265 +40 -0.1815596 +41 -0.09013509 +42 -0.05799724 +43 -0.02585939 +44 -0.007231997 +45 -0.0008075334 +46 0.005616931 +47 0.004671222 +48 0.003603002 +49 0.002534783 +50 0.0002033681 +51 -0.001558163 +52 -0.003319694 +53 -0.003734085 +54 -0.005871633 +55 -0.008009181 +56 -0.008093283 +57 -0.01137939 +58 -0.01466549 +59 -0.01441316 +Maximum potential change = 0.0008767046 +Maximum charge distribution change = 0.001281969 + +Current early stop count is: 0 + +Starting outer iteration number: 616 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999606 +2 3.996717 +3 0 +4 4.000064 +5 3.996113 +6 0 +7 4.000631 +8 3.995205 +9 0 +10 4.002085 +11 3.993866 +12 0 +13 4.002853 +14 3.992111 +15 0 +16 4.003818 +17 3.989835 +18 0 +19 4.005885 +20 3.986422 +21 0 +22 4.009554 +23 3.980453 +24 0 +25 4.013773 +26 3.968332 +27 0 +28 4.018044 +29 3.93799 +30 0 +31 4.018605 +32 3.823939 +33 0 +34 4.006824 +35 3.032645 +36 0 +37 33.08391 +38 14.47477 +39 28.72983 +40 0 +41 14.11952 +42 28.59541 +43 0 +44 13.84777 +45 28.45493 +46 0 +47 13.78446 +48 28.41521 +49 0 +50 13.80373 +51 28.41902 +52 0 +53 13.81414 +54 28.41986 +55 0 +56 13.83055 +57 28.43016 +58 0 +59 13.83635 +60 28.44708 + +Charge difference profile (A^-1): +1 -0.0007573039 +2 0.00208181 +3 0 +4 -0.001206819 +5 0.002672137 +6 0 +7 -0.00178238 +8 0.003593995 +9 0 +10 -0.003228133 +11 0.00491936 +12 0 +13 -0.004004468 +14 0.0066873 +15 0 +16 -0.004961278 +17 0.008949491 +18 0 +19 -0.007036712 +20 0.01237615 +21 0 +22 -0.01069642 +23 0.0183319 +24 0 +25 -0.01492418 +26 0.03046633 +27 0 +28 -0.01918681 +29 0.0607951 +30 0 +31 -0.01975631 +32 0.1748599 +33 0 +34 -0.007966657 +35 0.9661396 +36 0 +37 -4.661339 +38 -0.6584657 +39 -0.304444 +40 0 +41 -0.3091684 +42 -0.1728425 +43 0 +44 -0.0314693 +45 -0.02954503 +46 0 +47 0.02588902 +48 0.007362782 +49 0 +50 0.0125742 +51 0.006371304 +52 0 +53 -0.003797445 +54 0.002712038 +55 0 +56 -0.01425165 +57 -0.00476895 +58 0 +59 -0.0260055 +60 -0.02450729 + + +Inner cycle number 1: +Max det_pot = 0.005728892 + +Inner cycle number 2: +Max det_pot = 0.001135499 + +Inner cycle number 3: +Max det_pot = 0.001026766 + +Inner cycle number 4: +Max det_pot = 0.0009280544 + +Inner cycle number 5: +Max det_pot = 0.0008384887 + +Inner cycle number 6: +Max det_pot = 0.0007572841 + +Inner cycle number 7: +Max det_pot = 0.0006837123 + +Inner cycle number 8: +Max det_pot = 0.0006170987 + +Inner cycle number 9: +Max det_pot = 0.0005568206 + +Inner cycle number 10: +Max det_pot = 0.0005023042 + +Inner cycle number 11: +Max det_pot = 0.0004530223 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 1.003035e-05 +1 8.600544e-05 +2 6.506413e-05 +3 0.0001167426 +4 0.0003709762 +5 0.0004839685 +6 0.000684098 +7 0.001165808 +8 0.0014495 +9 0.001846801 +10 0.00270476 +11 0.003279115 +12 0.003997254 +13 0.005283201 +14 0.006135996 +15 0.007137345 +16 0.008783557 +17 0.009679424 +18 0.01062387 +19 0.01224776 +20 0.0123565 +21 0.01215635 +22 0.01248526 +23 0.009609705 +24 0.005591423 +25 0.001416566 +26 -0.009335964 +27 -0.02275291 +28 -0.03780079 +29 -0.06593739 +30 -0.09898963 +31 -0.1362872 +32 -0.2027358 +33 -0.2766604 +34 -0.3590812 +35 -0.5639985 +36 -0.917481 +37 -0.6497823 +38 -0.369693 +39 -0.2758038 +40 -0.1819145 +41 -0.09036725 +42 -0.05816332 +43 -0.02595939 +44 -0.007276618 +45 -0.0008328495 +46 0.005610919 +47 0.004674948 +48 0.003608933 +49 0.002542917 +50 0.000208192 +51 -0.001554693 +52 -0.003317579 +53 -0.00373658 +54 -0.005876031 +55 -0.008015481 +56 -0.008103309 +57 -0.01139064 +58 -0.01467796 +59 -0.01442775 +Maximum potential change = 0.0008755139 +Maximum charge distribution change = 0.001287893 + +Current early stop count is: 0 + +Starting outer iteration number: 617 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999608 +2 3.996719 +3 0 +4 4.000067 +5 3.996115 +6 0 +7 4.000635 +8 3.995208 +9 0 +10 4.00209 +11 3.99387 +12 0 +13 4.00286 +14 3.992117 +15 0 +16 4.003828 +17 3.989844 +18 0 +19 4.005898 +20 3.986433 +21 0 +22 4.00957 +23 3.980463 +24 0 +25 4.013789 +26 3.968338 +27 0 +28 4.018056 +29 3.937982 +30 0 +31 4.018607 +32 3.823897 +33 0 +34 4.006814 +35 3.032532 +36 0 +37 33.08275 +38 14.4736 +39 28.72952 +40 0 +41 14.1195 +42 28.5955 +43 0 +44 13.84786 +45 28.45501 +46 0 +47 13.78447 +48 28.41523 +49 0 +50 13.80371 +51 28.41901 +52 0 +53 13.81412 +54 28.41985 +55 0 +56 13.83054 +57 28.43015 +58 0 +59 13.83634 +60 28.44707 + +Charge difference profile (A^-1): +1 -0.0007600452 +2 0.002079767 +3 0 +4 -0.001209898 +5 0.002669422 +6 0 +7 -0.001786131 +8 0.003590447 +9 0 +10 -0.003233001 +11 0.004915021 +12 0 +13 -0.004011357 +14 0.006681345 +15 0 +16 -0.004971126 +17 0.008941179 +18 0 +19 -0.007050092 +20 0.01236581 +21 0 +22 -0.01071275 +23 0.01832177 +24 0 +25 -0.01494098 +26 0.03046081 +27 0 +28 -0.01919932 +29 0.06080322 +30 0 +31 -0.01975885 +32 0.174902 +33 0 +34 -0.007957303 +35 0.9662532 +36 0 +37 -4.660183 +38 -0.6573012 +39 -0.3041336 +40 0 +41 -0.3091569 +42 -0.1729274 +43 0 +44 -0.03155922 +45 -0.02961819 +46 0 +47 0.02587465 +48 0.007342818 +49 0 +50 0.01259408 +51 0.006376513 +52 0 +53 -0.003774687 +54 0.002720465 +55 0 +56 -0.01423484 +57 -0.004760952 +58 0 +59 -0.02598998 +60 -0.02449753 + + +Inner cycle number 1: +Max det_pot = 0.005725775 + +Inner cycle number 2: +Max det_pot = 0.001133968 + +Inner cycle number 3: +Max det_pot = 0.001025375 + +Inner cycle number 4: +Max det_pot = 0.0009267915 + +Inner cycle number 5: +Max det_pot = 0.0008373433 + +Inner cycle number 6: +Max det_pot = 0.000756246 + +Inner cycle number 7: +Max det_pot = 0.0006827721 + +Inner cycle number 8: +Max det_pot = 0.0006162478 + +Inner cycle number 9: +Max det_pot = 0.0005560508 + +Inner cycle number 10: +Max det_pot = 0.0005016081 + +Inner cycle number 11: +Max det_pot = 0.0004523932 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 1.435619e-05 +1 9.044316e-05 +2 6.962362e-05 +3 0.0001214093 +4 0.0003760343 +5 0.0004894409 +6 0.000689933 +7 0.001172303 +8 0.001456629 +9 0.001854423 +10 0.002713166 +11 0.003288113 +12 0.004006472 +13 0.005292794 +14 0.006145209 +15 0.007145252 +16 0.00878987 +17 0.009682167 +18 0.01062111 +19 0.01223832 +20 0.01233642 +21 0.01212228 +22 0.01243482 +23 0.009536524 +24 0.005490847 +25 0.001285097 +26 -0.009506439 +27 -0.02296728 +28 -0.03806256 +29 -0.0662542 +30 -0.0993643 +31 -0.136721 +32 -0.203233 +33 -0.2772188 +34 -0.3596967 +35 -0.5646769 +36 -0.9182678 +37 -0.6504435 +38 -0.3702922 +39 -0.2762808 +40 -0.1822695 +41 -0.09059959 +42 -0.05832957 +43 -0.02605955 +44 -0.007321363 +45 -0.0008582584 +46 0.005604846 +47 0.004678646 +48 0.003614847 +49 0.002551048 +50 0.0002130233 +51 -0.001551215 +52 -0.003315453 +53 -0.003739065 +54 -0.005880418 +55 -0.008021771 +56 -0.008113326 +57 -0.01140187 +58 -0.01469042 +59 -0.01444232 +Maximum potential change = 0.0008743199 +Maximum charge distribution change = 0.00129388 + +Current early stop count is: 0 + +Starting outer iteration number: 618 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999611 +2 3.996721 +3 0 +4 4.00007 +5 3.996119 +6 0 +7 4.000638 +8 3.995212 +9 0 +10 4.002095 +11 3.993875 +12 0 +13 4.002867 +14 3.992124 +15 0 +16 4.003838 +17 3.989853 +18 0 +19 4.005912 +20 3.986444 +21 0 +22 4.009586 +23 3.980474 +24 0 +25 4.013806 +26 3.968344 +27 0 +28 4.018069 +29 3.937974 +30 0 +31 4.01861 +32 3.823855 +33 0 +34 4.006805 +35 3.032419 +36 0 +37 33.08159 +38 14.47243 +39 28.72921 +40 0 +41 14.11949 +42 28.59558 +43 0 +44 13.84795 +45 28.45508 +46 0 +47 13.78449 +48 28.41525 +49 0 +50 13.80369 +51 28.41901 +52 0 +53 13.8141 +54 28.41984 +55 0 +56 13.83052 +57 28.43014 +58 0 +59 13.83632 +60 28.44706 + +Charge difference profile (A^-1): +1 -0.0007628028 +2 0.002077414 +3 0 +4 -0.001212999 +5 0.002666331 +6 0 +7 -0.001789906 +8 0.003586474 +9 0 +10 -0.003237892 +11 0.004910289 +12 0 +13 -0.004018269 +14 0.006674962 +15 0 +16 -0.004980999 +17 0.008932359 +18 0 +19 -0.007063487 +20 0.01235492 +21 0 +22 -0.01072908 +23 0.01831114 +24 0 +25 -0.01495777 +26 0.03045473 +27 0 +28 -0.01921179 +29 0.06081068 +30 0 +31 -0.01976137 +32 0.1749432 +33 0 +34 -0.00794792 +35 0.966366 +36 0 +37 -4.659018 +38 -0.6561313 +39 -0.3038212 +40 0 +41 -0.3091437 +42 -0.1730116 +43 0 +44 -0.03164895 +45 -0.0296913 +46 0 +47 0.02586021 +48 0.007322815 +49 0 +50 0.01261394 +51 0.006381704 +52 0 +53 -0.003751941 +54 0.002728886 +55 0 +56 -0.01421802 +57 -0.004752951 +58 0 +59 -0.02597448 +60 -0.02448777 + + +Inner cycle number 1: +Max det_pot = 0.005722657 + +Inner cycle number 2: +Max det_pot = 0.001132432 + +Inner cycle number 3: +Max det_pot = 0.00102398 + +Inner cycle number 4: +Max det_pot = 0.0009255252 + +Inner cycle number 5: +Max det_pot = 0.0008361948 + +Inner cycle number 6: +Max det_pot = 0.0007552052 + +Inner cycle number 7: +Max det_pot = 0.0006818294 + +Inner cycle number 8: +Max det_pot = 0.0006153945 + +Inner cycle number 9: +Max det_pot = 0.0005552789 + +Inner cycle number 10: +Max det_pot = 0.0005009102 + +Inner cycle number 11: +Max det_pot = 0.0004520857 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 1.867776e-05 +1 9.487259e-05 +2 7.418141e-05 +3 0.0001260732 +4 0.0003810819 +5 0.0004949092 +6 0.000695762 +7 0.001178783 +8 0.001463748 +9 0.001862032 +10 0.002721547 +11 0.003297085 +12 0.004015656 +13 0.005302334 +14 0.006154362 +15 0.007153081 +16 0.008796074 +17 0.009684787 +18 0.01061819 +19 0.01222869 +20 0.01231613 +21 0.01208798 +22 0.0123841 +23 0.009463049 +24 0.005389961 +25 0.001153297 +26 -0.009677224 +27 -0.02318193 +28 -0.03832459 +29 -0.06657119 +30 -0.09973905 +31 -0.1371548 +32 -0.2037301 +33 -0.2777769 +34 -0.3603117 +35 -0.5653546 +36 -0.9190535 +37 -0.6511036 +38 -0.370891 +39 -0.2767577 +40 -0.1826244 +41 -0.0908321 +42 -0.05849598 +43 -0.02615986 +44 -0.007366231 +45 -0.0008837602 +46 0.005598711 +47 0.004682316 +48 0.003620745 +49 0.002559175 +50 0.0002178618 +51 -0.001547728 +52 -0.003313318 +53 -0.003741538 +54 -0.005884795 +55 -0.008028051 +56 -0.008123332 +57 -0.0114131 +58 -0.01470286 +59 -0.01445688 +Maximum potential change = 0.0008731228 +Maximum charge distribution change = 0.001299885 + +Current early stop count is: 0 + +Starting outer iteration number: 619 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999614 +2 3.996724 +3 0 +4 4.000073 +5 3.996122 +6 0 +7 4.000642 +8 3.995217 +9 0 +10 4.0021 +11 3.99388 +12 0 +13 4.002874 +14 3.99213 +15 0 +16 4.003848 +17 3.989862 +18 0 +19 4.005925 +20 3.986455 +21 0 +22 4.009603 +23 3.980485 +24 0 +25 4.013823 +26 3.968351 +27 0 +28 4.018081 +29 3.937967 +30 0 +31 4.018612 +32 3.823815 +33 0 +34 4.006796 +35 3.032307 +36 0 +37 33.08041 +38 14.47126 +39 28.7289 +40 0 +41 14.11948 +42 28.59567 +43 0 +44 13.84804 +45 28.45515 +46 0 +47 13.7845 +48 28.41527 +49 0 +50 13.80367 +51 28.419 +52 0 +53 13.81408 +54 28.41983 +55 0 +56 13.8305 +57 28.43013 +58 0 +59 13.83631 +60 28.44705 + +Charge difference profile (A^-1): +1 -0.0007655776 +2 0.002074741 +3 0 +4 -0.001216122 +5 0.002662855 +6 0 +7 -0.001793705 +8 0.003582071 +9 0 +10 -0.003242807 +11 0.00490516 +12 0 +13 -0.004025207 +14 0.006668146 +15 0 +16 -0.004990897 +17 0.008923025 +18 0 +19 -0.007076901 +20 0.01234347 +21 0 +22 -0.0107454 +23 0.0183 +24 0 +25 -0.01497454 +26 0.03044811 +27 0 +28 -0.01922424 +29 0.06081749 +30 0 +31 -0.01976387 +32 0.1749838 +33 0 +34 -0.007938509 +35 0.9664779 +36 0 +37 -4.657844 +38 -0.654956 +39 -0.3035068 +40 0 +41 -0.3091289 +42 -0.1730953 +43 0 +44 -0.03173851 +45 -0.02976436 +46 0 +47 0.02584573 +48 0.007302772 +49 0 +50 0.01263376 +51 0.006386875 +52 0 +53 -0.003729206 +54 0.002737301 +55 0 +56 -0.0142012 +57 -0.004744947 +58 0 +59 -0.02595898 +60 -0.02447802 + + +Inner cycle number 1: +Max det_pot = 0.005719539 + +Inner cycle number 2: +Max det_pot = 0.001130893 + +Inner cycle number 3: +Max det_pot = 0.001022581 + +Inner cycle number 4: +Max det_pot = 0.0009242555 + +Inner cycle number 5: +Max det_pot = 0.0008350433 + +Inner cycle number 6: +Max det_pot = 0.0007541615 + +Inner cycle number 7: +Max det_pot = 0.0006808842 + +Inner cycle number 8: +Max det_pot = 0.000614539 + +Inner cycle number 9: +Max det_pot = 0.000554505 + +Inner cycle number 10: +Max det_pot = 0.0005002104 + +Inner cycle number 11: +Max det_pot = 0.0004519543 +... converged at inner iteration number: 11 + +Converged potential from Poisson solver (V): +0 2.299443e-05 +1 9.929292e-05 +2 7.873696e-05 +3 0.0001307339 +4 0.0003861182 +5 0.0005003728 +6 0.0007015841 +7 0.001185245 +8 0.001470857 +9 0.001869627 +10 0.002729901 +11 0.003306033 +12 0.004024806 +13 0.00531182 +14 0.006163455 +15 0.00716083 +16 0.008802168 +17 0.009687282 +18 0.01061512 +19 0.01221887 +20 0.01229563 +21 0.01205343 +22 0.01233309 +23 0.009389278 +24 0.005288763 +25 0.001021166 +26 -0.009848319 +27 -0.02339688 +28 -0.03858688 +29 -0.06688835 +30 -0.1001139 +31 -0.1375886 +32 -0.204227 +33 -0.2783347 +34 -0.3609263 +35 -0.5660316 +36 -0.9198381 +37 -0.6517629 +38 -0.3714896 +39 -0.2772345 +40 -0.1829794 +41 -0.09106479 +42 -0.05866256 +43 -0.02626032 +44 -0.007411223 +45 -0.0009093549 +46 0.005592513 +47 0.004685957 +48 0.003626627 +49 0.002567297 +50 0.0002227077 +51 -0.001544232 +52 -0.003311173 +53 -0.003744001 +54 -0.005889161 +55 -0.00803432 +56 -0.008133329 +57 -0.01142431 +58 -0.01471529 +59 -0.01447143 +Maximum potential change = 0.0008719224 +Maximum charge distribution change = 0.001305893 + +Current early stop count is: 0 + +Starting outer iteration number: 620 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999617 +2 3.996727 +3 0 +4 4.000076 +5 3.996126 +6 0 +7 4.000646 +8 3.995221 +9 0 +10 4.002105 +11 3.993885 +12 0 +13 4.002881 +14 3.992138 +15 0 +16 4.003858 +17 3.989872 +18 0 +19 4.005939 +20 3.986467 +21 0 +22 4.009619 +23 3.980497 +24 0 +25 4.01384 +26 3.968358 +27 0 +28 4.018094 +29 3.937961 +30 0 +31 4.018615 +32 3.823775 +33 0 +34 4.006786 +35 3.032196 +36 0 +37 33.07923 +38 14.47008 +39 28.72858 +40 0 +41 14.11946 +42 28.59575 +43 0 +44 13.84813 +45 28.45523 +46 0 +47 13.78452 +48 28.41529 +49 0 +50 13.80365 +51 28.419 +52 0 +53 13.81405 +54 28.41982 +55 0 +56 13.83049 +57 28.43013 +58 0 +59 13.83629 +60 28.44704 + +Charge difference profile (A^-1): +1 -0.0007683709 +2 0.002071731 +3 0 +4 -0.001219269 +5 0.002658975 +6 0 +7 -0.001797532 +8 0.003577215 +9 0 +10 -0.003247748 +11 0.004899611 +12 0 +13 -0.004032172 +14 0.006660876 +15 0 +16 -0.005000822 +17 0.008913153 +18 0 +19 -0.007090335 +20 0.01233144 +21 0 +22 -0.01076173 +23 0.01828834 +24 0 +25 -0.01499129 +26 0.03044091 +27 0 +28 -0.01923667 +29 0.06082362 +30 0 +31 -0.01976634 +32 0.1750236 +33 0 +34 -0.007929071 +35 0.966589 +36 0 +37 -4.656661 +38 -0.6537753 +39 -0.3031904 +40 0 +41 -0.3091124 +42 -0.1731782 +43 0 +44 -0.03182789 +45 -0.02983736 +46 0 +47 0.0258312 +48 0.007282689 +49 0 +50 0.01265354 +51 0.006392027 +52 0 +53 -0.003706483 +54 0.00274571 +55 0 +56 -0.01418438 +57 -0.004736939 +58 0 +59 -0.02594348 +60 -0.02446829 + + +Inner cycle number 1: +Max det_pot = 0.005716421 + +Inner cycle number 2: +Max det_pot = 0.001129349 + +Inner cycle number 3: +Max det_pot = 0.001021178 + +Inner cycle number 4: +Max det_pot = 0.0009229823 + +Inner cycle number 5: +Max det_pot = 0.0008338886 + +Inner cycle number 6: +Max det_pot = 0.000753115 + +Inner cycle number 7: +Max det_pot = 0.0006799364 + +Inner cycle number 8: +Max det_pot = 0.0006136811 + +Inner cycle number 9: +Max det_pot = 0.000553729 + +Inner cycle number 10: +Max det_pot = 0.0004995088 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 2.730331e-05 +1 0.0001034587 +2 8.287573e-05 +3 0.0001353687 +4 0.0003908611 +5 0.0005053356 +6 0.0007073725 +7 0.001191329 +8 0.00147731 +9 0.001877173 +10 0.002737763 +11 0.003314143 +12 0.004033878 +13 0.005320726 +14 0.006171657 +15 0.007168458 +16 0.008807827 +17 0.009689409 +18 0.01061189 +19 0.01220944 +20 0.01227673 +21 0.01201875 +22 0.01228474 +23 0.009321839 +24 0.005187632 +25 0.0008962733 +26 -0.01000427 +27 -0.02361123 +28 -0.03883438 +29 -0.06717693 +30 -0.1004872 +31 -0.1379971 +32 -0.2046786 +33 -0.2788899 +34 -0.3615075 +35 -0.5666704 +36 -0.9205765 +37 -0.6523834 +38 -0.3720536 +39 -0.2776838 +40 -0.1833141 +41 -0.09128444 +42 -0.05881984 +43 -0.02635524 +44 -0.00745379 +45 -0.0009335913 +46 0.005586607 +47 0.004689365 +48 0.003632161 +49 0.002574958 +50 0.0002272869 +51 -0.001540926 +52 -0.003309139 +53 -0.003746314 +54 -0.00589327 +55 -0.008040226 +56 -0.008142751 +57 -0.01143488 +58 -0.01472701 +59 -0.01448513 +Maximum potential change = 0.0008256692 +Maximum charge distribution change = 0.001314535 + +Current early stop count is: 0 + +Starting outer iteration number: 621 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999619 +2 3.99673 +3 0 +4 4.00008 +5 3.99613 +6 0 +7 4.00065 +8 3.995226 +9 0 +10 4.00211 +11 3.993891 +12 0 +13 4.002887 +14 3.992145 +15 0 +16 4.003868 +17 3.989882 +18 0 +19 4.005951 +20 3.98648 +21 0 +22 4.009633 +23 3.98051 +24 0 +25 4.013853 +26 3.968369 +27 0 +28 4.0181 +29 3.937962 +30 0 +31 4.018608 +32 3.823747 +33 0 +34 4.006766 +35 3.032099 +36 0 +37 33.07809 +38 14.46895 +39 28.72828 +40 0 +41 14.11944 +42 28.59583 +43 0 +44 13.84821 +45 28.4553 +46 0 +47 13.78453 +48 28.41531 +49 0 +50 13.80363 +51 28.41899 +52 0 +53 13.81403 +54 28.41982 +55 0 +56 13.83047 +57 28.43012 +58 0 +59 13.83628 +60 28.44703 + +Charge difference profile (A^-1): +1 -0.0007711242 +2 0.002068617 +3 0 +4 -0.001222405 +5 0.002654974 +6 0 +7 -0.001801349 +8 0.003572254 +9 0 +10 -0.003252665 +11 0.00489403 +12 0 +13 -0.004039043 +14 0.00665357 +15 0 +16 -0.005010451 +17 0.008903085 +18 0 +19 -0.007102983 +20 0.01231876 +21 0 +22 -0.01077628 +23 0.01827498 +24 0 +25 -0.01500453 +26 0.03042993 +27 0 +28 -0.01924302 +29 0.0608227 +30 0 +31 -0.01975969 +32 0.1750519 +33 0 +34 -0.007908583 +35 0.966686 +36 0 +37 -4.655525 +38 -0.6526446 +39 -0.3028869 +40 0 +41 -0.309095 +42 -0.1732567 +43 0 +44 -0.0319129 +45 -0.02990695 +46 0 +47 0.02581727 +48 0.007263488 +49 0 +50 0.01267237 +51 0.006396921 +52 0 +53 -0.003684823 +54 0.002753728 +55 0 +56 -0.01416832 +57 -0.004729295 +58 0 +59 -0.02592871 +60 -0.02445901 + + +Inner cycle number 1: +Max det_pot = 0.00568001 + +Inner cycle number 2: +Max det_pot = 0.001127886 + +Inner cycle number 3: +Max det_pot = 0.00101985 + +Inner cycle number 4: +Max det_pot = 0.0009217763 + +Inner cycle number 5: +Max det_pot = 0.0008327948 + +Inner cycle number 6: +Max det_pot = 0.0007521238 + +Inner cycle number 7: +Max det_pot = 0.0006790387 + +Inner cycle number 8: +Max det_pot = 0.0006128686 + +Inner cycle number 9: +Max det_pot = 0.0005529939 + +Inner cycle number 10: +Max det_pot = 0.0004988442 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 3.15834e-05 +1 0.000107642 +2 8.707658e-05 +3 0.0001399722 +4 0.0003956219 +5 0.0005103712 +6 0.0007131194 +7 0.001197434 +8 0.001483855 +9 0.001884661 +10 0.002745648 +11 0.003322357 +12 0.004042862 +13 0.005329637 +14 0.006179933 +15 0.007175964 +16 0.008813423 +17 0.009691455 +18 0.01060853 +19 0.01219978 +20 0.01225734 +21 0.01198403 +22 0.01223584 +23 0.009253064 +24 0.005086789 +25 0.0007703039 +26 -0.01016299 +27 -0.02382461 +28 -0.0390837 +29 -0.06747027 +30 -0.1008584 +31 -0.1384084 +32 -0.2051374 +33 -0.2794416 +34 -0.3620925 +35 -0.5673131 +36 -0.9213186 +37 -0.6530069 +38 -0.3726207 +39 -0.2781357 +40 -0.1836508 +41 -0.09150556 +42 -0.05897821 +43 -0.02645086 +44 -0.007496721 +45 -0.0009580556 +46 0.00558061 +47 0.004692768 +48 0.003637714 +49 0.002582661 +50 0.0002318999 +51 -0.001537592 +52 -0.003307084 +53 -0.003748632 +54 -0.005897395 +55 -0.008046158 +56 -0.00815222 +57 -0.0114455 +58 -0.01473878 +59 -0.01449891 +Maximum potential change = 0.0008245884 +Maximum charge distribution change = 0.001262799 + +Current early stop count is: 0 + +Starting outer iteration number: 622 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999622 +2 3.996733 +3 0 +4 4.000083 +5 3.996134 +6 0 +7 4.000654 +8 3.995232 +9 0 +10 4.002115 +11 3.993897 +12 0 +13 4.002894 +14 3.992153 +15 0 +16 4.003877 +17 3.989892 +18 0 +19 4.005964 +20 3.986493 +21 0 +22 4.009648 +23 3.980524 +24 0 +25 4.013866 +26 3.96838 +27 0 +28 4.018107 +29 3.937964 +30 0 +31 4.018602 +32 3.823719 +33 0 +34 4.006746 +35 3.032003 +36 0 +37 33.07696 +38 14.46782 +39 28.72797 +40 0 +41 14.11942 +42 28.5959 +43 0 +44 13.8483 +45 28.45536 +46 0 +47 13.78454 +48 28.41533 +49 0 +50 13.80361 +51 28.41899 +52 0 +53 13.81401 +54 28.41981 +55 0 +56 13.83045 +57 28.43011 +58 0 +59 13.83626 +60 28.44702 + +Charge difference profile (A^-1): +1 -0.0007738854 +2 0.002065165 +3 0 +4 -0.00122555 +5 0.002650568 +6 0 +7 -0.001805175 +8 0.00356684 +9 0 +10 -0.003257583 +11 0.004888035 +12 0 +13 -0.004045906 +14 0.006645818 +15 0 +16 -0.00502006 +17 0.008892493 +18 0 +19 -0.007115594 +20 0.01230552 +21 0 +22 -0.01079077 +23 0.01826115 +24 0 +25 -0.01501774 +26 0.03041845 +27 0 +28 -0.01924944 +29 0.06082116 +30 0 +31 -0.0197533 +32 0.1750794 +33 0 +34 -0.007888616 +35 0.9667822 +36 0 +37 -4.654386 +38 -0.6515145 +39 -0.302583 +40 0 +41 -0.3090761 +42 -0.1733342 +43 0 +44 -0.03199732 +45 -0.02997615 +46 0 +47 0.02580337 +48 0.007244342 +49 0 +50 0.01269107 +51 0.006401772 +52 0 +53 -0.003663279 +54 0.002761702 +55 0 +56 -0.01415234 +57 -0.004721685 +58 0 +59 -0.02591401 +60 -0.02444978 + + +Inner cycle number 1: +Max det_pot = 0.00564828 + +Inner cycle number 2: +Max det_pot = 0.001126424 + +Inner cycle number 3: +Max det_pot = 0.001018522 + +Inner cycle number 4: +Max det_pot = 0.0009205711 + +Inner cycle number 5: +Max det_pot = 0.0008317018 + +Inner cycle number 6: +Max det_pot = 0.0007511332 + +Inner cycle number 7: +Max det_pot = 0.0006781416 + +Inner cycle number 8: +Max det_pot = 0.0006120567 + +Inner cycle number 9: +Max det_pot = 0.0005522595 + +Inner cycle number 10: +Max det_pot = 0.0004981802 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 3.583869e-05 +1 0.0001118168 +2 9.129211e-05 +3 0.0001445484 +4 0.0004003712 +5 0.0005154228 +6 0.00071883 +7 0.001203522 +8 0.001490416 +9 0.001892096 +10 0.002753509 +11 0.003330582 +12 0.004051768 +13 0.005338499 +14 0.006188187 +15 0.007183356 +16 0.00881892 +17 0.009693394 +18 0.01060504 +19 0.01218995 +20 0.01223767 +21 0.01194925 +22 0.01218668 +23 0.009183712 +24 0.004986133 +25 0.0006440072 +26 -0.01032269 +27 -0.02403723 +28 -0.03933332 +29 -0.06776508 +30 -0.1012278 +31 -0.1388198 +32 -0.2055981 +33 -0.2799905 +34 -0.3626778 +35 -0.5679555 +36 -0.9220596 +37 -0.6536295 +38 -0.3731876 +39 -0.2785875 +40 -0.1839874 +41 -0.09172684 +42 -0.05913673 +43 -0.02654662 +44 -0.007539764 +45 -0.0009826036 +46 0.005574557 +47 0.004696144 +48 0.003643252 +49 0.00259036 +50 0.0002365194 +51 -0.00153425 +52 -0.003305019 +53 -0.00375094 +54 -0.00590151 +55 -0.00805208 +56 -0.00816168 +57 -0.01145611 +58 -0.01475054 +59 -0.01451268 +Maximum potential change = 0.0008235085 +Maximum charge distribution change = 0.001265833 + +Current early stop count is: 0 + +Starting outer iteration number: 623 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999625 +2 3.996737 +3 0 +4 4.000086 +5 3.996139 +6 0 +7 4.000657 +8 3.995238 +9 0 +10 4.00212 +11 3.993903 +12 0 +13 4.002901 +14 3.992161 +15 0 +16 4.003887 +17 3.989904 +18 0 +19 4.005977 +20 3.986507 +21 0 +22 4.009663 +23 3.980538 +24 0 +25 4.01388 +26 3.968392 +27 0 +28 4.018114 +29 3.937965 +30 0 +31 4.018596 +32 3.823692 +33 0 +34 4.006727 +35 3.031906 +36 0 +37 33.07581 +38 14.46668 +39 28.72767 +40 0 +41 14.1194 +42 28.59598 +43 0 +44 13.84838 +45 28.45543 +46 0 +47 13.78456 +48 28.41534 +49 0 +50 13.80359 +51 28.41898 +52 0 +53 13.81399 +54 28.4198 +55 0 +56 13.83044 +57 28.4301 +58 0 +59 13.83625 +60 28.44701 + +Charge difference profile (A^-1): +1 -0.0007766617 +2 0.002061335 +3 0 +4 -0.00122871 +5 0.002645704 +6 0 +7 -0.001809015 +8 0.003560913 +9 0 +10 -0.003262509 +11 0.004881565 +12 0 +13 -0.004052776 +14 0.006637552 +15 0 +16 -0.005029681 +17 0.008881308 +18 0 +19 -0.007128242 +20 0.01229169 +21 0 +22 -0.01080538 +23 0.01824689 +24 0 +25 -0.01503124 +26 0.03040668 +27 0 +28 -0.01925646 +29 0.06081951 +30 0 +31 -0.01974796 +32 0.1751071 +33 0 +34 -0.007870097 +35 0.9668788 +36 0 +37 -4.653239 +38 -0.6503802 +39 -0.3022774 +40 0 +41 -0.3090557 +42 -0.1734111 +43 0 +44 -0.03208154 +45 -0.03004528 +46 0 +47 0.02578942 +48 0.00722517 +49 0 +50 0.01270973 +51 0.006406602 +52 0 +53 -0.003641757 +54 0.002769668 +55 0 +56 -0.01413636 +57 -0.004714075 +58 0 +59 -0.02589932 +60 -0.02444056 + + +Inner cycle number 1: +Max det_pot = 0.005620617 + +Inner cycle number 2: +Max det_pot = 0.00112496 + +Inner cycle number 3: +Max det_pot = 0.001017192 + +Inner cycle number 4: +Max det_pot = 0.0009193639 + +Inner cycle number 5: +Max det_pot = 0.000830607 + +Inner cycle number 6: +Max det_pot = 0.0007501411 + +Inner cycle number 7: +Max det_pot = 0.0006772431 + +Inner cycle number 8: +Max det_pot = 0.0006112434 + +Inner cycle number 9: +Max det_pot = 0.0005515238 + +Inner cycle number 10: +Max det_pot = 0.000497515 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 4.007052e-05 +1 0.0001159822 +2 9.551942e-05 +3 0.0001490996 +4 0.0004051078 +5 0.0005204869 +6 0.0007245072 +7 0.001209593 +8 0.001496991 +9 0.001899484 +10 0.002761344 +11 0.003338813 +12 0.0040606 +13 0.00534731 +14 0.006196415 +15 0.007190637 +16 0.008824314 +17 0.009695224 +18 0.01060141 +19 0.01217993 +20 0.01221773 +21 0.01191438 +22 0.01213725 +23 0.009113828 +24 0.004885604 +25 0.0005173799 +26 -0.01048328 +27 -0.02424921 +28 -0.03958324 +29 -0.06806117 +30 -0.1015957 +31 -0.1392313 +32 -0.2060605 +33 -0.2805368 +34 -0.3632632 +35 -0.5685977 +36 -0.9227997 +37 -0.6542512 +38 -0.3737542 +39 -0.2790391 +40 -0.1843241 +41 -0.09194828 +42 -0.05929539 +43 -0.02664251 +44 -0.007582918 +45 -0.001007235 +46 0.005568448 +47 0.004699495 +48 0.003648775 +49 0.002598055 +50 0.0002411454 +51 -0.0015309 +52 -0.003302946 +53 -0.003753238 +54 -0.005905616 +55 -0.008057993 +56 -0.008171131 +57 -0.01146671 +58 -0.01476229 +59 -0.01452643 +Maximum potential change = 0.0008224269 +Maximum charge distribution change = 0.00127437 + +Current early stop count is: 0 + +Starting outer iteration number: 624 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999628 +2 3.996742 +3 0 +4 4.000089 +5 3.996145 +6 0 +7 4.000661 +8 3.995244 +9 0 +10 4.002125 +11 3.99391 +12 0 +13 4.002908 +14 3.99217 +15 0 +16 4.003896 +17 3.989915 +18 0 +19 4.005989 +20 3.986521 +21 0 +22 4.009677 +23 3.980553 +24 0 +25 4.013893 +26 3.968404 +27 0 +28 4.018121 +29 3.937967 +30 0 +31 4.018592 +32 3.823664 +33 0 +34 4.00671 +35 3.031809 +36 0 +37 33.07465 +38 14.46554 +39 28.72736 +40 0 +41 14.11938 +42 28.59606 +43 0 +44 13.84847 +45 28.4555 +46 0 +47 13.78457 +48 28.41536 +49 0 +50 13.80357 +51 28.41898 +52 0 +53 13.81397 +54 28.41979 +55 0 +56 13.83042 +57 28.4301 +58 0 +59 13.83623 +60 28.447 + +Charge difference profile (A^-1): +1 -0.000779456 +2 0.002057103 +3 0 +4 -0.001231889 +5 0.002640355 +6 0 +7 -0.001812874 +8 0.003554441 +9 0 +10 -0.00326745 +11 0.00487459 +12 0 +13 -0.004059658 +14 0.00662874 +15 0 +16 -0.005039324 +17 0.008869489 +18 0 +19 -0.007140937 +20 0.01227723 +21 0 +22 -0.0108201 +23 0.01823217 +24 0 +25 -0.01504502 +26 0.03039459 +27 0 +28 -0.01926406 +29 0.06081767 +30 0 +31 -0.01974362 +32 0.1751347 +33 0 +34 -0.007852914 +35 0.9669755 +36 0 +37 -4.652084 +38 -0.6492411 +39 -0.3019701 +40 0 +41 -0.3090339 +42 -0.1734873 +43 0 +44 -0.03216559 +45 -0.03011435 +46 0 +47 0.02577543 +48 0.007205963 +49 0 +50 0.01272835 +51 0.006411412 +52 0 +53 -0.003620248 +54 0.002777629 +55 0 +56 -0.01412037 +57 -0.004706462 +58 0 +59 -0.02588465 +60 -0.02443136 + + +Inner cycle number 1: +Max det_pot = 0.00559644 + +Inner cycle number 2: +Max det_pot = 0.001123492 + +Inner cycle number 3: +Max det_pot = 0.001015859 + +Inner cycle number 4: +Max det_pot = 0.0009181543 + +Inner cycle number 5: +Max det_pot = 0.0008295099 + +Inner cycle number 6: +Max det_pot = 0.0007491469 + +Inner cycle number 7: +Max det_pot = 0.0006763427 + +Inner cycle number 8: +Max det_pot = 0.0006104285 + +Inner cycle number 9: +Max det_pot = 0.0005507867 + +Inner cycle number 10: +Max det_pot = 0.0004968485 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 4.427996e-05 +1 0.0001201368 +2 9.975589e-05 +3 0.0001536278 +4 0.0004098303 +5 0.0005255601 +6 0.0007301536 +7 0.001215644 +8 0.001503574 +9 0.001906828 +10 0.002769153 +11 0.003347044 +12 0.004069362 +13 0.005356069 +14 0.006204611 +15 0.007197812 +16 0.008829603 +17 0.009696943 +18 0.01059765 +19 0.01216974 +20 0.01219753 +21 0.0118794 +22 0.01208755 +23 0.00904345 +24 0.00478515 +25 0.0003904197 +26 -0.01064467 +27 -0.02446069 +28 -0.03983347 +29 -0.06835839 +30 -0.1019624 +31 -0.139643 +32 -0.2065243 +33 -0.281081 +34 -0.3638487 +35 -0.5692396 +36 -0.9235388 +37 -0.6548721 +38 -0.3743204 +39 -0.2794906 +40 -0.1846607 +41 -0.09216987 +42 -0.0594542 +43 -0.02673854 +44 -0.007626183 +45 -0.00103195 +46 0.005562282 +47 0.00470282 +48 0.003654283 +49 0.002605747 +50 0.0002457777 +51 -0.001527543 +52 -0.003300864 +53 -0.003755526 +54 -0.005909712 +55 -0.008063897 +56 -0.008180572 +57 -0.0114773 +58 -0.01477403 +59 -0.01454016 +Maximum potential change = 0.0008213431 +Maximum charge distribution change = 0.001283479 + +Current early stop count is: 0 + +Starting outer iteration number: 625 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999631 +2 3.996746 +3 0 +4 4.000092 +5 3.99615 +6 0 +7 4.000665 +8 3.995251 +9 0 +10 4.00213 +11 3.993918 +12 0 +13 4.002915 +14 3.992179 +15 0 +16 4.003906 +17 3.989928 +18 0 +19 4.006002 +20 3.986537 +21 0 +22 4.009692 +23 3.980568 +24 0 +25 4.013907 +26 3.968417 +27 0 +28 4.018129 +29 3.937969 +30 0 +31 4.018589 +32 3.823636 +33 0 +34 4.006694 +35 3.031713 +36 0 +37 33.07349 +38 14.4644 +39 28.72705 +40 0 +41 14.11936 +42 28.59613 +43 0 +44 13.84855 +45 28.45557 +46 0 +47 13.78459 +48 28.41538 +49 0 +50 13.80355 +51 28.41897 +52 0 +53 13.81395 +54 28.41978 +55 0 +56 13.83041 +57 28.43009 +58 0 +59 13.83622 +60 28.44699 + +Charge difference profile (A^-1): +1 -0.0007822709 +2 0.002052455 +3 0 +4 -0.001235091 +5 0.0026345 +6 0 +7 -0.001816756 +8 0.003547397 +9 0 +10 -0.003272408 +11 0.00486709 +12 0 +13 -0.004066559 +14 0.006619357 +15 0 +16 -0.005048991 +17 0.008856999 +18 0 +19 -0.007153681 +20 0.01226208 +21 0 +22 -0.01083494 +23 0.01821694 +24 0 +25 -0.01505905 +26 0.03038207 +27 0 +28 -0.01927218 +29 0.06081551 +30 0 +31 -0.01974017 +32 0.1751623 +33 0 +34 -0.007836885 +35 0.9670722 +36 0 +37 -4.65092 +38 -0.6480971 +39 -0.301661 +40 0 +41 -0.3090106 +42 -0.173563 +43 0 +44 -0.03224948 +45 -0.03018338 +46 0 +47 0.02576139 +48 0.007186719 +49 0 +50 0.01274694 +51 0.006416201 +52 0 +53 -0.003598749 +54 0.002785586 +55 0 +56 -0.01410438 +57 -0.004698845 +58 0 +59 -0.02586997 +60 -0.02442216 + + +Inner cycle number 1: +Max det_pot = 0.005575248 + +Inner cycle number 2: +Max det_pot = 0.001122022 + +Inner cycle number 3: +Max det_pot = 0.001014523 + +Inner cycle number 4: +Max det_pot = 0.000916942 + +Inner cycle number 5: +Max det_pot = 0.0008284105 + +Inner cycle number 6: +Max det_pot = 0.0007481505 + +Inner cycle number 7: +Max det_pot = 0.0006754404 + +Inner cycle number 8: +Max det_pot = 0.0006096118 + +Inner cycle number 9: +Max det_pot = 0.0005500479 + +Inner cycle number 10: +Max det_pot = 0.0004961806 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 4.846785e-05 +1 0.0001242795 +2 0.0001039991 +3 0.0001581344 +4 0.0004145375 +5 0.0005306398 +6 0.0007357711 +7 0.001221675 +8 0.001510162 +9 0.001914131 +10 0.002776932 +11 0.003355272 +12 0.004078059 +13 0.005364772 +14 0.006212771 +15 0.007204883 +16 0.008834785 +17 0.009698551 +18 0.01059375 +19 0.01215936 +20 0.01217708 +21 0.01184431 +22 0.01203758 +23 0.008972611 +24 0.004684725 +25 0.0002631246 +26 -0.01080679 +27 -0.02467174 +28 -0.04008401 +29 -0.0686566 +30 -0.1023279 +31 -0.1400549 +32 -0.2069893 +33 -0.2816233 +34 -0.3644341 +35 -0.569881 +36 -0.9242769 +37 -0.6554921 +38 -0.3748864 +39 -0.2799419 +40 -0.1849973 +41 -0.09239161 +42 -0.05961315 +43 -0.0268347 +44 -0.00766956 +45 -0.001056749 +46 0.005556061 +47 0.004706118 +48 0.003659776 +49 0.002613435 +50 0.0002504165 +51 -0.001524178 +52 -0.003298772 +53 -0.003757804 +54 -0.005913798 +55 -0.008069792 +56 -0.008190005 +57 -0.01148788 +58 -0.01478576 +59 -0.01455389 +Maximum potential change = 0.0008202571 +Maximum charge distribution change = 0.001292663 + +Current early stop count is: 0 + +Starting outer iteration number: 626 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999633 +2 3.996751 +3 0 +4 4.000095 +5 3.996157 +6 0 +7 4.000669 +8 3.995259 +9 0 +10 4.002135 +11 3.993926 +12 0 +13 4.002922 +14 3.992189 +15 0 +16 4.003916 +17 3.989941 +18 0 +19 4.006015 +20 3.986552 +21 0 +22 4.009707 +23 3.980584 +24 0 +25 4.013922 +26 3.96843 +27 0 +28 4.018138 +29 3.937972 +30 0 +31 4.018586 +32 3.823609 +33 0 +34 4.006679 +35 3.031616 +36 0 +37 33.07232 +38 14.46325 +39 28.72674 +40 0 +41 14.11933 +42 28.59621 +43 0 +44 13.84863 +45 28.45564 +46 0 +47 13.7846 +48 28.4154 +49 0 +50 13.80354 +51 28.41897 +52 0 +53 13.81392 +54 28.41978 +55 0 +56 13.83039 +57 28.43008 +58 0 +59 13.8362 +60 28.44698 + +Charge difference profile (A^-1): +1 -0.0007851092 +2 0.002047381 +3 0 +4 -0.001238318 +5 0.002628124 +6 0 +7 -0.001820666 +8 0.003539766 +9 0 +10 -0.00327739 +11 0.004859049 +12 0 +13 -0.004073482 +14 0.006609385 +15 0 +16 -0.00505869 +17 0.008843815 +18 0 +19 -0.007166476 +20 0.01224622 +21 0 +22 -0.01084988 +23 0.01820114 +24 0 +25 -0.01507331 +26 0.03036906 +27 0 +28 -0.01928075 +29 0.06081292 +30 0 +31 -0.01973749 +32 0.1751895 +33 0 +34 -0.007821844 +35 0.9671687 +36 0 +37 -4.649748 +38 -0.6469484 +39 -0.3013501 +40 0 +41 -0.3089857 +42 -0.1736382 +43 0 +44 -0.03233321 +45 -0.03025237 +46 0 +47 0.02574729 +48 0.007167439 +49 0 +50 0.01276549 +51 0.006420971 +52 0 +53 -0.00357726 +54 0.002793539 +55 0 +56 -0.01408837 +57 -0.004691223 +58 0 +59 -0.02585531 +60 -0.02441297 + + +Inner cycle number 1: +Max det_pot = 0.005556611 + +Inner cycle number 2: +Max det_pot = 0.001120548 + +Inner cycle number 3: +Max det_pot = 0.001013185 + +Inner cycle number 4: +Max det_pot = 0.0009157268 + +Inner cycle number 5: +Max det_pot = 0.0008273085 + +Inner cycle number 6: +Max det_pot = 0.0007471519 + +Inner cycle number 7: +Max det_pot = 0.000674536 + +Inner cycle number 8: +Max det_pot = 0.0006087933 + +Inner cycle number 9: +Max det_pot = 0.0005493075 + +Inner cycle number 10: +Max det_pot = 0.0004955112 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 5.263479e-05 +1 0.0001284092 +2 0.000108247 +3 0.0001626208 +4 0.0004192282 +5 0.0005357232 +6 0.0007413614 +7 0.001227683 +8 0.001516752 +9 0.001921394 +10 0.002784681 +11 0.003363492 +12 0.004086692 +13 0.00537342 +14 0.006220891 +15 0.007211852 +16 0.008839858 +17 0.009700046 +18 0.01058971 +19 0.01214878 +20 0.01215638 +21 0.01180907 +22 0.01198733 +23 0.008901339 +24 0.004584289 +25 0.0001354934 +26 -0.01096957 +27 -0.02488248 +28 -0.04033485 +29 -0.06895569 +30 -0.1026925 +31 -0.1404669 +32 -0.2074554 +33 -0.2821639 +34 -0.3650194 +35 -0.570522 +36 -0.9250141 +37 -0.6561113 +38 -0.3754521 +39 -0.280393 +40 -0.1853339 +41 -0.0926135 +42 -0.05977225 +43 -0.026931 +44 -0.007713047 +45 -0.001081632 +46 0.005549783 +47 0.00470939 +48 0.003665254 +49 0.002621118 +50 0.0002550616 +51 -0.001520805 +52 -0.003296672 +53 -0.003760073 +54 -0.005917875 +55 -0.008075677 +56 -0.008199428 +57 -0.01149845 +58 -0.01479747 +59 -0.01456759 +Maximum potential change = 0.0008191685 +Maximum charge distribution change = 0.001301874 + +Current early stop count is: 0 + +Starting outer iteration number: 627 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999636 +2 3.996757 +3 0 +4 4.000099 +5 3.996164 +6 0 +7 4.000673 +8 3.995267 +9 0 +10 4.00214 +11 3.993934 +12 0 +13 4.002929 +14 3.9922 +15 0 +16 4.003926 +17 3.989955 +18 0 +19 4.006028 +20 3.986569 +21 0 +22 4.009722 +23 3.9806 +24 0 +25 4.013936 +26 3.968443 +27 0 +28 4.018147 +29 3.937975 +30 0 +31 4.018584 +32 3.823582 +33 0 +34 4.006665 +35 3.03152 +36 0 +37 33.07114 +38 14.4621 +39 28.72643 +40 0 +41 14.11931 +42 28.59628 +43 0 +44 13.84872 +45 28.45571 +46 0 +47 13.78461 +48 28.41542 +49 0 +50 13.80352 +51 28.41896 +52 0 +53 13.8139 +54 28.41977 +55 0 +56 13.83037 +57 28.43007 +58 0 +59 13.83619 +60 28.44697 + +Charge difference profile (A^-1): +1 -0.000787973 +2 0.002041885 +3 0 +4 -0.001241575 +5 0.002621231 +6 0 +7 -0.001824606 +8 0.003531547 +9 0 +10 -0.003282399 +11 0.004850469 +12 0 +13 -0.004080433 +14 0.006598824 +15 0 +16 -0.005068422 +17 0.008829928 +18 0 +19 -0.007179322 +20 0.01222962 +21 0 +22 -0.01086491 +23 0.01818475 +24 0 +25 -0.01508778 +26 0.03035553 +27 0 +28 -0.01928973 +29 0.06080982 +30 0 +31 -0.01973548 +32 0.1752163 +33 0 +34 -0.007807647 +35 0.9672648 +36 0 +37 -4.648568 +38 -0.6457949 +39 -0.3010374 +40 0 +41 -0.3089594 +42 -0.1737127 +43 0 +44 -0.03241678 +45 -0.03032131 +46 0 +47 0.02573315 +48 0.007148122 +49 0 +50 0.012784 +51 0.006425719 +52 0 +53 -0.003555781 +54 0.002801489 +55 0 +56 -0.01407236 +57 -0.004683594 +58 0 +59 -0.02584065 +60 -0.02440378 + + +Inner cycle number 1: +Max det_pot = 0.005540163 + +Inner cycle number 2: +Max det_pot = 0.001119071 + +Inner cycle number 3: +Max det_pot = 0.001011843 + +Inner cycle number 4: +Max det_pot = 0.0009145088 + +Inner cycle number 5: +Max det_pot = 0.0008262039 + +Inner cycle number 6: +Max det_pot = 0.0007461509 + +Inner cycle number 7: +Max det_pot = 0.0006736295 + +Inner cycle number 8: +Max det_pot = 0.0006079728 + +Inner cycle number 9: +Max det_pot = 0.0005485653 + +Inner cycle number 10: +Max det_pot = 0.0004948402 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 5.678125e-05 +1 0.0001325245 +2 0.0001124974 +3 0.0001670879 +4 0.0004239009 +5 0.000540808 +6 0.0007469256 +7 0.001233668 +8 0.00152334 +9 0.00192862 +10 0.002792399 +11 0.003371701 +12 0.004095265 +13 0.005382009 +14 0.006228968 +15 0.007218723 +16 0.008844819 +17 0.009701427 +18 0.01058552 +19 0.01213802 +20 0.01213545 +21 0.0117737 +22 0.01193681 +23 0.008829656 +24 0.004483806 +25 7.525439e-06 +26 -0.01113296 +27 -0.02509295 +28 -0.040586 +29 -0.06925554 +30 -0.1030563 +31 -0.140879 +32 -0.2079223 +33 -0.2827031 +34 -0.3656045 +35 -0.5711625 +36 -0.9257502 +37 -0.6567296 +38 -0.3760175 +39 -0.280844 +40 -0.1856705 +41 -0.09283555 +42 -0.05993149 +43 -0.02702743 +44 -0.007756646 +45 -0.001106598 +46 0.005543449 +47 0.004712636 +48 0.003670717 +49 0.002628798 +50 0.000259713 +51 -0.001517425 +52 -0.003294563 +53 -0.003762332 +54 -0.005921942 +55 -0.008081553 +56 -0.008208842 +57 -0.01150901 +58 -0.01480917 +59 -0.01458129 +Maximum potential change = 0.0008180775 +Maximum charge distribution change = 0.001311106 + +Current early stop count is: 0 + +Starting outer iteration number: 628 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999639 +2 3.996763 +3 0 +4 4.000102 +5 3.996171 +6 0 +7 4.000677 +8 3.995276 +9 0 +10 4.002145 +11 3.993943 +12 0 +13 4.002936 +14 3.992211 +15 0 +16 4.003935 +17 3.98997 +18 0 +19 4.006041 +20 3.986586 +21 0 +22 4.009737 +23 3.980617 +24 0 +25 4.013951 +26 3.968457 +27 0 +28 4.018156 +29 3.937979 +30 0 +31 4.018582 +32 3.823556 +33 0 +34 4.006651 +35 3.031424 +36 0 +37 33.06995 +38 14.46094 +39 28.72611 +40 0 +41 14.11928 +42 28.59636 +43 0 +44 13.8488 +45 28.45578 +46 0 +47 13.78463 +48 28.41544 +49 0 +50 13.8035 +51 28.41896 +52 0 +53 13.81388 +54 28.41976 +55 0 +56 13.83036 +57 28.43006 +58 0 +59 13.83617 +60 28.44696 + +Charge difference profile (A^-1): +1 -0.0007908644 +2 0.002035994 +3 0 +4 -0.001244864 +5 0.002613848 +6 0 +7 -0.001828579 +8 0.003522769 +9 0 +10 -0.003287437 +11 0.004841378 +12 0 +13 -0.004087414 +14 0.006587703 +15 0 +16 -0.005078192 +17 0.008815369 +18 0 +19 -0.00719222 +20 0.01221232 +21 0 +22 -0.01088003 +23 0.0181678 +24 0 +25 -0.01510243 +26 0.03034146 +27 0 +28 -0.01929906 +29 0.06080619 +30 0 +31 -0.01973407 +32 0.1752426 +33 0 +34 -0.007794172 +35 0.9673604 +36 0 +37 -4.64738 +38 -0.6446366 +39 -0.300723 +40 0 +41 -0.3089316 +42 -0.1737867 +43 0 +44 -0.03250021 +45 -0.03039022 +46 0 +47 0.02571895 +48 0.007128767 +49 0 +50 0.01280246 +51 0.006430446 +52 0 +53 -0.003534312 +54 0.002809437 +55 0 +56 -0.01405633 +57 -0.004675959 +58 0 +59 -0.02582599 +60 -0.0243946 + + +Inner cycle number 1: +Max det_pot = 0.005525589 + +Inner cycle number 2: +Max det_pot = 0.001117589 + +Inner cycle number 3: +Max det_pot = 0.001010497 + +Inner cycle number 4: +Max det_pot = 0.0009132878 + +Inner cycle number 5: +Max det_pot = 0.0008250966 + +Inner cycle number 6: +Max det_pot = 0.0007451474 + +Inner cycle number 7: +Max det_pot = 0.0006727208 + +Inner cycle number 8: +Max det_pot = 0.0006071504 + +Inner cycle number 9: +Max det_pot = 0.0005478214 + +Inner cycle number 10: +Max det_pot = 0.0004941675 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 6.090749e-05 +1 0.0001366245 +2 0.0001167486 +3 0.0001715363 +4 0.0004285547 +5 0.000545892 +6 0.0007524647 +7 0.001239628 +8 0.001529925 +9 0.001935811 +10 0.002800083 +11 0.003379896 +12 0.00410378 +13 0.005390539 +14 0.006236998 +15 0.007225495 +16 0.008849666 +17 0.009702691 +18 0.0105812 +19 0.01212707 +20 0.01211429 +21 0.01173816 +22 0.011886 +23 0.008757585 +24 0.004383245 +25 -0.0001207796 +26 -0.01129691 +27 -0.02530325 +28 -0.04083744 +29 -0.06955608 +30 -0.1034194 +31 -0.1412912 +32 -0.20839 +33 -0.2832409 +34 -0.3661893 +35 -0.5718026 +36 -0.9264854 +37 -0.657347 +38 -0.3765826 +39 -0.2812948 +40 -0.186007 +41 -0.09305775 +42 -0.06009087 +43 -0.02712399 +44 -0.007800355 +45 -0.001131648 +46 0.005537059 +47 0.004715856 +48 0.003676165 +49 0.002636475 +50 0.0002643707 +51 -0.001514037 +52 -0.003292444 +53 -0.003764581 +54 -0.005926 +55 -0.00808742 +56 -0.008218247 +57 -0.01151956 +58 -0.01482086 +59 -0.01459497 +Maximum potential change = 0.0008169837 +Maximum charge distribution change = 0.001320367 + +Current early stop count is: 0 + +Starting outer iteration number: 629 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999642 +2 3.996769 +3 0 +4 4.000105 +5 3.996179 +6 0 +7 4.000681 +8 3.995285 +9 0 +10 4.00215 +11 3.993953 +12 0 +13 4.002943 +14 3.992223 +15 0 +16 4.003945 +17 3.989985 +18 0 +19 4.006054 +20 3.986604 +21 0 +22 4.009752 +23 3.980635 +24 0 +25 4.013966 +26 3.968472 +27 0 +28 4.018166 +29 3.937983 +30 0 +31 4.018582 +32 3.82353 +33 0 +34 4.006638 +35 3.031329 +36 0 +37 33.06875 +38 14.45977 +39 28.7258 +40 0 +41 14.11925 +42 28.59643 +43 0 +44 13.84888 +45 28.45585 +46 0 +47 13.78464 +48 28.41546 +49 0 +50 13.80348 +51 28.41895 +52 0 +53 13.81386 +54 28.41975 +55 0 +56 13.83034 +57 28.43006 +58 0 +59 13.83616 +60 28.44696 + +Charge difference profile (A^-1): +1 -0.0007937841 +2 0.002029769 +3 0 +4 -0.001248185 +5 0.00260605 +6 0 +7 -0.001832587 +8 0.003513513 +9 0 +10 -0.003292507 +11 0.004831852 +12 0 +13 -0.004094426 +14 0.006576103 +15 0 +16 -0.005087998 +17 0.008800231 +18 0 +19 -0.007205167 +20 0.01219441 +21 0 +22 -0.01089523 +23 0.01815036 +24 0 +25 -0.01511724 +26 0.03032693 +27 0 +28 -0.0193087 +29 0.0608021 +30 0 +31 -0.01973317 +32 0.1752685 +33 0 +34 -0.007781311 +35 0.9674556 +36 0 +37 -4.646183 +38 -0.6434735 +39 -0.3004067 +40 0 +41 -0.3089023 +42 -0.1738601 +43 0 +44 -0.03258349 +45 -0.03045909 +46 0 +47 0.02570469 +48 0.007109372 +49 0 +50 0.01282089 +51 0.006435147 +52 0 +53 -0.003512851 +54 0.002817383 +55 0 +56 -0.01404029 +57 -0.004668313 +58 0 +59 -0.02581134 +60 -0.02438543 + + +Inner cycle number 1: +Max det_pot = 0.005512621 + +Inner cycle number 2: +Max det_pot = 0.001116105 + +Inner cycle number 3: +Max det_pot = 0.001009149 + +Inner cycle number 4: +Max det_pot = 0.0009120637 + +Inner cycle number 5: +Max det_pot = 0.0008239865 + +Inner cycle number 6: +Max det_pot = 0.0007441415 + +Inner cycle number 7: +Max det_pot = 0.0006718098 + +Inner cycle number 8: +Max det_pot = 0.0006063259 + +Inner cycle number 9: +Max det_pot = 0.0005470755 + +Inner cycle number 10: +Max det_pot = 0.0004934932 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 6.501374e-05 +1 0.0001407084 +2 0.0001209989 +3 0.0001759666 +4 0.0004331887 +5 0.0005509732 +6 0.0007579795 +7 0.001245563 +8 0.001536504 +9 0.001942967 +10 0.002807734 +11 0.003388074 +12 0.004112237 +13 0.005399008 +14 0.006244978 +15 0.007232171 +16 0.008854399 +17 0.009703839 +18 0.01057673 +19 0.01211592 +20 0.0120929 +21 0.01170246 +22 0.01183492 +23 0.00868514 +24 0.00428258 +25 -0.0002494214 +26 -0.01146138 +27 -0.02551341 +28 -0.04108919 +29 -0.06985722 +30 -0.1037819 +31 -0.1417036 +32 -0.2088583 +33 -0.2837775 +34 -0.3667738 +35 -0.572442 +36 -0.9272196 +37 -0.6579635 +38 -0.3771474 +39 -0.2817454 +40 -0.1863435 +41 -0.0932801 +42 -0.0602504 +43 -0.02722069 +44 -0.007844176 +45 -0.001156782 +46 0.005530612 +47 0.004719049 +48 0.003681598 +49 0.002644147 +50 0.0002690347 +51 -0.001510641 +52 -0.003290317 +53 -0.00376682 +54 -0.005930049 +55 -0.008093277 +56 -0.008227642 +57 -0.01153009 +58 -0.01483254 +59 -0.01460864 +Maximum potential change = 0.0008158873 +Maximum charge distribution change = 0.001329672 + +Current early stop count is: 0 + +Starting outer iteration number: 630 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999645 +2 3.996775 +3 0 +4 4.000109 +5 3.996187 +6 0 +7 4.000685 +8 3.995295 +9 0 +10 4.002155 +11 3.993963 +12 0 +13 4.00295 +14 3.992234 +15 0 +16 4.003955 +17 3.99 +18 0 +19 4.006067 +20 3.986623 +21 0 +22 4.009768 +23 3.980652 +24 0 +25 4.013981 +26 3.968486 +27 0 +28 4.018176 +29 3.937987 +30 0 +31 4.018581 +32 3.823504 +33 0 +34 4.006626 +35 3.031234 +36 0 +37 33.06755 +38 14.45861 +39 28.72548 +40 0 +41 14.11922 +42 28.5965 +43 0 +44 13.84897 +45 28.45592 +46 0 +47 13.78466 +48 28.41548 +49 0 +50 13.80346 +51 28.41895 +52 0 +53 13.81384 +54 28.41974 +55 0 +56 13.83033 +57 28.43005 +58 0 +59 13.83614 +60 28.44695 + +Charge difference profile (A^-1): +1 -0.000796731 +2 0.002023339 +3 0 +4 -0.001251537 +5 0.00259799 +6 0 +7 -0.001836627 +8 0.00350395 +9 0 +10 -0.003297606 +11 0.004822047 +12 0 +13 -0.004101468 +14 0.006564196 +15 0 +16 -0.005097839 +17 0.008784717 +18 0 +19 -0.007218158 +20 0.01217611 +21 0 +22 -0.0109105 +23 0.01813263 +24 0 +25 -0.01513219 +26 0.03031215 +27 0 +28 -0.01931861 +29 0.06079777 +30 0 +31 -0.01973271 +32 0.1752942 +33 0 +34 -0.007768966 +35 0.9675505 +36 0 +37 -4.644978 +38 -0.6423056 +39 -0.3000886 +40 0 +41 -0.3088715 +42 -0.1739329 +43 0 +44 -0.03266662 +45 -0.03052792 +46 0 +47 0.02569037 +48 0.007089936 +49 0 +50 0.01283925 +51 0.00643982 +52 0 +53 -0.003491399 +54 0.002825328 +55 0 +56 -0.01402422 +57 -0.004660657 +58 0 +59 -0.02579668 +60 -0.02437626 + + +Inner cycle number 1: +Max det_pot = 0.005501026 + +Inner cycle number 2: +Max det_pot = 0.001114616 + +Inner cycle number 3: +Max det_pot = 0.001007796 + +Inner cycle number 4: +Max det_pot = 0.0009108364 + +Inner cycle number 5: +Max det_pot = 0.0008228735 + +Inner cycle number 6: +Max det_pot = 0.0007431329 + +Inner cycle number 7: +Max det_pot = 0.0006708964 + +Inner cycle number 8: +Max det_pot = 0.0006054992 + +Inner cycle number 9: +Max det_pot = 0.0005463278 + +Inner cycle number 10: +Max det_pot = 0.0004928172 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 6.910016e-05 +1 0.0001447759 +2 0.0001252468 +3 0.0001803792 +4 0.0004378026 +5 0.0005560498 +6 0.0007634705 +7 0.001251471 +8 0.001543074 +9 0.001950089 +10 0.002815351 +11 0.003396232 +12 0.004120639 +13 0.005407416 +14 0.006252906 +15 0.007238751 +16 0.008859016 +17 0.009704868 +18 0.01057212 +19 0.01210458 +20 0.01207129 +21 0.01166658 +22 0.01178355 +23 0.008612338 +24 0.004181787 +25 -0.0003783985 +26 -0.01162634 +27 -0.0257235 +28 -0.04134122 +29 -0.07015892 +30 -0.1041439 +31 -0.1421161 +32 -0.2093271 +33 -0.2843131 +34 -0.367358 +35 -0.5730809 +36 -0.9279528 +37 -0.6585791 +38 -0.3777119 +39 -0.2821959 +40 -0.1866799 +41 -0.0935026 +42 -0.06041006 +43 -0.02731752 +44 -0.007888107 +45 -0.001181999 +46 0.005524109 +47 0.004722216 +48 0.003687015 +49 0.002651815 +50 0.0002737049 +51 -0.001507238 +52 -0.003288181 +53 -0.00376905 +54 -0.005934087 +55 -0.008099125 +56 -0.008237028 +57 -0.01154062 +58 -0.01484421 +59 -0.0146223 +Maximum potential change = 0.000814788 +Maximum charge distribution change = 0.001339052 + +Current early stop count is: 0 + +Starting outer iteration number: 631 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999648 +2 3.996782 +3 0 +4 4.000112 +5 3.996195 +6 0 +7 4.000689 +8 3.995304 +9 0 +10 4.00216 +11 3.993973 +12 0 +13 4.002957 +14 3.992246 +15 0 +16 4.003965 +17 3.990016 +18 0 +19 4.00608 +20 3.986641 +21 0 +22 4.009783 +23 3.98067 +24 0 +25 4.013996 +26 3.968501 +27 0 +28 4.018186 +29 3.937991 +30 0 +31 4.018581 +32 3.823478 +33 0 +34 4.006614 +35 3.031139 +36 0 +37 33.06633 +38 14.45743 +39 28.72516 +40 0 +41 14.11919 +42 28.59658 +43 0 +44 13.84905 +45 28.45599 +46 0 +47 13.78467 +48 28.4155 +49 0 +50 13.80344 +51 28.41894 +52 0 +53 13.81382 +54 28.41974 +55 0 +56 13.83031 +57 28.43004 +58 0 +59 13.83613 +60 28.44694 + +Charge difference profile (A^-1): +1 -0.0007997005 +2 0.002016932 +3 0 +4 -0.001254914 +5 0.002589949 +6 0 +7 -0.00184069 +8 0.0034944 +9 0 +10 -0.003302729 +11 0.004812254 +12 0 +13 -0.004108533 +14 0.0065523 +15 0 +16 -0.005107702 +17 0.008769216 +18 0 +19 -0.007231177 +20 0.01215784 +21 0 +22 -0.01092582 +23 0.018115 +24 0 +25 -0.01514724 +26 0.03029753 +27 0 +28 -0.01932873 +29 0.06079371 +30 0 +31 -0.01973261 +32 0.1753203 +33 0 +34 -0.007757043 +35 0.9676456 +36 0 +37 -4.643765 +38 -0.641133 +39 -0.2997687 +40 0 +41 -0.3088392 +42 -0.1740051 +43 0 +44 -0.03274962 +45 -0.03059673 +46 0 +47 0.02567598 +48 0.007070455 +49 0 +50 0.01285754 +51 0.006444455 +52 0 +53 -0.003469958 +54 0.002833273 +55 0 +56 -0.01400813 +57 -0.004652989 +58 0 +59 -0.02578203 +60 -0.02436709 + + +Inner cycle number 1: +Max det_pot = 0.005490606 + +Inner cycle number 2: +Max det_pot = 0.001113123 + +Inner cycle number 3: +Max det_pot = 0.00100644 + +Inner cycle number 4: +Max det_pot = 0.0009096058 + +Inner cycle number 5: +Max det_pot = 0.0008217575 + +Inner cycle number 6: +Max det_pot = 0.0007421216 + +Inner cycle number 7: +Max det_pot = 0.0006699806 + +Inner cycle number 8: +Max det_pot = 0.0006046704 + +Inner cycle number 9: +Max det_pot = 0.0005455781 + +Inner cycle number 10: +Max det_pot = 0.0004921394 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 7.316706e-05 +1 0.0001488274 +2 0.000129491 +3 0.0001847746 +4 0.0004423971 +5 0.0005611204 +6 0.0007689385 +7 0.001257353 +8 0.001549633 +9 0.001957179 +10 0.002822934 +11 0.003404368 +12 0.004128986 +13 0.005415763 +14 0.006260779 +15 0.007245236 +16 0.008863518 +17 0.009705777 +18 0.01056736 +19 0.01209304 +20 0.01204945 +21 0.01163052 +22 0.01173191 +23 0.008539192 +24 0.004080846 +25 -0.0005077078 +26 -0.01179175 +27 -0.02593355 +28 -0.04159355 +29 -0.0704611 +30 -0.1045055 +31 -0.1425287 +32 -0.2097963 +33 -0.2848477 +34 -0.3679419 +35 -0.5737192 +36 -0.928685 +37 -0.6591939 +38 -0.3782761 +39 -0.2826462 +40 -0.1870164 +41 -0.09372525 +42 -0.06056987 +43 -0.02741449 +44 -0.00793215 +45 -0.0012073 +46 0.00551755 +47 0.004725356 +48 0.003692417 +49 0.002659478 +50 0.0002783813 +51 -0.001503827 +52 -0.003286036 +53 -0.003771269 +54 -0.005938117 +55 -0.008104964 +56 -0.008246405 +57 -0.01155113 +58 -0.01485586 +59 -0.01463594 +Maximum potential change = 0.0008136858 +Maximum charge distribution change = 0.00134856 + +Current early stop count is: 0 + +Starting outer iteration number: 632 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999651 +2 3.996788 +3 0 +4 4.000115 +5 3.996202 +6 0 +7 4.000693 +8 3.995313 +9 0 +10 4.002165 +11 3.993982 +12 0 +13 4.002964 +14 3.992258 +15 0 +16 4.003975 +17 3.990031 +18 0 +19 4.006093 +20 3.986658 +21 0 +22 4.009798 +23 3.980687 +24 0 +25 4.014011 +26 3.968515 +27 0 +28 4.018196 +29 3.937994 +30 0 +31 4.018581 +32 3.823451 +33 0 +34 4.006603 +35 3.031043 +36 0 +37 33.06511 +38 14.45626 +39 28.72484 +40 0 +41 14.11915 +42 28.59665 +43 0 +44 13.84913 +45 28.45605 +46 0 +47 13.78469 +48 28.41552 +49 0 +50 13.80343 +51 28.41894 +52 0 +53 13.8138 +54 28.41973 +55 0 +56 13.83029 +57 28.43003 +58 0 +59 13.83611 +60 28.44693 + +Charge difference profile (A^-1): +1 -0.000802682 +2 0.002010916 +3 0 +4 -0.001258301 +5 0.002582386 +6 0 +7 -0.001844762 +8 0.003485383 +9 0 +10 -0.003307862 +11 0.004802945 +12 0 +13 -0.004115604 +14 0.006540936 +15 0 +16 -0.005117567 +17 0.008754368 +18 0 +19 -0.0072442 +20 0.01214031 +21 0 +22 -0.01094117 +23 0.0180981 +24 0 +25 -0.01516236 +26 0.03028381 +27 0 +28 -0.01933899 +29 0.06079077 +30 0 +31 -0.01973279 +32 0.1753477 +33 0 +34 -0.007745446 +35 0.9677416 +36 0 +37 -4.642542 +38 -0.6399554 +39 -0.299447 +40 0 +41 -0.3088054 +42 -0.1740767 +43 0 +44 -0.03283249 +45 -0.03066551 +46 0 +47 0.02566152 +48 0.007050925 +49 0 +50 0.01287574 +51 0.006449041 +52 0 +53 -0.003448534 +54 0.002841215 +55 0 +56 -0.01399202 +57 -0.004645314 +58 0 +59 -0.02576738 +60 -0.02435792 + + +Inner cycle number 1: +Max det_pot = 0.005481184 + +Inner cycle number 2: +Max det_pot = 0.001111626 + +Inner cycle number 3: +Max det_pot = 0.001005081 + +Inner cycle number 4: +Max det_pot = 0.0009083718 + +Inner cycle number 5: +Max det_pot = 0.0008206385 + +Inner cycle number 6: +Max det_pot = 0.0007411075 + +Inner cycle number 7: +Max det_pot = 0.0006690623 + +Inner cycle number 8: +Max det_pot = 0.0006038393 + +Inner cycle number 9: +Max det_pot = 0.0005448263 + +Inner cycle number 10: +Max det_pot = 0.0004914597 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 7.721499e-05 +1 0.0001528646 +2 0.0001337305 +3 0.0001891534 +4 0.0004469744 +5 0.0005661837 +6 0.0007743841 +7 0.001263213 +8 0.001556181 +9 0.001964237 +10 0.002830485 +11 0.00341248 +12 0.00413728 +13 0.005424051 +14 0.006268595 +15 0.007251627 +16 0.008867908 +17 0.009706566 +18 0.01056245 +19 0.01208131 +20 0.0120274 +21 0.01159427 +22 0.01167999 +23 0.008465711 +24 0.003979739 +25 -0.0006373438 +26 -0.01195759 +27 -0.0261436 +28 -0.04184615 +29 -0.07076373 +30 -0.1048667 +31 -0.1429414 +32 -0.2102659 +33 -0.2853814 +34 -0.3685253 +35 -0.5743568 +36 -0.9294162 +37 -0.6598078 +38 -0.3788399 +39 -0.2830963 +40 -0.1873528 +41 -0.09394804 +42 -0.06072982 +43 -0.02751159 +44 -0.007976304 +45 -0.001232685 +46 0.005510934 +47 0.004728469 +48 0.003697803 +49 0.002667138 +50 0.0002830638 +51 -0.001500409 +52 -0.003283881 +53 -0.00377348 +54 -0.005942136 +55 -0.008110793 +56 -0.008255773 +57 -0.01156164 +58 -0.01486751 +59 -0.01464957 +Maximum potential change = 0.0008125805 +Maximum charge distribution change = 0.001358276 + +Current early stop count is: 0 + +Starting outer iteration number: 633 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999654 +2 3.996793 +3 0 +4 4.000119 +5 3.996209 +6 0 +7 4.000697 +8 3.995321 +9 0 +10 4.00217 +11 3.99399 +12 0 +13 4.002971 +14 3.992268 +15 0 +16 4.003985 +17 3.990044 +18 0 +19 4.006106 +20 3.986674 +21 0 +22 4.009814 +23 3.980702 +24 0 +25 4.014026 +26 3.968527 +27 0 +28 4.018206 +29 3.937995 +30 0 +31 4.018582 +32 3.823421 +33 0 +34 4.006591 +35 3.030945 +36 0 +37 33.06388 +38 14.45507 +39 28.72451 +40 0 +41 14.11912 +42 28.59672 +43 0 +44 13.84922 +45 28.45612 +46 0 +47 13.7847 +48 28.41554 +49 0 +50 13.80341 +51 28.41894 +52 0 +53 13.81377 +54 28.41972 +55 0 +56 13.83028 +57 28.43003 +58 0 +59 13.8361 +60 28.44692 + +Charge difference profile (A^-1): +1 -0.0008056576 +2 0.002005787 +3 0 +4 -0.001261675 +5 0.002575921 +6 0 +7 -0.001848816 +8 0.003477608 +9 0 +10 -0.00331298 +11 0.004794762 +12 0 +13 -0.004122656 +14 0.006530814 +15 0 +16 -0.005127401 +17 0.00874105 +18 0 +19 -0.00725719 +20 0.01212449 +21 0 +22 -0.0109565 +23 0.01808282 +24 0 +25 -0.01517749 +26 0.03027197 +27 0 +28 -0.01934934 +29 0.06079015 +30 0 +31 -0.01973315 +32 0.1753777 +33 0 +34 -0.00773407 +35 0.9678399 +36 0 +37 -4.641311 +38 -0.6387729 +39 -0.2991233 +40 0 +41 -0.30877 +42 -0.1741477 +43 0 +44 -0.03291523 +45 -0.03073426 +46 0 +47 0.02564699 +48 0.00703134 +49 0 +50 0.0128938 +51 0.006453559 +52 0 +53 -0.003427138 +54 0.00284915 +55 0 +56 -0.01397593 +57 -0.004637644 +58 0 +59 -0.02575273 +60 -0.02434875 + + +Inner cycle number 1: +Max det_pot = 0.005472608 + +Inner cycle number 2: +Max det_pot = 0.001110125 + +Inner cycle number 3: +Max det_pot = 0.001003717 + +Inner cycle number 4: +Max det_pot = 0.0009071341 + +Inner cycle number 5: +Max det_pot = 0.0008195161 + +Inner cycle number 6: +Max det_pot = 0.0007400905 + +Inner cycle number 7: +Max det_pot = 0.0006681412 + +Inner cycle number 8: +Max det_pot = 0.0006030057 + +Inner cycle number 9: +Max det_pot = 0.0005440723 + +Inner cycle number 10: +Max det_pot = 0.000490778 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 8.124502e-05 +1 0.0001568907 +2 0.0001379646 +3 0.0001935164 +4 0.0004515387 +5 0.0005712391 +6 0.0007798086 +7 0.001269054 +8 0.001562716 +9 0.001971266 +10 0.002838008 +11 0.003420567 +12 0.004145522 +13 0.005432286 +14 0.006276354 +15 0.007257925 +16 0.008872192 +17 0.009707233 +18 0.01055739 +19 0.0120694 +20 0.01200513 +21 0.01155783 +22 0.01162781 +23 0.008391906 +24 0.003878452 +25 -0.0007672975 +26 -0.01212385 +27 -0.02635369 +28 -0.04209902 +29 -0.07106675 +30 -0.1052276 +31 -0.1433541 +32 -0.2107358 +33 -0.2859144 +34 -0.3691083 +35 -0.5749938 +36 -0.9301464 +37 -0.6604207 +38 -0.3794035 +39 -0.2835463 +40 -0.1876891 +41 -0.09417099 +42 -0.0608899 +43 -0.02760882 +44 -0.008020568 +45 -0.001258154 +46 0.005504261 +47 0.004731556 +48 0.003703174 +49 0.002674793 +50 0.0002877524 +51 -0.001496983 +52 -0.003281718 +53 -0.00377568 +54 -0.005946146 +55 -0.008116613 +56 -0.008265131 +57 -0.01157213 +58 -0.01487914 +59 -0.01466318 +Maximum potential change = 0.000811472 +Maximum charge distribution change = 0.001368272 + +Current early stop count is: 0 + +Starting outer iteration number: 634 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999657 +2 3.996797 +3 0 +4 4.000122 +5 3.996214 +6 0 +7 4.000701 +8 3.995327 +9 0 +10 4.002175 +11 3.993997 +12 0 +13 4.002978 +14 3.992276 +15 0 +16 4.003994 +17 3.990055 +18 0 +19 4.006118 +20 3.986687 +21 0 +22 4.009829 +23 3.980715 +24 0 +25 4.014041 +26 3.968536 +27 0 +28 4.018217 +29 3.937992 +30 0 +31 4.018582 +32 3.823387 +33 0 +34 4.00658 +35 3.030843 +36 0 +37 33.06264 +38 14.45389 +39 28.72419 +40 0 +41 14.11908 +42 28.59679 +43 0 +44 13.8493 +45 28.45619 +46 0 +47 13.78472 +48 28.41556 +49 0 +50 13.80339 +51 28.41893 +52 0 +53 13.81375 +54 28.41971 +55 0 +56 13.83026 +57 28.43002 +58 0 +59 13.83609 +60 28.44691 + +Charge difference profile (A^-1): +1 -0.0008086047 +2 0.002002042 +3 0 +4 -0.00126501 +5 0.002571174 +6 0 +7 -0.00185282 +8 0.003471785 +9 0 +10 -0.003318056 +11 0.004788347 +12 0 +13 -0.004129657 +14 0.006522642 +15 0 +16 -0.005137165 +17 0.008730136 +18 0 +19 -0.007270102 +20 0.01211134 +21 0 +22 -0.01097177 +23 0.01807005 +24 0 +25 -0.01519259 +26 0.03026301 +27 0 +28 -0.01935969 +29 0.06079306 +30 0 +31 -0.0197336 +32 0.1754116 +33 0 +34 -0.007722816 +35 0.9679415 +36 0 +37 -4.64007 +38 -0.6375853 +39 -0.2987977 +40 0 +41 -0.3087332 +42 -0.1742182 +43 0 +44 -0.0329978 +45 -0.03080297 +46 0 +47 0.02563241 +48 0.007011697 +49 0 +50 0.01291172 +51 0.006457998 +52 0 +53 -0.003405783 +54 0.002857068 +55 0 +56 -0.01395988 +57 -0.004630002 +58 0 +59 -0.0257381 +60 -0.02433958 + + +Inner cycle number 1: +Max det_pot = 0.005464741 + +Inner cycle number 2: +Max det_pot = 0.001108619 + +Inner cycle number 3: +Max det_pot = 0.001002349 + +Inner cycle number 4: +Max det_pot = 0.0009058925 + +Inner cycle number 5: +Max det_pot = 0.0008183902 + +Inner cycle number 6: +Max det_pot = 0.0007390702 + +Inner cycle number 7: +Max det_pot = 0.0006672174 + +Inner cycle number 8: +Max det_pot = 0.0006021696 + +Inner cycle number 9: +Max det_pot = 0.000543316 + +Inner cycle number 10: +Max det_pot = 0.0004900943 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 8.525876e-05 +1 0.0001609106 +2 0.0001421931 +3 0.000197865 +4 0.000456096 +5 0.0005762863 +6 0.0007852134 +7 0.001274884 +8 0.001569238 +9 0.001978265 +10 0.002845511 +11 0.003428629 +12 0.004153714 +13 0.005440473 +14 0.006284054 +15 0.007264134 +16 0.008876378 +17 0.00970778 +18 0.01055219 +19 0.01205731 +20 0.01198265 +21 0.01152119 +22 0.01157537 +23 0.008317786 +24 0.003776974 +25 -0.0008975571 +26 -0.01229048 +27 -0.02656385 +28 -0.04235214 +29 -0.07137015 +30 -0.1055882 +31 -0.1437669 +32 -0.2112059 +33 -0.2864466 +34 -0.3696908 +35 -0.5756302 +36 -0.9308756 +37 -0.6610328 +38 -0.3799668 +39 -0.2839961 +40 -0.1880254 +41 -0.09439408 +42 -0.06105013 +43 -0.02770619 +44 -0.008064944 +45 -0.001283706 +46 0.005497532 +47 0.004734616 +48 0.00370853 +49 0.002682443 +50 0.000292447 +51 -0.00149355 +52 -0.003279547 +53 -0.00377787 +54 -0.005950147 +55 -0.008122423 +56 -0.00827448 +57 -0.01158262 +58 -0.01489076 +59 -0.01467678 +Maximum potential change = 0.00081036 +Maximum charge distribution change = 0.00137855 + +Current early stop count is: 0 + +Starting outer iteration number: 635 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99966 +2 3.996799 +3 0 +4 4.000125 +5 3.996216 +6 0 +7 4.000705 +8 3.99533 +9 0 +10 4.00218 +11 3.994001 +12 0 +13 4.002985 +14 3.992282 +15 0 +16 4.004004 +17 3.990063 +18 0 +19 4.006131 +20 3.986697 +21 0 +22 4.009844 +23 3.980725 +24 0 +25 4.014056 +26 3.968541 +27 0 +28 4.018227 +29 3.937985 +30 0 +31 4.018582 +32 3.823349 +33 0 +34 4.006569 +35 3.030738 +36 0 +37 33.06139 +38 14.45269 +39 28.72386 +40 0 +41 14.11904 +42 28.59686 +43 0 +44 13.84938 +45 28.45626 +46 0 +47 13.78473 +48 28.41558 +49 0 +50 13.80337 +51 28.41893 +52 0 +53 13.81373 +54 28.41971 +55 0 +56 13.83025 +57 28.43001 +58 0 +59 13.83607 +60 28.4469 + +Charge difference profile (A^-1): +1 -0.0008115038 +2 0.001999933 +3 0 +4 -0.001268281 +5 0.002568454 +6 0 +7 -0.00185675 +8 0.003468262 +9 0 +10 -0.003323066 +11 0.004784015 +12 0 +13 -0.004136583 +14 0.006516768 +15 0 +16 -0.005146831 +17 0.00872205 +18 0 +19 -0.007282906 +20 0.01210133 +21 0 +22 -0.01098695 +23 0.01806021 +24 0 +25 -0.01520762 +26 0.03025739 +27 0 +28 -0.01936999 +29 0.06080005 +30 0 +31 -0.01973405 +32 0.1754501 +33 0 +34 -0.007711604 +35 0.9680469 +36 0 +37 -4.63882 +38 -0.6363926 +39 -0.2984701 +40 0 +41 -0.3086949 +42 -0.174288 +43 0 +44 -0.03308018 +45 -0.03087162 +46 0 +47 0.02561779 +48 0.006992 +49 0 +50 0.01292948 +51 0.006462359 +52 0 +53 -0.003384481 +54 0.002864957 +55 0 +56 -0.01394393 +57 -0.004622411 +58 0 +59 -0.0257235 +60 -0.02433042 + + +Inner cycle number 1: +Max det_pot = 0.005457469 + +Inner cycle number 2: +Max det_pot = 0.001107108 + +Inner cycle number 3: +Max det_pot = 0.001000976 + +Inner cycle number 4: +Max det_pot = 0.000904647 + +Inner cycle number 5: +Max det_pot = 0.0008172608 + +Inner cycle number 6: +Max det_pot = 0.0007380468 + +Inner cycle number 7: +Max det_pot = 0.0006662906 + +Inner cycle number 8: +Max det_pot = 0.0006013309 + +Inner cycle number 9: +Max det_pot = 0.0005425574 + +Inner cycle number 10: +Max det_pot = 0.0004894084 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 8.925834e-05 +1 0.0001649295 +2 0.0001464162 +3 0.000202201 +4 0.000460653 +5 0.0005813256 +6 0.0007906006 +7 0.00128071 +8 0.001575748 +9 0.001985238 +10 0.002852999 +11 0.003436664 +12 0.004161859 +13 0.005448621 +14 0.006291695 +15 0.007270254 +16 0.008880475 +17 0.009708206 +18 0.01054684 +19 0.01204506 +20 0.01195996 +21 0.01148435 +22 0.01152268 +23 0.008243359 +24 0.003675294 +25 -0.00102811 +26 -0.01245749 +27 -0.02677408 +28 -0.0426055 +29 -0.07167387 +30 -0.1059487 +31 -0.1441798 +32 -0.2116762 +33 -0.2869782 +34 -0.3702728 +35 -0.5762658 +36 -0.9316038 +37 -0.661644 +38 -0.3805297 +39 -0.2844457 +40 -0.1883617 +41 -0.09461732 +42 -0.0612105 +43 -0.02780368 +44 -0.00810943 +45 -0.001309342 +46 0.005490746 +47 0.004737649 +48 0.003713869 +49 0.002690089 +50 0.0002971476 +51 -0.001490109 +52 -0.003277366 +53 -0.003780051 +54 -0.005954138 +55 -0.008128224 +56 -0.00828382 +57 -0.01159309 +58 -0.01490237 +59 -0.01469037 +Maximum potential change = 0.0008092445 +Maximum charge distribution change = 0.001388964 + +Current early stop count is: 0 + +Starting outer iteration number: 636 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999663 +2 3.996799 +3 0 +4 4.000129 +5 3.996217 +6 0 +7 4.000709 +8 3.995332 +9 0 +10 4.002185 +11 3.994003 +12 0 +13 4.002992 +14 3.992286 +15 0 +16 4.004014 +17 3.990068 +18 0 +19 4.006144 +20 3.986705 +21 0 +22 4.009859 +23 3.980732 +24 0 +25 4.014071 +26 3.968544 +27 0 +28 4.018237 +29 3.937974 +30 0 +31 4.018583 +32 3.823306 +33 0 +34 4.006558 +35 3.030629 +36 0 +37 33.06013 +38 14.4515 +39 28.72353 +40 0 +41 14.119 +42 28.59693 +43 0 +44 13.84946 +45 28.45633 +46 0 +47 13.78474 +48 28.4156 +49 0 +50 13.80335 +51 28.41892 +52 0 +53 13.81371 +54 28.4197 +55 0 +56 13.83023 +57 28.43 +58 0 +59 13.83606 +60 28.44689 + +Charge difference profile (A^-1): +1 -0.0008143486 +2 0.001999284 +3 0 +4 -0.001271484 +5 0.002567524 +6 0 +7 -0.001860601 +8 0.003466752 +9 0 +10 -0.003328004 +11 0.004781512 +12 0 +13 -0.004143428 +14 0.006512905 +15 0 +16 -0.005156396 +17 0.008716419 +18 0 +19 -0.007295599 +20 0.01209403 +21 0 +22 -0.01100203 +23 0.0180529 +24 0 +25 -0.01522255 +26 0.03025464 +27 0 +28 -0.01938022 +29 0.06081053 +30 0 +31 -0.01973449 +32 0.1754925 +33 0 +34 -0.007700402 +35 0.9681556 +36 0 +37 -4.637561 +38 -0.6351948 +39 -0.2981406 +40 0 +41 -0.308655 +42 -0.1743573 +43 0 +44 -0.03316233 +45 -0.03094019 +46 0 +47 0.02560316 +48 0.006972258 +49 0 +50 0.01294715 +51 0.006466667 +52 0 +53 -0.003363232 +54 0.002872808 +55 0 +56 -0.01392811 +57 -0.004614881 +58 0 +59 -0.02570894 +60 -0.02432127 + + +Inner cycle number 1: +Max det_pot = 0.005450697 + +Inner cycle number 2: +Max det_pot = 0.001105592 + +Inner cycle number 3: +Max det_pot = 0.0009995997 + +Inner cycle number 4: +Max det_pot = 0.0009033975 + +Inner cycle number 5: +Max det_pot = 0.0008161277 + +Inner cycle number 6: +Max det_pot = 0.0007370201 + +Inner cycle number 7: +Max det_pot = 0.0006653609 + +Inner cycle number 8: +Max det_pot = 0.0006004895 + +Inner cycle number 9: +Max det_pot = 0.0005417963 + +Inner cycle number 10: +Max det_pot = 0.0004887203 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 9.324605e-05 +1 0.0001689518 +2 0.0001506342 +3 0.000206526 +4 0.0004652149 +5 0.0005863575 +6 0.0007959724 +7 0.001286539 +8 0.001582244 +9 0.001992187 +10 0.002860477 +11 0.003444675 +12 0.004169959 +13 0.005456735 +14 0.006299278 +15 0.007276288 +16 0.008884491 +17 0.009708514 +18 0.01054134 +19 0.01203266 +20 0.01193707 +21 0.01144731 +22 0.01146975 +23 0.008168633 +24 0.003573405 +25 -0.001158946 +26 -0.01262485 +27 -0.02698441 +28 -0.04285908 +29 -0.07197791 +30 -0.1063089 +31 -0.1445927 +32 -0.2121466 +33 -0.2875091 +34 -0.3708543 +35 -0.5769008 +36 -0.932331 +37 -0.6622543 +38 -0.3810924 +39 -0.2848952 +40 -0.188698 +41 -0.0948407 +42 -0.06137101 +43 -0.02790131 +44 -0.008154027 +45 -0.001335062 +46 0.005483903 +47 0.004740656 +48 0.003719193 +49 0.00269773 +50 0.0003018541 +51 -0.001486661 +52 -0.003275177 +53 -0.003782222 +54 -0.005958119 +55 -0.008134016 +56 -0.008293151 +57 -0.01160356 +58 -0.01491396 +59 -0.01470395 +Maximum potential change = 0.0008081255 +Maximum charge distribution change = 0.001399259 + +Current early stop count is: 0 + +Starting outer iteration number: 637 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999666 +2 3.996799 +3 0 +4 4.000132 +5 3.996217 +6 0 +7 4.000713 +8 3.995332 +9 0 +10 4.00219 +11 3.994005 +12 0 +13 4.002999 +14 3.992288 +15 0 +16 4.004023 +17 3.990073 +18 0 +19 4.006157 +20 3.98671 +21 0 +22 4.009874 +23 3.980738 +24 0 +25 4.014086 +26 3.968545 +27 0 +28 4.018248 +29 3.937962 +30 0 +31 4.018583 +32 3.823262 +33 0 +34 4.006546 +35 3.030519 +36 0 +37 33.05886 +38 14.45029 +39 28.7232 +40 0 +41 14.11896 +42 28.597 +43 0 +44 13.84955 +45 28.4564 +46 0 +47 13.78476 +48 28.41562 +49 0 +50 13.80334 +51 28.41892 +52 0 +53 13.81369 +54 28.41969 +55 0 +56 13.83021 +57 28.43 +58 0 +59 13.83604 +60 28.44688 + +Charge difference profile (A^-1): +1 -0.0008171485 +2 0.001999553 +3 0 +4 -0.001274632 +5 0.002567679 +6 0 +7 -0.001864391 +8 0.003466428 +9 0 +10 -0.003332883 +11 0.004780096 +12 0 +13 -0.00415021 +14 0.006510223 +15 0 +16 -0.005165886 +17 0.008712192 +18 0 +19 -0.007308208 +20 0.01208824 +21 0 +22 -0.01101704 +23 0.01804702 +24 0 +25 -0.01523741 +26 0.03025348 +27 0 +28 -0.01939041 +29 0.06082291 +30 0 +31 -0.01973493 +32 0.1755369 +33 0 +34 -0.007689218 +35 0.968266 +36 0 +37 -4.636292 +38 -0.6339921 +39 -0.2978091 +40 0 +41 -0.3086136 +42 -0.1744259 +43 0 +44 -0.03324422 +45 -0.03100865 +46 0 +47 0.02558854 +48 0.006952485 +49 0 +50 0.01296478 +51 0.006470961 +52 0 +53 -0.003342021 +54 0.002880623 +55 0 +56 -0.0139124 +57 -0.004607402 +58 0 +59 -0.02569442 +60 -0.02431215 + + +Inner cycle number 1: +Max det_pot = 0.005444351 + +Inner cycle number 2: +Max det_pot = 0.001104072 + +Inner cycle number 3: +Max det_pot = 0.0009982187 + +Inner cycle number 4: +Max det_pot = 0.0009021443 + +Inner cycle number 5: +Max det_pot = 0.0008149913 + +Inner cycle number 6: +Max det_pot = 0.0007359903 + +Inner cycle number 7: +Max det_pot = 0.0006644284 + +Inner cycle number 8: +Max det_pot = 0.0005996455 + +Inner cycle number 9: +Max det_pot = 0.000541033 + +Inner cycle number 10: +Max det_pot = 0.0004880302 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 9.722399e-05 +1 0.0001729798 +2 0.0001548476 +3 0.0002108417 +4 0.0004697843 +5 0.0005913826 +6 0.0008013305 +7 0.001292371 +8 0.001588729 +9 0.001999113 +10 0.002867949 +11 0.003452659 +12 0.004178015 +13 0.005464817 +14 0.006306802 +15 0.00728224 +16 0.008888428 +17 0.009708703 +18 0.01053571 +19 0.0120201 +20 0.01191397 +21 0.01141007 +22 0.01141659 +23 0.008093614 +24 0.003471301 +25 -0.001290059 +26 -0.01279255 +27 -0.02719486 +28 -0.04311287 +29 -0.07228222 +30 -0.106669 +31 -0.1450055 +32 -0.2126171 +33 -0.2880395 +34 -0.3714352 +35 -0.577535 +36 -0.9330572 +37 -0.6628637 +38 -0.3816547 +39 -0.2853444 +40 -0.1890342 +41 -0.09506423 +42 -0.06153165 +43 -0.02799907 +44 -0.008198735 +45 -0.001360865 +46 0.005477004 +47 0.004743635 +48 0.003724501 +49 0.002705366 +50 0.0003065665 +51 -0.001483206 +52 -0.003272979 +53 -0.003784384 +54 -0.005962092 +55 -0.008139799 +56 -0.008302472 +57 -0.01161401 +58 -0.01492555 +59 -0.01471751 +Maximum potential change = 0.0008070031 +Maximum charge distribution change = 0.001409216 + +Current early stop count is: 0 + +Starting outer iteration number: 638 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999668 +2 3.996799 +3 0 +4 4.000135 +5 3.996217 +6 0 +7 4.000717 +8 3.995332 +9 0 +10 4.002195 +11 3.994006 +12 0 +13 4.003005 +14 3.992291 +15 0 +16 4.004032 +17 3.990077 +18 0 +19 4.006169 +20 3.986716 +21 0 +22 4.009889 +23 3.980744 +24 0 +25 4.014101 +26 3.968546 +27 0 +28 4.018258 +29 3.93795 +30 0 +31 4.018584 +32 3.823217 +33 0 +34 4.006535 +35 3.030409 +36 0 +37 33.05759 +38 14.44909 +39 28.72286 +40 0 +41 14.11892 +42 28.59706 +43 0 +44 13.84963 +45 28.45647 +46 0 +47 13.78477 +48 28.41564 +49 0 +50 13.80332 +51 28.41891 +52 0 +53 13.81367 +54 28.41968 +55 0 +56 13.8302 +57 28.42999 +58 0 +59 13.83603 +60 28.44687 + +Charge difference profile (A^-1): +1 -0.0008199228 +2 0.002000109 +3 0 +4 -0.001277751 +5 0.002568095 +6 0 +7 -0.00186815 +8 0.003466308 +9 0 +10 -0.00333773 +11 0.004778873 +12 0 +13 -0.004156957 +14 0.00650773 +15 0 +16 -0.00517534 +17 0.008708124 +18 0 +19 -0.007320777 +20 0.01208252 +21 0 +22 -0.011032 +23 0.01804123 +24 0 +25 -0.01525225 +26 0.03025228 +27 0 +28 -0.0194006 +29 0.06083527 +30 0 +31 -0.01973544 +32 0.1755812 +33 0 +34 -0.007678085 +35 0.9683761 +36 0 +37 -4.635015 +38 -0.6327846 +39 -0.2974758 +40 0 +41 -0.3085708 +42 -0.174494 +43 0 +44 -0.03332587 +45 -0.03107702 +46 0 +47 0.02557392 +48 0.00693269 +49 0 +50 0.01298244 +51 0.006475273 +52 0 +53 -0.003320826 +54 0.002888413 +55 0 +56 -0.01389674 +57 -0.004599943 +58 0 +59 -0.02567993 +60 -0.02430307 + + +Inner cycle number 1: +Max det_pot = 0.005438375 + +Inner cycle number 2: +Max det_pot = 0.001102547 + +Inner cycle number 3: +Max det_pot = 0.0009968338 + +Inner cycle number 4: +Max det_pot = 0.0009008874 + +Inner cycle number 5: +Max det_pot = 0.0008138516 + +Inner cycle number 6: +Max det_pot = 0.0007349576 + +Inner cycle number 7: +Max det_pot = 0.0006634932 + +Inner cycle number 8: +Max det_pot = 0.0005987992 + +Inner cycle number 9: +Max det_pot = 0.0005402675 + +Inner cycle number 10: +Max det_pot = 0.0004873382 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001011938 +1 0.0001770133 +2 0.0001590568 +3 0.0002151493 +4 0.0004743609 +5 0.0005964013 +6 0.0008066763 +7 0.001298208 +8 0.001595202 +9 0.002006018 +10 0.002875413 +11 0.003460619 +12 0.004186031 +13 0.005472867 +14 0.006314269 +15 0.007288109 +16 0.008892285 +17 0.009708774 +18 0.01052993 +19 0.01200739 +20 0.01189067 +21 0.01137263 +22 0.01136319 +23 0.008018309 +24 0.003368976 +25 -0.00142145 +26 -0.01296058 +27 -0.02740545 +28 -0.04336687 +29 -0.07258679 +30 -0.107029 +31 -0.1454184 +32 -0.2130877 +33 -0.2885693 +34 -0.3720156 +35 -0.5781686 +36 -0.9337824 +37 -0.6634722 +38 -0.3822167 +39 -0.2857935 +40 -0.1893703 +41 -0.0952879 +42 -0.06169243 +43 -0.02809697 +44 -0.008243553 +45 -0.001386753 +46 0.005470048 +47 0.004746588 +48 0.003729792 +49 0.002712997 +50 0.0003112848 +51 -0.001479744 +52 -0.003270772 +53 -0.003786536 +54 -0.005966055 +55 -0.008145573 +56 -0.008311784 +57 -0.01162445 +58 -0.01493712 +59 -0.01473105 +Maximum potential change = 0.0008058775 +Maximum charge distribution change = 0.001418794 + +Current early stop count is: 0 + +Starting outer iteration number: 639 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999671 +2 3.996799 +3 0 +4 4.000138 +5 3.996218 +6 0 +7 4.00072 +8 3.995334 +9 0 +10 4.0022 +11 3.994009 +12 0 +13 4.003012 +14 3.992296 +15 0 +16 4.004042 +17 3.990084 +18 0 +19 4.006182 +20 3.986726 +21 0 +22 4.009904 +23 3.980753 +24 0 +25 4.014116 +26 3.968553 +27 0 +28 4.018268 +29 3.937943 +30 0 +31 4.018585 +32 3.82318 +33 0 +34 4.006524 +35 3.030305 +36 0 +37 33.0563 +38 14.44787 +39 28.72253 +40 0 +41 14.11887 +42 28.59713 +43 0 +44 13.84971 +45 28.45653 +46 0 +47 13.78479 +48 28.41566 +49 0 +50 13.8033 +51 28.41891 +52 0 +53 13.81365 +54 28.41967 +55 0 +56 13.83018 +57 28.42998 +58 0 +59 13.83601 +60 28.44686 + +Charge difference profile (A^-1): +1 -0.0008226996 +2 0.001999905 +3 0 +4 -0.00128088 +5 0.002567157 +6 0 +7 -0.001871936 +8 0.003464158 +9 0 +10 -0.003342584 +11 0.004775686 +12 0 +13 -0.004163718 +14 0.006503078 +15 0 +16 -0.00518484 +17 0.008701294 +18 0 +19 -0.007333392 +20 0.01207293 +21 0 +22 -0.011047 +23 0.0180316 +24 0 +25 -0.01526713 +26 0.03024562 +27 0 +28 -0.01941098 +29 0.06084179 +30 0 +31 -0.01973619 +32 0.1756182 +33 0 +34 -0.007667116 +35 0.9684797 +36 0 +37 -4.633731 +38 -0.6315729 +39 -0.2971409 +40 0 +41 -0.3085264 +42 -0.1745614 +43 0 +44 -0.03340728 +45 -0.0311453 +46 0 +47 0.0255593 +48 0.006912882 +49 0 +50 0.01300018 +51 0.006479627 +52 0 +53 -0.003299653 +54 0.002896176 +55 0 +56 -0.01388115 +57 -0.004592513 +58 0 +59 -0.02566547 +60 -0.02429401 + + +Inner cycle number 1: +Max det_pot = 0.005432748 + +Inner cycle number 2: +Max det_pot = 0.001101018 + +Inner cycle number 3: +Max det_pot = 0.0009954454 + +Inner cycle number 4: +Max det_pot = 0.0008996274 + +Inner cycle number 5: +Max det_pot = 0.0008127091 + +Inner cycle number 6: +Max det_pot = 0.0007339224 + +Inner cycle number 7: +Max det_pot = 0.0006625558 + +Inner cycle number 8: +Max det_pot = 0.0005979509 + +Inner cycle number 9: +Max det_pot = 0.0005395001 + +Inner cycle number 10: +Max det_pot = 0.0004866444 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001051561 +1 0.0001810488 +2 0.0001632617 +3 0.0002194491 +4 0.0004789387 +5 0.0006014136 +6 0.0008120099 +7 0.001304041 +8 0.001601663 +9 0.002012903 +10 0.002882862 +11 0.003468552 +12 0.004194005 +13 0.005480876 +14 0.006321677 +15 0.007293897 +16 0.008896051 +17 0.009708728 +18 0.01052401 +19 0.01199451 +20 0.01186717 +21 0.01133498 +22 0.01130954 +23 0.007942721 +24 0.003266422 +25 -0.001553139 +26 -0.01312893 +27 -0.02761618 +28 -0.04362111 +29 -0.0728916 +30 -0.1073889 +31 -0.1458314 +32 -0.2135583 +33 -0.2890985 +34 -0.3725955 +35 -0.5788014 +36 -0.9345066 +37 -0.6640798 +38 -0.3827784 +39 -0.2862424 +40 -0.1897064 +41 -0.09551172 +42 -0.06185335 +43 -0.02819499 +44 -0.008288482 +45 -0.001412723 +46 0.005463036 +47 0.004749513 +48 0.003735068 +49 0.002720624 +50 0.0003160089 +51 -0.001476274 +52 -0.003268557 +53 -0.003788678 +54 -0.005970008 +55 -0.008151339 +56 -0.008321087 +57 -0.01163488 +58 -0.01494868 +59 -0.01474459 +Maximum potential change = 0.0008047491 +Maximum charge distribution change = 0.001427619 + +Current early stop count is: 0 + +Starting outer iteration number: 640 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999674 +2 3.996796 +3 0 +4 4.000141 +5 3.996215 +6 0 +7 4.000724 +8 3.995331 +9 0 +10 4.002204 +11 3.994007 +12 0 +13 4.003019 +14 3.992295 +15 0 +16 4.004051 +17 3.990083 +18 0 +19 4.006194 +20 3.986726 +21 0 +22 4.009919 +23 3.980754 +24 0 +25 4.01413 +26 3.968548 +27 0 +28 4.018278 +29 3.937923 +30 0 +31 4.018585 +32 3.823127 +33 0 +34 4.006513 +35 3.030188 +36 0 +37 33.05501 +38 14.44666 +39 28.72219 +40 0 +41 14.11883 +42 28.5972 +43 0 +44 13.84979 +45 28.4566 +46 0 +47 13.7848 +48 28.41568 +49 0 +50 13.80328 +51 28.4189 +52 0 +53 13.81363 +54 28.41967 +55 0 +56 13.83017 +57 28.42997 +58 0 +59 13.836 +60 28.44686 + +Charge difference profile (A^-1): +1 -0.0008254292 +2 0.002002405 +3 0 +4 -0.001283929 +5 0.002570228 +6 0 +7 -0.001875604 +8 0.003467357 +9 0 +10 -0.003347358 +11 0.004777553 +12 0 +13 -0.004170378 +14 0.006503985 +15 0 +16 -0.005194159 +17 0.008701476 +18 0 +19 -0.007345804 +20 0.01207246 +21 0 +22 -0.01106182 +23 0.01803091 +24 0 +25 -0.01528182 +26 0.03025097 +27 0 +28 -0.01942099 +29 0.0608616 +30 0 +31 -0.01973655 +32 0.1756714 +33 0 +34 -0.007655891 +35 0.9685971 +36 0 +37 -4.632435 +38 -0.6303556 +39 -0.2968037 +40 0 +41 -0.3084805 +42 -0.1746283 +43 0 +44 -0.03348871 +45 -0.03121367 +46 0 +47 0.02554449 +48 0.006893045 +49 0 +50 0.01301803 +51 0.006484078 +52 0 +53 -0.003278278 +54 0.002904029 +55 0 +56 -0.01386512 +57 -0.004584848 +58 0 +59 -0.02565098 +60 -0.02428501 + + +Inner cycle number 1: +Max det_pot = 0.005427331 + +Inner cycle number 2: +Max det_pot = 0.001099484 + +Inner cycle number 3: +Max det_pot = 0.0009940516 + +Inner cycle number 4: +Max det_pot = 0.0008983626 + +Inner cycle number 5: +Max det_pot = 0.0008115622 + +Inner cycle number 6: +Max det_pot = 0.0007328832 + +Inner cycle number 7: +Max det_pot = 0.0006616147 + +Inner cycle number 8: +Max det_pot = 0.0005970993 + +Inner cycle number 9: +Max det_pot = 0.0005387299 + +Inner cycle number 10: +Max det_pot = 0.0004859481 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001091139 +1 0.0001850962 +2 0.0001674636 +3 0.0002237436 +4 0.0004835325 +5 0.000606421 +6 0.0008173347 +7 0.001309889 +8 0.001608115 +9 0.002019769 +10 0.002890313 +11 0.003476462 +12 0.004201941 +13 0.005488864 +14 0.006329027 +15 0.007299607 +16 0.008899752 +17 0.009708566 +18 0.01051795 +19 0.0119815 +20 0.01184348 +21 0.01129713 +22 0.01125567 +23 0.007866856 +24 0.003163639 +25 -0.001685077 +26 -0.01329758 +27 -0.02782706 +28 -0.04387553 +29 -0.07319664 +30 -0.1077488 +31 -0.1462442 +32 -0.2140289 +33 -0.2896273 +34 -0.3731748 +35 -0.5794335 +36 -0.9352297 +37 -0.6646865 +38 -0.3833397 +39 -0.2866911 +40 -0.1900425 +41 -0.09573568 +42 -0.06201441 +43 -0.02829315 +44 -0.008333522 +45 -0.001438778 +46 0.005455966 +47 0.004752411 +48 0.003740328 +49 0.002728246 +50 0.000320739 +51 -0.001472797 +52 -0.003266332 +53 -0.00379081 +54 -0.005973952 +55 -0.008157094 +56 -0.008330381 +57 -0.01164531 +58 -0.01496023 +59 -0.01475811 +Maximum potential change = 0.0008036164 +Maximum charge distribution change = 0.001439397 + +Current early stop count is: 0 + +Starting outer iteration number: 641 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999676 +2 3.996792 +3 0 +4 4.000144 +5 3.996209 +6 0 +7 4.000728 +8 3.995325 +9 0 +10 4.002209 +11 3.994003 +12 0 +13 4.003025 +14 3.992291 +15 0 +16 4.00406 +17 3.990079 +18 0 +19 4.006206 +20 3.986722 +21 0 +22 4.009934 +23 3.98075 +24 0 +25 4.014145 +26 3.968537 +27 0 +28 4.018288 +29 3.937897 +30 0 +31 4.018585 +32 3.823067 +33 0 +34 4.006502 +35 3.030064 +36 0 +37 33.0537 +38 14.44543 +39 28.72185 +40 0 +41 14.11878 +42 28.59726 +43 0 +44 13.84987 +45 28.45667 +46 0 +47 13.78482 +48 28.4157 +49 0 +50 13.80327 +51 28.4189 +52 0 +53 13.8136 +54 28.41966 +55 0 +56 13.83015 +57 28.42997 +58 0 +59 13.83598 +60 28.44685 + +Charge difference profile (A^-1): +1 -0.0008280724 +2 0.002006814 +3 0 +4 -0.001286867 +5 0.002575843 +6 0 +7 -0.001879141 +8 0.003473623 +9 0 +10 -0.003352014 +11 0.004782169 +12 0 +13 -0.004176909 +14 0.006507976 +15 0 +16 -0.005203308 +17 0.008705632 +18 0 +19 -0.007358025 +20 0.01207661 +21 0 +22 -0.01107646 +23 0.01803449 +24 0 +25 -0.01529631 +26 0.03026147 +27 0 +28 -0.01943075 +29 0.06088778 +30 0 +31 -0.01973667 +32 0.1757319 +33 0 +34 -0.007644454 +35 0.9687206 +36 0 +37 -4.63113 +38 -0.6291327 +39 -0.2964644 +40 0 +41 -0.3084331 +42 -0.1746945 +43 0 +44 -0.03356981 +45 -0.03128191 +46 0 +47 0.02552972 +48 0.006873134 +49 0 +50 0.01303552 +51 0.006488302 +52 0 +53 -0.003257046 +54 0.002911861 +55 0 +56 -0.01384914 +57 -0.004577202 +58 0 +59 -0.02563643 +60 -0.02427595 + + +Inner cycle number 1: +Max det_pot = 0.005422093 + +Inner cycle number 2: +Max det_pot = 0.001097944 + +Inner cycle number 3: +Max det_pot = 0.0009926528 + +Inner cycle number 4: +Max det_pot = 0.0008970933 + +Inner cycle number 5: +Max det_pot = 0.0008104112 + +Inner cycle number 6: +Max det_pot = 0.0007318402 + +Inner cycle number 7: +Max det_pot = 0.0006606704 + +Inner cycle number 8: +Max det_pot = 0.0005962446 + +Inner cycle number 9: +Max det_pot = 0.0005379568 + +Inner cycle number 10: +Max det_pot = 0.0004852492 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.00011307 +1 0.0001891607 +2 0.0001716637 +3 0.0002280352 +4 0.000488149 +5 0.0006114251 +6 0.0008226534 +7 0.00131576 +8 0.001614557 +9 0.00202662 +10 0.002897775 +11 0.003484348 +12 0.004209842 +13 0.005496839 +14 0.006336323 +15 0.007305243 +16 0.008903399 +17 0.009708292 +18 0.01051175 +19 0.01196836 +20 0.01181959 +21 0.01125908 +22 0.0112016 +23 0.007790721 +24 0.003060626 +25 -0.001817251 +26 -0.01346653 +27 -0.0280381 +28 -0.04413011 +29 -0.07350189 +30 -0.1081085 +31 -0.1466571 +32 -0.2144995 +33 -0.2901555 +34 -0.3737534 +35 -0.5800647 +36 -0.9359518 +37 -0.6652922 +38 -0.3839008 +39 -0.2871396 +40 -0.1903785 +41 -0.09595978 +42 -0.0621756 +43 -0.02839143 +44 -0.008378672 +45 -0.001464916 +46 0.00544884 +47 0.004755282 +48 0.003745572 +49 0.002735862 +50 0.0003254748 +51 -0.001469312 +52 -0.003264099 +53 -0.003792933 +54 -0.005977887 +55 -0.008162841 +56 -0.008339666 +57 -0.01165572 +58 -0.01497177 +59 -0.01477162 +Maximum potential change = 0.0008024796 +Maximum charge distribution change = 0.001450612 + +Current early stop count is: 0 + +Starting outer iteration number: 642 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999679 +2 3.996787 +3 0 +4 4.000147 +5 3.996203 +6 0 +7 4.000731 +8 3.995318 +9 0 +10 4.002214 +11 3.993998 +12 0 +13 4.003032 +14 3.992286 +15 0 +16 4.00407 +17 3.990074 +18 0 +19 4.006219 +20 3.986717 +21 0 +22 4.009948 +23 3.980746 +24 0 +25 4.014159 +26 3.968527 +27 0 +28 4.018298 +29 3.93787 +30 0 +31 4.018585 +32 3.823006 +33 0 +34 4.00649 +35 3.029941 +36 0 +37 33.05238 +38 14.44421 +39 28.72151 +40 0 +41 14.11873 +42 28.59733 +43 0 +44 13.84995 +45 28.45674 +46 0 +47 13.78483 +48 28.41572 +49 0 +50 13.80325 +51 28.4189 +52 0 +53 13.81358 +54 28.41965 +55 0 +56 13.83013 +57 28.42996 +58 0 +59 13.83597 +60 28.44684 + +Charge difference profile (A^-1): +1 -0.0008306637 +2 0.002011876 +3 0 +4 -0.001289742 +5 0.002582175 +6 0 +7 -0.001882611 +8 0.003480569 +9 0 +10 -0.0033566 +11 0.004787312 +12 0 +13 -0.004183364 +14 0.006512589 +15 0 +16 -0.005212375 +17 0.008710625 +18 0 +19 -0.00737015 +20 0.01208139 +21 0 +22 -0.01109099 +23 0.01803852 +24 0 +25 -0.01531069 +26 0.0302721 +27 0 +28 -0.01944042 +29 0.0609146 +30 0 +31 -0.01973672 +32 0.1757929 +33 0 +34 -0.007632931 +35 0.9688443 +36 0 +37 -4.629815 +38 -0.6279049 +39 -0.2961231 +40 0 +41 -0.3083841 +42 -0.1747601 +43 0 +44 -0.03365063 +45 -0.03135003 +46 0 +47 0.02551496 +48 0.006853185 +49 0 +50 0.0130529 +51 0.006492462 +52 0 +53 -0.00323589 +54 0.002919652 +55 0 +56 -0.01383332 +57 -0.004569637 +58 0 +59 -0.02562191 +60 -0.02426688 + + +Inner cycle number 1: +Max det_pot = 0.00541702 + +Inner cycle number 2: +Max det_pot = 0.001096399 + +Inner cycle number 3: +Max det_pot = 0.0009912497 + +Inner cycle number 4: +Max det_pot = 0.0008958199 + +Inner cycle number 5: +Max det_pot = 0.0008092566 + +Inner cycle number 6: +Max det_pot = 0.0007307941 + +Inner cycle number 7: +Max det_pot = 0.0006597231 + +Inner cycle number 8: +Max det_pot = 0.0005953873 + +Inner cycle number 9: +Max det_pot = 0.0005371814 + +Inner cycle number 10: +Max det_pot = 0.0004845482 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001170267 +1 0.000193243 +2 0.000175863 +3 0.0002323256 +4 0.0004927885 +5 0.0006164272 +6 0.0008279681 +7 0.001321655 +8 0.001620993 +9 0.002033459 +10 0.002905246 +11 0.003492213 +12 0.00421771 +13 0.005504801 +14 0.006343565 +15 0.007310807 +16 0.008906991 +17 0.009707907 +18 0.01050543 +19 0.0119551 +20 0.01179551 +21 0.01122083 +22 0.01114732 +23 0.00771432 +24 0.002957382 +25 -0.001949663 +26 -0.01363576 +27 -0.0282493 +28 -0.04438485 +29 -0.07380733 +30 -0.1084682 +31 -0.1470698 +32 -0.21497 +33 -0.2906833 +34 -0.3743314 +35 -0.5806953 +36 -0.9366729 +37 -0.6658971 +38 -0.3844615 +39 -0.287588 +40 -0.1907145 +41 -0.09618402 +42 -0.06233693 +43 -0.02848985 +44 -0.008423933 +45 -0.001491138 +46 0.005441657 +47 0.004758126 +48 0.0037508 +49 0.002743474 +50 0.0003302163 +51 -0.001465821 +52 -0.003261858 +53 -0.003795046 +54 -0.005981812 +55 -0.008168578 +56 -0.008348941 +57 -0.01166612 +58 -0.01498329 +59 -0.01478511 +Maximum potential change = 0.0008013393 +Maximum charge distribution change = 0.001460777 + +Current early stop count is: 0 + +Starting outer iteration number: 643 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999682 +2 3.996782 +3 0 +4 4.00015 +5 3.996197 +6 0 +7 4.000734 +8 3.995311 +9 0 +10 4.002218 +11 3.993993 +12 0 +13 4.003038 +14 3.992282 +15 0 +16 4.004079 +17 3.99007 +18 0 +19 4.006231 +20 3.986713 +21 0 +22 4.009963 +23 3.980743 +24 0 +25 4.014173 +26 3.968517 +27 0 +28 4.018307 +29 3.937844 +30 0 +31 4.018585 +32 3.822946 +33 0 +34 4.006478 +35 3.029818 +36 0 +37 33.05106 +38 14.44297 +39 28.72117 +40 0 +41 14.11868 +42 28.5974 +43 0 +44 13.85003 +45 28.45681 +46 0 +47 13.78485 +48 28.41574 +49 0 +50 13.80323 +51 28.41889 +52 0 +53 13.81356 +54 28.41964 +55 0 +56 13.83012 +57 28.42995 +58 0 +59 13.83595 +60 28.44683 + +Charge difference profile (A^-1): +1 -0.0008332299 +2 0.002016851 +3 0 +4 -0.001292588 +5 0.002588335 +6 0 +7 -0.001886051 +8 0.003487255 +9 0 +10 -0.003361153 +11 0.004792213 +12 0 +13 -0.004189785 +14 0.006516928 +15 0 +16 -0.005221408 +17 0.008715253 +18 0 +19 -0.007382232 +20 0.01208569 +21 0 +22 -0.01110548 +23 0.0180421 +24 0 +25 -0.01532502 +26 0.03028212 +27 0 +28 -0.01945006 +29 0.06094074 +30 0 +31 -0.01973675 +32 0.175853 +33 0 +34 -0.007621375 +35 0.9689671 +36 0 +37 -4.628492 +38 -0.6266725 +39 -0.29578 +40 0 +41 -0.3083337 +42 -0.1748252 +43 0 +44 -0.03373116 +45 -0.03141804 +46 0 +47 0.02550023 +48 0.006833211 +49 0 +50 0.01307027 +51 0.006496605 +52 0 +53 -0.003214788 +54 0.002927403 +55 0 +56 -0.01381764 +57 -0.004562143 +58 0 +59 -0.02560743 +60 -0.02425784 + + +Inner cycle number 1: +Max det_pot = 0.005412094 + +Inner cycle number 2: +Max det_pot = 0.001094849 + +Inner cycle number 3: +Max det_pot = 0.0009898424 + +Inner cycle number 4: +Max det_pot = 0.0008945429 + +Inner cycle number 5: +Max det_pot = 0.0008080987 + +Inner cycle number 6: +Max det_pot = 0.0007297449 + +Inner cycle number 7: +Max det_pot = 0.000658773 + +Inner cycle number 8: +Max det_pot = 0.0005945276 + +Inner cycle number 9: +Max det_pot = 0.0005364038 + +Inner cycle number 10: +Max det_pot = 0.0004838452 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001209855 +1 0.0001973416 +2 0.0001800625 +3 0.000236616 +4 0.0004974487 +5 0.0006214284 +6 0.0008332801 +7 0.00132757 +8 0.001627423 +9 0.002040285 +10 0.002912724 +11 0.003500058 +12 0.004225547 +13 0.005512747 +14 0.006350754 +15 0.007316301 +16 0.008910523 +17 0.009707412 +18 0.01049897 +19 0.01194171 +20 0.01177125 +21 0.01118238 +22 0.01109284 +23 0.007637658 +24 0.002853905 +25 -0.002082317 +26 -0.01380528 +27 -0.02846067 +28 -0.04463975 +29 -0.07411295 +30 -0.1088279 +31 -0.1474826 +32 -0.2154404 +33 -0.2912106 +34 -0.3749088 +35 -0.581325 +36 -0.937393 +37 -0.666501 +38 -0.3850218 +39 -0.2880361 +40 -0.1910504 +41 -0.0964084 +42 -0.0624984 +43 -0.02858839 +44 -0.008469304 +45 -0.001517443 +46 0.005434418 +47 0.004760943 +48 0.003756012 +49 0.00275108 +50 0.0003349636 +51 -0.001462322 +52 -0.003259608 +53 -0.00379715 +54 -0.005985728 +55 -0.008174307 +56 -0.008358207 +57 -0.01167651 +58 -0.01499481 +59 -0.01479859 +Maximum potential change = 0.0008001957 +Maximum charge distribution change = 0.001470344 + +Current early stop count is: 0 + +Starting outer iteration number: 644 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999684 +2 3.996777 +3 0 +4 4.000153 +5 3.996191 +6 0 +7 4.000738 +8 3.995306 +9 0 +10 4.002223 +11 3.993989 +12 0 +13 4.003045 +14 3.992278 +15 0 +16 4.004088 +17 3.990066 +18 0 +19 4.006243 +20 3.98671 +21 0 +22 4.009977 +23 3.98074 +24 0 +25 4.014188 +26 3.968508 +27 0 +28 4.018317 +29 3.93782 +30 0 +31 4.018585 +32 3.822888 +33 0 +34 4.006467 +35 3.029697 +36 0 +37 33.04973 +38 14.44174 +39 28.72082 +40 0 +41 14.11863 +42 28.59746 +43 0 +44 13.85011 +45 28.45687 +46 0 +47 13.78486 +48 28.41576 +49 0 +50 13.80321 +51 28.41889 +52 0 +53 13.81354 +54 28.41963 +55 0 +56 13.8301 +57 28.42994 +58 0 +59 13.83594 +60 28.44682 + +Charge difference profile (A^-1): +1 -0.0008357927 +2 0.002021301 +3 0 +4 -0.001295431 +5 0.002593763 +6 0 +7 -0.001889492 +8 0.003493038 +9 0 +10 -0.003365701 +11 0.004796314 +12 0 +13 -0.004196203 +14 0.006520357 +15 0 +16 -0.005230443 +17 0.008718687 +18 0 +19 -0.007394314 +20 0.01208861 +21 0 +22 -0.01111995 +23 0.01804444 +24 0 +25 -0.01533933 +26 0.03029066 +27 0 +28 -0.01945971 +29 0.06096504 +30 0 +31 -0.01973682 +32 0.175911 +33 0 +34 -0.007609829 +35 0.9690877 +36 0 +37 -4.62716 +38 -0.6254356 +39 -0.2954352 +40 0 +41 -0.3082818 +42 -0.1748896 +43 0 +44 -0.03381143 +45 -0.03148594 +46 0 +47 0.0254855 +48 0.006813222 +49 0 +50 0.01308768 +51 0.00650076 +52 0 +53 -0.003193715 +54 0.002935128 +55 0 +56 -0.01380203 +57 -0.004554688 +58 0 +59 -0.02559299 +60 -0.02424881 + + +Inner cycle number 1: +Max det_pot = 0.005407302 + +Inner cycle number 2: +Max det_pot = 0.001093296 + +Inner cycle number 3: +Max det_pot = 0.0009884313 + +Inner cycle number 4: +Max det_pot = 0.0008932624 + +Inner cycle number 5: +Max det_pot = 0.0008069376 + +Inner cycle number 6: +Max det_pot = 0.0007286929 + +Inner cycle number 7: +Max det_pot = 0.0006578205 + +Inner cycle number 8: +Max det_pot = 0.0005936656 + +Inner cycle number 9: +Max det_pot = 0.0005356242 + +Inner cycle number 10: +Max det_pot = 0.0004831404 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001249473 +1 0.0002014535 +2 0.0001842626 +3 0.0002409073 +4 0.0005021256 +5 0.0006264294 +6 0.0008385904 +7 0.001333501 +8 0.001633847 +9 0.002047101 +10 0.002920204 +11 0.003507881 +12 0.004233353 +13 0.005520671 +14 0.00635789 +15 0.007321725 +16 0.008913991 +17 0.009706809 +18 0.01049238 +19 0.01192819 +20 0.0117468 +21 0.01114372 +22 0.01103814 +23 0.007560736 +24 0.002750193 +25 -0.002215219 +26 -0.01397507 +27 -0.02867221 +28 -0.04489483 +29 -0.07441874 +30 -0.1091875 +31 -0.1478952 +32 -0.2159108 +33 -0.2917375 +34 -0.3754856 +35 -0.581954 +36 -0.938112 +37 -0.667104 +38 -0.3855819 +39 -0.2884841 +40 -0.1913863 +41 -0.09663292 +42 -0.06266 +43 -0.02868707 +44 -0.008514785 +45 -0.001543832 +46 0.005427122 +47 0.004763732 +48 0.003761207 +49 0.002758682 +50 0.0003397164 +51 -0.001458816 +52 -0.003257349 +53 -0.003799244 +54 -0.005989635 +55 -0.008180027 +56 -0.008367464 +57 -0.01168689 +58 -0.01500631 +59 -0.01481206 +Maximum potential change = 0.000799049 +Maximum charge distribution change = 0.001479558 + +Current early stop count is: 0 + +Starting outer iteration number: 645 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999687 +2 3.996773 +3 0 +4 4.000155 +5 3.996186 +6 0 +7 4.000741 +8 3.995301 +9 0 +10 4.002227 +11 3.993985 +12 0 +13 4.003051 +14 3.992276 +15 0 +16 4.004097 +17 3.990064 +18 0 +19 4.006255 +20 3.986708 +21 0 +22 4.009992 +23 3.980739 +24 0 +25 4.014202 +26 3.968501 +27 0 +28 4.018327 +29 3.937797 +30 0 +31 4.018585 +32 3.822832 +33 0 +34 4.006455 +35 3.029579 +36 0 +37 33.04839 +38 14.4405 +39 28.72048 +40 0 +41 14.11858 +42 28.59752 +43 0 +44 13.85019 +45 28.45694 +46 0 +47 13.78488 +48 28.41578 +49 0 +50 13.8032 +51 28.41888 +52 0 +53 13.81352 +54 28.41963 +55 0 +56 13.83009 +57 28.42994 +58 0 +59 13.83593 +60 28.44681 + +Charge difference profile (A^-1): +1 -0.0008383593 +2 0.002025208 +3 0 +4 -0.001298281 +5 0.00259844 +6 0 +7 -0.001892943 +8 0.003497901 +9 0 +10 -0.003370252 +11 0.004799603 +12 0 +13 -0.004202627 +14 0.006522863 +15 0 +16 -0.005239491 +17 0.008720906 +18 0 +19 -0.007406405 +20 0.01209013 +21 0 +22 -0.01113441 +23 0.01804553 +24 0 +25 -0.01535363 +26 0.03029772 +27 0 +28 -0.01946938 +29 0.06098747 +30 0 +31 -0.01973693 +32 0.1759669 +33 0 +34 -0.007598298 +35 0.9692063 +36 0 +37 -4.62582 +38 -0.6241943 +39 -0.2950886 +40 0 +41 -0.3082284 +42 -0.1749534 +43 0 +44 -0.03389147 +45 -0.03155376 +46 0 +47 0.02547076 +48 0.006793216 +49 0 +50 0.01310513 +51 0.006504935 +52 0 +53 -0.003172655 +54 0.002942837 +55 0 +56 -0.01378646 +57 -0.004547248 +58 0 +59 -0.02557856 +60 -0.02423981 + + +Inner cycle number 1: +Max det_pot = 0.005402627 + +Inner cycle number 2: +Max det_pot = 0.001091738 + +Inner cycle number 3: +Max det_pot = 0.0009870165 + +Inner cycle number 4: +Max det_pot = 0.0008919785 + +Inner cycle number 5: +Max det_pot = 0.0008057735 + +Inner cycle number 6: +Max det_pot = 0.0007276381 + +Inner cycle number 7: +Max det_pot = 0.0006568654 + +Inner cycle number 8: +Max det_pot = 0.0005928013 + +Inner cycle number 9: +Max det_pot = 0.0005348424 + +Inner cycle number 10: +Max det_pot = 0.0004824337 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001289127 +1 0.0002055765 +2 0.0001884638 +3 0.0002451998 +4 0.0005068157 +5 0.0006314306 +6 0.0008438994 +7 0.001339442 +8 0.001640267 +9 0.002053906 +10 0.002927682 +11 0.003515685 +12 0.004241129 +13 0.00552857 +14 0.006364975 +15 0.007327081 +16 0.008917388 +17 0.009706098 +18 0.01048566 +19 0.01191453 +20 0.01172216 +21 0.01110487 +22 0.01098321 +23 0.007483559 +24 0.002646245 +25 -0.002348373 +26 -0.01414513 +27 -0.02888394 +28 -0.04515008 +29 -0.07472469 +30 -0.1095471 +31 -0.1483079 +32 -0.216381 +33 -0.2922639 +34 -0.3760618 +35 -0.5825823 +36 -0.93883 +37 -0.6677061 +38 -0.3861416 +39 -0.2889319 +40 -0.1917221 +41 -0.09685758 +42 -0.06282173 +43 -0.02878587 +44 -0.008560377 +45 -0.001570304 +46 0.005419769 +47 0.004766494 +48 0.003766386 +49 0.002766278 +50 0.000344475 +51 -0.001455304 +52 -0.003255082 +53 -0.003801328 +54 -0.005993533 +55 -0.008185737 +56 -0.008376711 +57 -0.01169726 +58 -0.0150178 +59 -0.01482551 +Maximum potential change = 0.0007978992 +Maximum charge distribution change = 0.001488756 + +Current early stop count is: 0 + +Starting outer iteration number: 646 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999689 +2 3.99677 +3 0 +4 4.000158 +5 3.996182 +6 0 +7 4.000745 +8 3.995297 +9 0 +10 4.002232 +11 3.993983 +12 0 +13 4.003057 +14 3.992274 +15 0 +16 4.004106 +17 3.990063 +18 0 +19 4.006267 +20 3.986708 +21 0 +22 4.010006 +23 3.980739 +24 0 +25 4.014216 +26 3.968495 +27 0 +28 4.018336 +29 3.937776 +30 0 +31 4.018585 +32 3.822778 +33 0 +34 4.006444 +35 3.029462 +36 0 +37 33.04704 +38 14.43925 +39 28.72013 +40 0 +41 14.11852 +42 28.59759 +43 0 +44 13.85027 +45 28.45701 +46 0 +47 13.78489 +48 28.4158 +49 0 +50 13.80318 +51 28.41888 +52 0 +53 13.8135 +54 28.41962 +55 0 +56 13.83007 +57 28.42993 +58 0 +59 13.83591 +60 28.4468 + +Charge difference profile (A^-1): +1 -0.0008409309 +2 0.002028673 +3 0 +4 -0.001301137 +5 0.0026025 +6 0 +7 -0.001896403 +8 0.003502009 +9 0 +10 -0.003374809 +11 0.004802225 +12 0 +13 -0.004209058 +14 0.00652461 +15 0 +16 -0.00524855 +17 0.008722125 +18 0 +19 -0.007418503 +20 0.01209051 +21 0 +22 -0.01114887 +23 0.01804561 +24 0 +25 -0.01536793 +26 0.03030357 +27 0 +28 -0.01947906 +29 0.06100838 +30 0 +31 -0.01973706 +32 0.176021 +33 0 +34 -0.007586774 +35 0.9693232 +36 0 +37 -4.624472 +38 -0.6229485 +39 -0.2947403 +40 0 +41 -0.3081736 +42 -0.1750166 +43 0 +44 -0.03397129 +45 -0.0316215 +46 0 +47 0.025456 +48 0.006773191 +49 0 +50 0.01312261 +51 0.006509125 +52 0 +53 -0.003151602 +54 0.002950537 +55 0 +56 -0.0137709 +57 -0.00453981 +58 0 +59 -0.02556415 +60 -0.02423083 + + +Inner cycle number 1: +Max det_pot = 0.005398056 + +Inner cycle number 2: +Max det_pot = 0.001090176 + +Inner cycle number 3: +Max det_pot = 0.0009855977 + +Inner cycle number 4: +Max det_pot = 0.0008906912 + +Inner cycle number 5: +Max det_pot = 0.0008046062 + +Inner cycle number 6: +Max det_pot = 0.0007265805 + +Inner cycle number 7: +Max det_pot = 0.0006559077 + +Inner cycle number 8: +Max det_pot = 0.0005919347 + +Inner cycle number 9: +Max det_pot = 0.0005340586 + +Inner cycle number 10: +Max det_pot = 0.0004817251 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.000132882 +1 0.0002097084 +2 0.0001926666 +3 0.0002494939 +4 0.0005115164 +5 0.0006364325 +6 0.0008492076 +7 0.001345392 +8 0.001646682 +9 0.002060702 +10 0.002935157 +11 0.00352347 +12 0.004248876 +13 0.005536439 +14 0.006372007 +15 0.007332368 +16 0.008920711 +17 0.009705279 +18 0.01047881 +19 0.01190072 +20 0.01169735 +21 0.01106582 +22 0.01092807 +23 0.007406128 +24 0.002542057 +25 -0.002481784 +26 -0.01431545 +27 -0.02909584 +28 -0.04540552 +29 -0.0750308 +30 -0.1099066 +31 -0.1487205 +32 -0.2168512 +33 -0.2927899 +34 -0.3766375 +35 -0.5832097 +36 -0.939547 +37 -0.6683073 +38 -0.386701 +39 -0.2893794 +40 -0.1920579 +41 -0.09708238 +42 -0.06298359 +43 -0.02888481 +44 -0.008606079 +45 -0.00159686 +46 0.00541236 +47 0.004769228 +48 0.003771549 +49 0.002773869 +50 0.0003492392 +51 -0.001451784 +52 -0.003252807 +53 -0.003803403 +54 -0.005997421 +55 -0.008191439 +56 -0.00838595 +57 -0.01170761 +58 -0.01502928 +59 -0.01483895 +Maximum potential change = 0.0007967463 +Maximum charge distribution change = 0.001498031 + +Current early stop count is: 0 + +Starting outer iteration number: 647 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999692 +2 3.996767 +3 0 +4 4.000161 +5 3.996179 +6 0 +7 4.000748 +8 3.995293 +9 0 +10 4.002236 +11 3.993981 +12 0 +13 4.003064 +14 3.992273 +15 0 +16 4.004115 +17 3.990062 +18 0 +19 4.006279 +20 3.986709 +21 0 +22 4.01002 +23 3.98074 +24 0 +25 4.014231 +26 3.96849 +27 0 +28 4.018346 +29 3.937757 +30 0 +31 4.018586 +32 3.822725 +33 0 +34 4.006432 +35 3.029346 +36 0 +37 33.04569 +38 14.438 +39 28.71978 +40 0 +41 14.11846 +42 28.59765 +43 0 +44 13.85035 +45 28.45708 +46 0 +47 13.78491 +48 28.41582 +49 0 +50 13.80316 +51 28.41888 +52 0 +53 13.81348 +54 28.41961 +55 0 +56 13.83006 +57 28.42992 +58 0 +59 13.8359 +60 28.44679 + +Charge difference profile (A^-1): +1 -0.0008435073 +2 0.002031765 +3 0 +4 -0.001304 +5 0.00260604 +6 0 +7 -0.001899874 +8 0.003505473 +9 0 +10 -0.003379371 +11 0.004804281 +12 0 +13 -0.004215497 +14 0.006525711 +15 0 +16 -0.005257622 +17 0.00872249 +18 0 +19 -0.007430609 +20 0.01208991 +21 0 +22 -0.01116332 +23 0.01804481 +24 0 +25 -0.01538222 +26 0.03030838 +27 0 +28 -0.01948874 +29 0.06102798 +30 0 +31 -0.01973721 +32 0.1760737 +33 0 +34 -0.007575249 +35 0.9694385 +36 0 +37 -4.623115 +38 -0.6216983 +39 -0.2943902 +40 0 +41 -0.3081172 +42 -0.1750792 +43 0 +44 -0.03405089 +45 -0.03168917 +46 0 +47 0.02544121 +48 0.006753146 +49 0 +50 0.01314012 +51 0.006513323 +52 0 +53 -0.003130557 +54 0.002958229 +55 0 +56 -0.01375534 +57 -0.004532373 +58 0 +59 -0.02554974 +60 -0.02422186 + + +Inner cycle number 1: +Max det_pot = 0.005393576 + +Inner cycle number 2: +Max det_pot = 0.001088609 + +Inner cycle number 3: +Max det_pot = 0.0009841752 + +Inner cycle number 4: +Max det_pot = 0.0008894003 + +Inner cycle number 5: +Max det_pot = 0.0008034358 + +Inner cycle number 6: +Max det_pot = 0.00072552 + +Inner cycle number 7: +Max det_pot = 0.0006549475 + +Inner cycle number 8: +Max det_pot = 0.0005910658 + +Inner cycle number 9: +Max det_pot = 0.0005332727 + +Inner cycle number 10: +Max det_pot = 0.0004810147 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001368556 +1 0.0002138478 +2 0.0001968711 +3 0.0002537899 +4 0.0005162253 +5 0.0006414351 +6 0.0008545153 +7 0.001351347 +8 0.001653092 +9 0.002067488 +10 0.002942624 +11 0.003531234 +12 0.004256594 +13 0.005544277 +14 0.006378988 +15 0.007337587 +16 0.008923955 +17 0.009704353 +18 0.01047184 +19 0.01188676 +20 0.01167234 +21 0.01102656 +22 0.0108727 +23 0.007328445 +24 0.00243763 +25 -0.002615454 +26 -0.01448603 +27 -0.02930793 +28 -0.04566114 +29 -0.07533706 +30 -0.1102662 +31 -0.149133 +32 -0.2173212 +33 -0.2933154 +34 -0.3772125 +35 -0.5838365 +36 -0.9402629 +37 -0.6689075 +38 -0.3872601 +39 -0.2898268 +40 -0.1923936 +41 -0.09730732 +42 -0.06314559 +43 -0.02898387 +44 -0.008651891 +45 -0.001623499 +46 0.005404893 +47 0.004771935 +48 0.003776695 +49 0.002781455 +50 0.000354009 +51 -0.001448257 +52 -0.003250523 +53 -0.003805468 +54 -0.0060013 +55 -0.008197132 +56 -0.008395179 +57 -0.01171796 +58 -0.01504075 +59 -0.01485238 +Maximum potential change = 0.0007955903 +Maximum charge distribution change = 0.001507351 + +Current early stop count is: 0 + +Starting outer iteration number: 648 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999694 +2 3.996764 +3 0 +4 4.000164 +5 3.996176 +6 0 +7 4.000752 +8 3.99529 +9 0 +10 4.002241 +11 3.993979 +12 0 +13 4.00307 +14 3.992272 +15 0 +16 4.004124 +17 3.990063 +18 0 +19 4.006291 +20 3.98671 +21 0 +22 4.010035 +23 3.980742 +24 0 +25 4.014245 +26 3.968487 +27 0 +28 4.018356 +29 3.937739 +30 0 +31 4.018586 +32 3.822674 +33 0 +34 4.006421 +35 3.029233 +36 0 +37 33.04432 +38 14.43674 +39 28.71943 +40 0 +41 14.11841 +42 28.59771 +43 0 +44 13.85043 +45 28.45715 +46 0 +47 13.78492 +48 28.41584 +49 0 +50 13.80314 +51 28.41887 +52 0 +53 13.81346 +54 28.4196 +55 0 +56 13.83004 +57 28.42991 +58 0 +59 13.83588 +60 28.44678 + +Charge difference profile (A^-1): +1 -0.0008460903 +2 0.002034471 +3 0 +4 -0.001306873 +5 0.002609033 +6 0 +7 -0.001903358 +8 0.003508257 +9 0 +10 -0.003383942 +11 0.004805738 +12 0 +13 -0.004221947 +14 0.006526128 +15 0 +16 -0.005266709 +17 0.008721944 +18 0 +19 -0.007442727 +20 0.01208825 +21 0 +22 -0.01117777 +23 0.01804307 +24 0 +25 -0.01539651 +26 0.03031205 +27 0 +28 -0.01949843 +29 0.06104614 +30 0 +31 -0.01973739 +32 0.1761247 +33 0 +34 -0.007563726 +35 0.9695522 +36 0 +37 -4.62175 +38 -0.6204437 +39 -0.2940384 +40 0 +41 -0.3080594 +42 -0.1751412 +43 0 +44 -0.03413028 +45 -0.03175677 +46 0 +47 0.0254264 +48 0.006733079 +49 0 +50 0.01315765 +51 0.006517529 +52 0 +53 -0.003109521 +54 0.002965913 +55 0 +56 -0.01373978 +57 -0.00452494 +58 0 +59 -0.02553535 +60 -0.0242129 + + +Inner cycle number 1: +Max det_pot = 0.005389177 + +Inner cycle number 2: +Max det_pot = 0.001087039 + +Inner cycle number 3: +Max det_pot = 0.0009827489 + +Inner cycle number 4: +Max det_pot = 0.0008881061 + +Inner cycle number 5: +Max det_pot = 0.0008022623 + +Inner cycle number 6: +Max det_pot = 0.0007244568 + +Inner cycle number 7: +Max det_pot = 0.0006539848 + +Inner cycle number 8: +Max det_pot = 0.0005901946 + +Inner cycle number 9: +Max det_pot = 0.0005324848 + +Inner cycle number 10: +Max det_pot = 0.0004803024 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001408333 +1 0.000217993 +2 0.0002010775 +3 0.0002580878 +4 0.0005209402 +5 0.0006464388 +6 0.0008598225 +7 0.001357305 +8 0.001659498 +9 0.002074265 +10 0.002950082 +11 0.003538979 +12 0.004264282 +13 0.005552081 +14 0.006385918 +15 0.007342738 +16 0.008927116 +17 0.009703319 +18 0.01046473 +19 0.01187265 +20 0.01164716 +21 0.01098711 +22 0.0108171 +23 0.007250511 +24 0.002332961 +25 -0.002749387 +26 -0.01465688 +27 -0.02952021 +28 -0.04591695 +29 -0.07564347 +30 -0.1106258 +31 -0.1495455 +32 -0.2177911 +33 -0.2938405 +34 -0.377787 +35 -0.5844625 +36 -0.9409777 +37 -0.6695068 +38 -0.3878188 +39 -0.290274 +40 -0.1927293 +41 -0.09753239 +42 -0.06330773 +43 -0.02908306 +44 -0.008697813 +45 -0.001650221 +46 0.005397371 +47 0.004774615 +48 0.003781825 +49 0.002789036 +50 0.0003587845 +51 -0.001444723 +52 -0.00324823 +53 -0.003807524 +54 -0.00600517 +55 -0.008202816 +56 -0.008404399 +57 -0.0117283 +58 -0.0150522 +59 -0.0148658 +Maximum potential change = 0.0007944313 +Maximum charge distribution change = 0.001516629 + +Current early stop count is: 0 + +Starting outer iteration number: 649 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999697 +2 3.996762 +3 0 +4 4.000167 +5 3.996174 +6 0 +7 4.000755 +8 3.995289 +9 0 +10 4.002246 +11 3.993979 +12 0 +13 4.003077 +14 3.992273 +15 0 +16 4.004133 +17 3.990065 +18 0 +19 4.006303 +20 3.986714 +21 0 +22 4.010049 +23 3.980745 +24 0 +25 4.014259 +26 3.968485 +27 0 +28 4.018365 +29 3.937723 +30 0 +31 4.018586 +32 3.822625 +33 0 +34 4.006409 +35 3.029121 +36 0 +37 33.04295 +38 14.43549 +39 28.71907 +40 0 +41 14.11835 +42 28.59777 +43 0 +44 13.85051 +45 28.45721 +46 0 +47 13.78494 +48 28.41586 +49 0 +50 13.80313 +51 28.41887 +52 0 +53 13.81344 +54 28.4196 +55 0 +56 13.83003 +57 28.42991 +58 0 +59 13.83587 +60 28.44677 + +Charge difference profile (A^-1): +1 -0.0008486861 +2 0.002036631 +3 0 +4 -0.001309764 +5 0.002611252 +6 0 +7 -0.001906866 +8 0.003510074 +9 0 +10 -0.003388532 +11 0.004806341 +12 0 +13 -0.004228418 +14 0.006525572 +15 0 +16 -0.005275826 +17 0.008720105 +18 0 +19 -0.007454872 +20 0.01208508 +21 0 +22 -0.01119223 +23 0.01803996 +24 0 +25 -0.0154108 +26 0.03031407 +27 0 +28 -0.01950816 +29 0.0610622 +30 0 +31 -0.01973761 +32 0.1761732 +33 0 +34 -0.007552225 +35 0.9696636 +36 0 +37 -4.620377 +38 -0.6191849 +39 -0.2936849 +40 0 +41 -0.3080001 +42 -0.1752026 +43 0 +44 -0.03420947 +45 -0.03182429 +46 0 +47 0.02541156 +48 0.006712994 +49 0 +50 0.01317522 +51 0.006521754 +52 0 +53 -0.003088493 +54 0.002973585 +55 0 +56 -0.01372425 +57 -0.004517518 +58 0 +59 -0.02552098 +60 -0.02420396 + + +Inner cycle number 1: +Max det_pot = 0.005384855 + +Inner cycle number 2: +Max det_pot = 0.001085464 + +Inner cycle number 3: +Max det_pot = 0.0009813189 + +Inner cycle number 4: +Max det_pot = 0.0008868085 + +Inner cycle number 5: +Max det_pot = 0.0008010859 + +Inner cycle number 6: +Max det_pot = 0.0007233909 + +Inner cycle number 7: +Max det_pot = 0.0006530197 + +Inner cycle number 8: +Max det_pot = 0.0005893212 + +Inner cycle number 9: +Max det_pot = 0.0005316949 + +Inner cycle number 10: +Max det_pot = 0.0004795883 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001448151 +1 0.0002221421 +2 0.0002052858 +3 0.0002623876 +4 0.0005256582 +5 0.0006514433 +6 0.0008651289 +7 0.001363261 +8 0.0016659 +9 0.002081033 +10 0.002957528 +11 0.003546704 +12 0.004271941 +13 0.005559846 +14 0.006392795 +15 0.00734782 +16 0.008930191 +17 0.009702178 +18 0.01045749 +19 0.01185838 +20 0.0116218 +21 0.01094745 +22 0.01076126 +23 0.007172328 +24 0.002228048 +25 -0.002883587 +26 -0.01482797 +27 -0.02973269 +28 -0.04617296 +29 -0.07595001 +30 -0.1109854 +31 -0.149958 +32 -0.2182608 +33 -0.2943652 +34 -0.3783609 +35 -0.5850877 +36 -0.9416916 +37 -0.6701051 +38 -0.3883771 +39 -0.290721 +40 -0.1930649 +41 -0.0977576 +42 -0.06346999 +43 -0.02918238 +44 -0.008743845 +45 -0.001677027 +46 0.005389791 +47 0.004777267 +48 0.003786939 +49 0.002796612 +50 0.0003635655 +51 -0.001441182 +52 -0.003245929 +53 -0.00380957 +54 -0.006009031 +55 -0.008208492 +56 -0.00841361 +57 -0.01173863 +58 -0.01506365 +59 -0.0148792 +Maximum potential change = 0.0007932693 +Maximum charge distribution change = 0.001525712 + +Current early stop count is: 0 + +Starting outer iteration number: 650 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9997 +2 3.996761 +3 0 +4 4.00017 +5 3.996172 +6 0 +7 4.000759 +8 3.995288 +9 0 +10 4.00225 +11 3.993979 +12 0 +13 4.003083 +14 3.992275 +15 0 +16 4.004142 +17 3.990068 +18 0 +19 4.006315 +20 3.986719 +21 0 +22 4.010064 +23 3.98075 +24 0 +25 4.014273 +26 3.968485 +27 0 +28 4.018375 +29 3.93771 +30 0 +31 4.018586 +32 3.82258 +33 0 +34 4.006398 +35 3.029013 +36 0 +37 33.04157 +38 14.43422 +39 28.71872 +40 0 +41 14.11829 +42 28.59783 +43 0 +44 13.85059 +45 28.45728 +46 0 +47 13.78495 +48 28.41588 +49 0 +50 13.80311 +51 28.41886 +52 0 +53 13.81341 +54 28.41959 +55 0 +56 13.83001 +57 28.4299 +58 0 +59 13.83585 +60 28.44677 + +Charge difference profile (A^-1): +1 -0.0008513074 +2 0.002038017 +3 0 +4 -0.001312689 +5 0.002612381 +6 0 +7 -0.001910416 +8 0.003510526 +9 0 +10 -0.003393157 +11 0.004805738 +12 0 +13 -0.00423493 +14 0.006523643 +15 0 +16 -0.005284999 +17 0.008716438 +18 0 +19 -0.007467072 +20 0.01207976 +21 0 +22 -0.01120672 +23 0.01803492 +24 0 +25 -0.01542512 +26 0.03031371 +27 0 +28 -0.01951794 +29 0.06107528 +30 0 +31 -0.01973791 +32 0.1762183 +33 0 +34 -0.007540777 +35 0.9697718 +36 0 +37 -4.618996 +38 -0.617922 +39 -0.2933298 +40 0 +41 -0.3079393 +42 -0.1752634 +43 0 +44 -0.03428848 +45 -0.03189176 +46 0 +47 0.02539668 +48 0.006692898 +49 0 +50 0.01319288 +51 0.006526034 +52 0 +53 -0.003067445 +54 0.002981254 +55 0 +56 -0.0137087 +57 -0.004510088 +58 0 +59 -0.02550663 +60 -0.02419506 + + +Inner cycle number 1: +Max det_pot = 0.005380609 + +Inner cycle number 2: +Max det_pot = 0.001083886 + +Inner cycle number 3: +Max det_pot = 0.0009798855 + +Inner cycle number 4: +Max det_pot = 0.0008855079 + +Inner cycle number 5: +Max det_pot = 0.0007999066 + +Inner cycle number 6: +Max det_pot = 0.0007223224 + +Inner cycle number 7: +Max det_pot = 0.0006520523 + +Inner cycle number 8: +Max det_pot = 0.0005884458 + +Inner cycle number 9: +Max det_pot = 0.0005309032 + +Inner cycle number 10: +Max det_pot = 0.0004788726 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001488001 +1 0.0002262923 +2 0.0002094958 +3 0.0002666887 +4 0.0005303754 +5 0.0006564484 +6 0.0008704341 +7 0.001369212 +8 0.001672296 +9 0.00208779 +10 0.002964957 +11 0.003554409 +12 0.00427957 +13 0.005567567 +14 0.006399619 +15 0.007352832 +16 0.008933173 +17 0.009700929 +18 0.01045012 +19 0.01184395 +20 0.01159625 +21 0.01090759 +22 0.01070519 +23 0.007093895 +24 0.00212289 +25 -0.003018061 +26 -0.01499932 +27 -0.02994536 +28 -0.04642917 +29 -0.07625669 +30 -0.1113449 +31 -0.1503705 +32 -0.2187304 +33 -0.2948895 +34 -0.3789342 +35 -0.5857122 +36 -0.9424043 +37 -0.6707025 +38 -0.3889352 +39 -0.2911678 +40 -0.1934004 +41 -0.09798295 +42 -0.06363239 +43 -0.02928182 +44 -0.008789988 +45 -0.001703917 +46 0.005382155 +47 0.004779891 +48 0.003792037 +49 0.002804184 +50 0.0003683522 +51 -0.001437634 +52 -0.003243619 +53 -0.003811606 +54 -0.006012882 +55 -0.008214158 +56 -0.008422812 +57 -0.01174895 +58 -0.01507508 +59 -0.01489258 +Maximum potential change = 0.0007921046 +Maximum charge distribution change = 0.001534531 + +Current early stop count is: 0 + +Starting outer iteration number: 651 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999702 +2 3.996759 +3 0 +4 4.000173 +5 3.996171 +6 0 +7 4.000762 +8 3.995287 +9 0 +10 4.002255 +11 3.993979 +12 0 +13 4.00309 +14 3.992277 +15 0 +16 4.004151 +17 3.990072 +18 0 +19 4.006328 +20 3.986724 +21 0 +22 4.010078 +23 3.980754 +24 0 +25 4.014288 +26 3.968484 +27 0 +28 4.018385 +29 3.937696 +30 0 +31 4.018587 +32 3.822534 +33 0 +34 4.006386 +35 3.028904 +36 0 +37 33.04018 +38 14.43296 +39 28.71836 +40 0 +41 14.11822 +42 28.59789 +43 0 +44 13.85067 +45 28.45735 +46 0 +47 13.78497 +48 28.4159 +49 0 +50 13.80309 +51 28.41886 +52 0 +53 13.81339 +54 28.41958 +55 0 +56 13.82999 +57 28.42989 +58 0 +59 13.83584 +60 28.44676 + +Charge difference profile (A^-1): +1 -0.0008539372 +2 0.002039618 +3 0 +4 -0.001315621 +5 0.002613815 +6 0 +7 -0.001913971 +8 0.003511367 +9 0 +10 -0.003397789 +11 0.004805481 +12 0 +13 -0.004241445 +14 0.006522105 +15 0 +16 -0.005294167 +17 0.008713296 +18 0 +19 -0.007479258 +20 0.01207509 +21 0 +22 -0.01122119 +23 0.01803048 +24 0 +25 -0.01543941 +26 0.03031413 +27 0 +28 -0.01952768 +29 0.06108931 +30 0 +31 -0.01973816 +32 0.1762645 +33 0 +34 -0.007529279 +35 0.9698808 +36 0 +37 -4.617606 +38 -0.6166546 +39 -0.2929729 +40 0 +41 -0.3078771 +42 -0.1753236 +43 0 +44 -0.0343674 +45 -0.03195924 +46 0 +47 0.02538168 +48 0.00667278 +49 0 +50 0.01321063 +51 0.006530371 +52 0 +53 -0.003046306 +54 0.002988971 +55 0 +56 -0.01369292 +57 -0.004502535 +58 0 +59 -0.02549226 +60 -0.02418618 + + +Inner cycle number 1: +Max det_pot = 0.005376414 + +Inner cycle number 2: +Max det_pot = 0.001082303 + +Inner cycle number 3: +Max det_pot = 0.000978448 + +Inner cycle number 4: +Max det_pot = 0.0008842035 + +Inner cycle number 5: +Max det_pot = 0.000798724 + +Inner cycle number 6: +Max det_pot = 0.000721251 + +Inner cycle number 7: +Max det_pot = 0.0006510822 + +Inner cycle number 8: +Max det_pot = 0.0005875679 + +Inner cycle number 9: +Max det_pot = 0.0005301092 + +Inner cycle number 10: +Max det_pot = 0.0004781548 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001527885 +1 0.0002304448 +2 0.0002137076 +3 0.0002709912 +4 0.0005350934 +5 0.0006614539 +6 0.0008757379 +7 0.001375158 +8 0.001678687 +9 0.002094538 +10 0.00297237 +11 0.003562093 +12 0.004287168 +13 0.005575248 +14 0.006406391 +15 0.007357774 +16 0.008936065 +17 0.009699571 +18 0.01044262 +19 0.01182935 +20 0.01157051 +21 0.01086752 +22 0.01064888 +23 0.007015213 +24 0.002017484 +25 -0.003152805 +26 -0.01517092 +27 -0.03015824 +28 -0.04668557 +29 -0.07656351 +30 -0.1117045 +31 -0.150783 +32 -0.2191999 +33 -0.2954134 +34 -0.379507 +35 -0.586336 +36 -0.9431161 +37 -0.671299 +38 -0.3894929 +39 -0.2916144 +40 -0.1937359 +41 -0.09820843 +42 -0.06379491 +43 -0.0293814 +44 -0.00883624 +45 -0.001730889 +46 0.005374461 +47 0.004782487 +48 0.003797119 +49 0.00281175 +50 0.0003731445 +51 -0.001434078 +52 -0.003241301 +53 -0.003813633 +54 -0.006016724 +55 -0.008219815 +56 -0.008432004 +57 -0.01175925 +58 -0.0150865 +59 -0.01490596 +Maximum potential change = 0.0007909365 +Maximum charge distribution change = 0.001544433 + +Current early stop count is: 0 + +Starting outer iteration number: 652 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999705 +2 3.996755 +3 0 +4 4.000176 +5 3.996167 +6 0 +7 4.000766 +8 3.995283 +9 0 +10 4.002259 +11 3.993976 +12 0 +13 4.003096 +14 3.992274 +15 0 +16 4.00416 +17 3.99007 +18 0 +19 4.00634 +20 3.986722 +21 0 +22 4.010093 +23 3.980753 +24 0 +25 4.014302 +26 3.968477 +27 0 +28 4.018394 +29 3.937673 +30 0 +31 4.018586 +32 3.822478 +33 0 +34 4.006375 +35 3.028787 +36 0 +37 33.03878 +38 14.43168 +39 28.718 +40 0 +41 14.11816 +42 28.59795 +43 0 +44 13.85075 +45 28.45742 +46 0 +47 13.78498 +48 28.41592 +49 0 +50 13.80307 +51 28.41885 +52 0 +53 13.81337 +54 28.41957 +55 0 +56 13.82998 +57 28.42988 +58 0 +59 13.83583 +60 28.44675 + +Charge difference profile (A^-1): +1 -0.0008565052 +2 0.002043377 +3 0 +4 -0.001318464 +5 0.002618284 +6 0 +7 -0.001917415 +8 0.003516009 +9 0 +10 -0.003402328 +11 0.00480859 +12 0 +13 -0.004247852 +14 0.006524396 +15 0 +16 -0.005303173 +17 0.008715254 +18 0 +19 -0.007491256 +20 0.01207646 +21 0 +22 -0.01123549 +23 0.01803161 +24 0 +25 -0.01545348 +26 0.03032143 +27 0 +28 -0.0195371 +29 0.06111196 +30 0 +31 -0.01973806 +32 0.1763208 +33 0 +34 -0.007517486 +35 0.9699981 +36 0 +37 -4.616205 +38 -0.6153815 +39 -0.2926137 +40 0 +41 -0.3078133 +42 -0.1753832 +43 0 +44 -0.03444617 +45 -0.03202671 +46 0 +47 0.0253666 +48 0.006652597 +49 0 +50 0.01322815 +51 0.006534583 +52 0 +53 -0.003025147 +54 0.002996738 +55 0 +56 -0.0136769 +57 -0.00449485 +58 0 +59 -0.02547782 +60 -0.02417727 + + +Inner cycle number 1: +Max det_pot = 0.005372218 + +Inner cycle number 2: +Max det_pot = 0.001080714 + +Inner cycle number 3: +Max det_pot = 0.0009770051 + +Inner cycle number 4: +Max det_pot = 0.0008828943 + +Inner cycle number 5: +Max det_pot = 0.000797537 + +Inner cycle number 6: +Max det_pot = 0.0007201756 + +Inner cycle number 7: +Max det_pot = 0.0006501084 + +Inner cycle number 8: +Max det_pot = 0.0005866868 + +Inner cycle number 9: +Max det_pot = 0.0005293123 + +Inner cycle number 10: +Max det_pot = 0.0004774345 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001567818 +1 0.0002346075 +2 0.000217922 +3 0.0002752965 +4 0.0005398234 +5 0.000666461 +6 0.0008810423 +7 0.001381115 +8 0.001685074 +9 0.002101277 +10 0.002979781 +11 0.003569758 +12 0.004294739 +13 0.005582901 +14 0.006413111 +15 0.007362649 +16 0.008938884 +17 0.009698105 +18 0.01043498 +19 0.01181462 +20 0.0115446 +21 0.01082725 +22 0.01059235 +23 0.006936286 +24 0.001911835 +25 -0.003287791 +26 -0.01534277 +27 -0.03037131 +28 -0.04694214 +29 -0.07687046 +30 -0.1120641 +31 -0.1511954 +32 -0.2196691 +33 -0.2959369 +34 -0.3800792 +35 -0.586959 +36 -0.9438267 +37 -0.6718946 +38 -0.3900502 +39 -0.2920608 +40 -0.1940713 +41 -0.09843404 +42 -0.06395757 +43 -0.0294811 +44 -0.008882602 +45 -0.001757945 +46 0.005366711 +47 0.004785056 +48 0.003802184 +49 0.002819312 +50 0.0003779424 +51 -0.001430516 +52 -0.003238975 +53 -0.00381565 +54 -0.006020557 +55 -0.008225463 +56 -0.008441187 +57 -0.01176955 +58 -0.01509791 +59 -0.01491932 +Maximum potential change = 0.0007897641 +Maximum charge distribution change = 0.00155646 + +Current early stop count is: 0 + +Starting outer iteration number: 653 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999707 +2 3.996751 +3 0 +4 4.000178 +5 3.996161 +6 0 +7 4.000769 +8 3.995277 +9 0 +10 4.002264 +11 3.993972 +12 0 +13 4.003103 +14 3.992271 +15 0 +16 4.004169 +17 3.990067 +18 0 +19 4.006352 +20 3.98672 +21 0 +22 4.010107 +23 3.980751 +24 0 +25 4.014316 +26 3.968468 +27 0 +28 4.018404 +29 3.937648 +30 0 +31 4.018586 +32 3.822419 +33 0 +34 4.006363 +35 3.028668 +36 0 +37 33.03737 +38 14.43041 +39 28.71764 +40 0 +41 14.1181 +42 28.59801 +43 0 +44 13.85083 +45 28.45748 +46 0 +47 13.785 +48 28.41594 +49 0 +50 13.80306 +51 28.41885 +52 0 +53 13.81335 +54 28.41957 +55 0 +56 13.82996 +57 28.42988 +58 0 +59 13.83581 +60 28.44674 + +Charge difference profile (A^-1): +1 -0.0008590409 +2 0.002047603 +3 0 +4 -0.001321267 +5 0.002623403 +6 0 +7 -0.001920812 +8 0.003521462 +9 0 +10 -0.003406826 +11 0.004812417 +12 0 +13 -0.004254212 +14 0.006527502 +15 0 +16 -0.005312119 +17 0.0087183 +18 0 +19 -0.007503179 +20 0.01207912 +21 0 +22 -0.01124969 +23 0.01803393 +24 0 +25 -0.01546745 +26 0.03033021 +27 0 +28 -0.01954639 +29 0.06113649 +30 0 +31 -0.01973781 +32 0.1763793 +33 0 +34 -0.007505564 +35 0.970117 +36 0 +37 -4.614795 +38 -0.6141038 +39 -0.2922526 +40 0 +41 -0.307748 +42 -0.1754422 +43 0 +44 -0.03452465 +45 -0.03209406 +46 0 +47 0.02535154 +48 0.006632365 +49 0 +50 0.01324548 +51 0.006538676 +52 0 +53 -0.003004086 +54 0.003004473 +55 0 +56 -0.01366099 +57 -0.004487226 +58 0 +59 -0.02546338 +60 -0.02416834 + + +Inner cycle number 1: +Max det_pot = 0.005368033 + +Inner cycle number 2: +Max det_pot = 0.00107912 + +Inner cycle number 3: +Max det_pot = 0.0009755579 + +Inner cycle number 4: +Max det_pot = 0.0008815812 + +Inner cycle number 5: +Max det_pot = 0.0007963465 + +Inner cycle number 6: +Max det_pot = 0.000719097 + +Inner cycle number 7: +Max det_pot = 0.0006491319 + +Inner cycle number 8: +Max det_pot = 0.0005858031 + +Inner cycle number 9: +Max det_pot = 0.0005285131 + +Inner cycle number 10: +Max det_pot = 0.000476712 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001607806 +1 0.000238781 +2 0.0002221394 +3 0.0002796055 +4 0.0005445661 +5 0.0006714702 +6 0.0008863482 +7 0.001387083 +8 0.001691458 +9 0.002108009 +10 0.00298719 +11 0.003577403 +12 0.004302282 +13 0.005590529 +14 0.006419779 +15 0.007367458 +16 0.008941634 +17 0.009696534 +18 0.01042722 +19 0.01179974 +20 0.01151851 +21 0.01078678 +22 0.01053561 +23 0.006857114 +24 0.001805942 +25 -0.003423016 +26 -0.01551487 +27 -0.03058458 +28 -0.04719887 +29 -0.07717753 +30 -0.1124237 +31 -0.1516077 +32 -0.2201382 +33 -0.29646 +34 -0.3806508 +35 -0.5875813 +36 -0.9445364 +37 -0.6724892 +38 -0.3906072 +39 -0.2925069 +40 -0.1944067 +41 -0.09865978 +42 -0.06412036 +43 -0.02958093 +44 -0.008929074 +45 -0.001785085 +46 0.005358904 +47 0.004787597 +48 0.003807232 +49 0.002826868 +50 0.0003827457 +51 -0.001426947 +52 -0.003236639 +53 -0.003817658 +54 -0.00602438 +55 -0.008231102 +56 -0.008450361 +57 -0.01177984 +58 -0.01510931 +59 -0.01493267 +Maximum potential change = 0.0007885883 +Maximum charge distribution change = 0.00156661 + +Current early stop count is: 0 + +Starting outer iteration number: 654 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99971 +2 3.996747 +3 0 +4 4.000181 +5 3.996157 +6 0 +7 4.000773 +8 3.995273 +9 0 +10 4.002268 +11 3.99397 +12 0 +13 4.003109 +14 3.992269 +15 0 +16 4.004178 +17 3.990065 +18 0 +19 4.006363 +20 3.986719 +21 0 +22 4.010121 +23 3.98075 +24 0 +25 4.01433 +26 3.968462 +27 0 +28 4.018413 +29 3.937626 +30 0 +31 4.018586 +32 3.822364 +33 0 +34 4.006351 +35 3.028552 +36 0 +37 33.03595 +38 14.42912 +39 28.71728 +40 0 +41 14.11803 +42 28.59807 +43 0 +44 13.8509 +45 28.45755 +46 0 +47 13.78501 +48 28.41596 +49 0 +50 13.80304 +51 28.41885 +52 0 +53 13.81333 +54 28.41956 +55 0 +56 13.82995 +57 28.42987 +58 0 +59 13.8358 +60 28.44673 + +Charge difference profile (A^-1): +1 -0.0008615838 +2 0.002051203 +3 0 +4 -0.001324083 +5 0.002627636 +6 0 +7 -0.001924229 +8 0.003525806 +9 0 +10 -0.003411335 +11 0.004815264 +12 0 +13 -0.004260588 +14 0.006529491 +15 0 +16 -0.005321089 +17 0.008719863 +18 0 +19 -0.007515124 +20 0.01208004 +21 0 +22 -0.0112639 +23 0.01803467 +24 0 +25 -0.01548142 +26 0.03033706 +27 0 +28 -0.01955569 +29 0.06115859 +30 0 +31 -0.01973759 +32 0.176435 +33 0 +34 -0.007493641 +35 0.9702333 +36 0 +37 -4.613377 +38 -0.6128218 +39 -0.2918897 +40 0 +41 -0.3076813 +42 -0.1755006 +43 0 +44 -0.03460287 +45 -0.0321613 +46 0 +47 0.02533649 +48 0.006612109 +49 0 +50 0.01326279 +51 0.00654275 +52 0 +53 -0.002983081 +54 0.003012175 +55 0 +56 -0.0136452 +57 -0.004479668 +58 0 +59 -0.02544896 +60 -0.02415942 + + +Inner cycle number 1: +Max det_pot = 0.005363876 + +Inner cycle number 2: +Max det_pot = 0.001077523 + +Inner cycle number 3: +Max det_pot = 0.0009741072 + +Inner cycle number 4: +Max det_pot = 0.0008802649 + +Inner cycle number 5: +Max det_pot = 0.0007951531 + +Inner cycle number 6: +Max det_pot = 0.0007180158 + +Inner cycle number 7: +Max det_pot = 0.0006481529 + +Inner cycle number 8: +Max det_pot = 0.0005849173 + +Inner cycle number 9: +Max det_pot = 0.000527712 + +Inner cycle number 10: +Max det_pot = 0.0004759878 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001647852 +1 0.0002429624 +2 0.0002263601 +3 0.0002839181 +4 0.0005493174 +5 0.0006764816 +6 0.0008916554 +7 0.001393057 +8 0.001697838 +9 0.002114733 +10 0.002994593 +11 0.003585029 +12 0.004309797 +13 0.005598124 +14 0.006426397 +15 0.0073722 +16 0.008944306 +17 0.009694856 +18 0.01041933 +19 0.01178472 +20 0.01149224 +21 0.01074611 +22 0.01047865 +23 0.006777698 +24 0.001699806 +25 -0.003558489 +26 -0.01568721 +27 -0.03079804 +28 -0.04745576 +29 -0.07748472 +30 -0.1127834 +31 -0.15202 +32 -0.2206071 +33 -0.2969827 +34 -0.3812218 +35 -0.5882028 +36 -0.9452449 +37 -0.6730828 +38 -0.3911638 +39 -0.2929529 +40 -0.194742 +41 -0.09888566 +42 -0.06428327 +43 -0.02968088 +44 -0.008975656 +45 -0.001812308 +46 0.00535104 +47 0.00479011 +48 0.003812264 +49 0.002834419 +50 0.0003875544 +51 -0.001423371 +52 -0.003234296 +53 -0.003819656 +54 -0.006028194 +55 -0.008236732 +56 -0.008459526 +57 -0.01179011 +58 -0.0151207 +59 -0.014946 +Maximum potential change = 0.0007874095 +Maximum charge distribution change = 0.001575544 + +Current early stop count is: 0 + +Starting outer iteration number: 655 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999713 +2 3.996744 +3 0 +4 4.000184 +5 3.996154 +6 0 +7 4.000776 +8 3.995269 +9 0 +10 4.002273 +11 3.993968 +12 0 +13 4.003115 +14 3.992268 +15 0 +16 4.004187 +17 3.990065 +18 0 +19 4.006375 +20 3.986719 +21 0 +22 4.010135 +23 3.980751 +24 0 +25 4.014344 +26 3.968456 +27 0 +28 4.018422 +29 3.937606 +30 0 +31 4.018586 +32 3.82231 +33 0 +34 4.006339 +35 3.028437 +36 0 +37 33.03452 +38 14.42784 +39 28.71691 +40 0 +41 14.11796 +42 28.59813 +43 0 +44 13.85098 +45 28.45762 +46 0 +47 13.78503 +48 28.41598 +49 0 +50 13.80302 +51 28.41884 +52 0 +53 13.81331 +54 28.41955 +55 0 +56 13.82993 +57 28.42986 +58 0 +59 13.83578 +60 28.44672 + +Charge difference profile (A^-1): +1 -0.0008641369 +2 0.002054308 +3 0 +4 -0.001326913 +5 0.002631173 +6 0 +7 -0.001927665 +8 0.00352928 +9 0 +10 -0.003415858 +11 0.004817339 +12 0 +13 -0.00426698 +14 0.006530604 +15 0 +16 -0.005330083 +17 0.008720264 +18 0 +19 -0.007527087 +20 0.0120796 +21 0 +22 -0.01127811 +23 0.01803419 +24 0 +25 -0.01549537 +26 0.03034241 +27 0 +28 -0.019565 +29 0.0611788 +30 0 +31 -0.01973738 +32 0.1764884 +33 0 +34 -0.007481713 +35 0.9703475 +36 0 +37 -4.611951 +38 -0.6115358 +39 -0.2915252 +40 0 +41 -0.3076131 +42 -0.1755583 +43 0 +44 -0.03468087 +45 -0.03222846 +46 0 +47 0.02532141 +48 0.006591831 +49 0 +50 0.01328011 +51 0.006546826 +52 0 +53 -0.002962098 +54 0.003019859 +55 0 +56 -0.01362946 +57 -0.004472134 +58 0 +59 -0.02543457 +60 -0.0241505 + + +Inner cycle number 1: +Max det_pot = 0.005359747 + +Inner cycle number 2: +Max det_pot = 0.001075921 + +Inner cycle number 3: +Max det_pot = 0.0009726528 + +Inner cycle number 4: +Max det_pot = 0.0008789453 + +Inner cycle number 5: +Max det_pot = 0.0007939567 + +Inner cycle number 6: +Max det_pot = 0.0007169319 + +Inner cycle number 7: +Max det_pot = 0.0006471716 + +Inner cycle number 8: +Max det_pot = 0.0005840293 + +Inner cycle number 9: +Max det_pot = 0.0005269089 + +Inner cycle number 10: +Max det_pot = 0.0004752618 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001687951 +1 0.00024715 +2 0.000230584 +3 0.0002882342 +4 0.0005540747 +5 0.0006814954 +6 0.0008969638 +7 0.001399033 +8 0.001704215 +9 0.002121449 +10 0.003001986 +11 0.003592636 +12 0.004317285 +13 0.005605685 +14 0.006432963 +15 0.007376875 +16 0.008946896 +17 0.009693072 +18 0.01041132 +19 0.01176955 +20 0.01146578 +21 0.01070524 +22 0.01042146 +23 0.00669804 +24 0.001593425 +25 -0.003694214 +26 -0.01585979 +27 -0.03101171 +28 -0.04771283 +29 -0.07779203 +30 -0.113143 +31 -0.1524322 +32 -0.2210759 +33 -0.297505 +34 -0.3817923 +35 -0.5888235 +36 -0.9459524 +37 -0.6736755 +38 -0.3917201 +39 -0.2933987 +40 -0.1950772 +41 -0.09911167 +42 -0.06444632 +43 -0.02978097 +44 -0.009022347 +45 -0.001839614 +46 0.005343119 +47 0.004792595 +48 0.00381728 +49 0.002841965 +50 0.0003923685 +51 -0.001419788 +52 -0.003231944 +53 -0.003821645 +54 -0.006031998 +55 -0.008242352 +56 -0.008468681 +57 -0.01180038 +58 -0.01513207 +59 -0.01495933 +Maximum potential change = 0.0007862278 +Maximum charge distribution change = 0.00158461 + +Current early stop count is: 0 + +Starting outer iteration number: 656 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999715 +2 3.996741 +3 0 +4 4.000187 +5 3.996151 +6 0 +7 4.000779 +8 3.995266 +9 0 +10 4.002278 +11 3.993966 +12 0 +13 4.003122 +14 3.992267 +15 0 +16 4.004196 +17 3.990065 +18 0 +19 4.006387 +20 3.98672 +21 0 +22 4.010149 +23 3.980752 +24 0 +25 4.014358 +26 3.968452 +27 0 +28 4.018431 +29 3.937587 +30 0 +31 4.018586 +32 3.822258 +33 0 +34 4.006327 +35 3.028324 +36 0 +37 33.03309 +38 14.42655 +39 28.71655 +40 0 +41 14.11789 +42 28.59819 +43 0 +44 13.85106 +45 28.45768 +46 0 +47 13.78504 +48 28.416 +49 0 +50 13.803 +51 28.41884 +52 0 +53 13.81329 +54 28.41954 +55 0 +56 13.82991 +57 28.42985 +58 0 +59 13.83577 +60 28.44671 + +Charge difference profile (A^-1): +1 -0.0008666966 +2 0.002057129 +3 0 +4 -0.001329753 +5 0.002634312 +6 0 +7 -0.001931113 +8 0.00353226 +9 0 +10 -0.003420391 +11 0.004818976 +12 0 +13 -0.004273382 +14 0.006531218 +15 0 +16 -0.005339089 +17 0.008720008 +18 0 +19 -0.007539057 +20 0.0120784 +21 0 +22 -0.01129231 +23 0.01803302 +24 0 +25 -0.01550931 +26 0.03034694 +27 0 +28 -0.01957429 +29 0.06119796 +30 0 +31 -0.01973716 +32 0.1765407 +33 0 +34 -0.007469759 +35 0.9704605 +36 0 +37 -4.610517 +38 -0.6102455 +39 -0.291159 +40 0 +41 -0.3075435 +42 -0.1756155 +43 0 +44 -0.03475866 +45 -0.03229556 +46 0 +47 0.0253063 +48 0.006571527 +49 0 +50 0.01329743 +51 0.006550899 +52 0 +53 -0.002941127 +54 0.003027535 +55 0 +56 -0.01361373 +57 -0.004464605 +58 0 +59 -0.02542018 +60 -0.0241416 + + +Inner cycle number 1: +Max det_pot = 0.005355639 + +Inner cycle number 2: +Max det_pot = 0.001074315 + +Inner cycle number 3: +Max det_pot = 0.0009711947 + +Inner cycle number 4: +Max det_pot = 0.0008776223 + +Inner cycle number 5: +Max det_pot = 0.0007927573 + +Inner cycle number 6: +Max det_pot = 0.0007158452 + +Inner cycle number 7: +Max det_pot = 0.0006461878 + +Inner cycle number 8: +Max det_pot = 0.0005831391 + +Inner cycle number 9: +Max det_pot = 0.0005261038 + +Inner cycle number 10: +Max det_pot = 0.000474534 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001728105 +1 0.0002513427 +2 0.0002348113 +3 0.0002925538 +4 0.0005588366 +5 0.0006865113 +6 0.0009022735 +7 0.001405011 +8 0.001710588 +9 0.002128158 +10 0.003009368 +11 0.003600224 +12 0.004324744 +13 0.005613209 +14 0.006439478 +15 0.007381482 +16 0.008949402 +17 0.009691182 +18 0.01040317 +19 0.01175422 +20 0.01143915 +21 0.01066417 +22 0.01036405 +23 0.00661814 +24 0.0014868 +25 -0.003830193 +26 -0.01603261 +27 -0.03122557 +28 -0.04797007 +29 -0.07809946 +30 -0.1135027 +31 -0.1528443 +32 -0.2215444 +33 -0.2980268 +34 -0.3823621 +35 -0.5894435 +36 -0.9466588 +37 -0.6742673 +38 -0.3922761 +39 -0.2938442 +40 -0.1954124 +41 -0.09933781 +42 -0.06460949 +43 -0.02988117 +44 -0.009069148 +45 -0.001867004 +46 0.005335141 +47 0.004795052 +48 0.003822279 +49 0.002849505 +50 0.0003971881 +51 -0.001416198 +52 -0.003229583 +53 -0.003823624 +54 -0.006035794 +55 -0.008247963 +56 -0.008477827 +57 -0.01181063 +58 -0.01514344 +59 -0.01497263 +Maximum potential change = 0.0007850431 +Maximum charge distribution change = 0.001593891 + +Current early stop count is: 0 + +Starting outer iteration number: 657 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999718 +2 3.996739 +3 0 +4 4.00019 +5 3.996148 +6 0 +7 4.000783 +8 3.995264 +9 0 +10 4.002282 +11 3.993965 +12 0 +13 4.003128 +14 3.992267 +15 0 +16 4.004205 +17 3.990066 +18 0 +19 4.006399 +20 3.986722 +21 0 +22 4.010164 +23 3.980753 +24 0 +25 4.014372 +26 3.968448 +27 0 +28 4.018441 +29 3.937568 +30 0 +31 4.018585 +32 3.822206 +33 0 +34 4.006315 +35 3.028212 +36 0 +37 33.03164 +38 14.42525 +39 28.71618 +40 0 +41 14.11782 +42 28.59824 +43 0 +44 13.85114 +45 28.45775 +46 0 +47 13.78506 +48 28.41602 +49 0 +50 13.80299 +51 28.41883 +52 0 +53 13.81327 +54 28.41953 +55 0 +56 13.8299 +57 28.42985 +58 0 +59 13.83575 +60 28.4467 + +Charge difference profile (A^-1): +1 -0.0008692605 +2 0.002059782 +3 0 +4 -0.001332598 +5 0.002637216 +6 0 +7 -0.001934569 +8 0.003534948 +9 0 +10 -0.003424929 +11 0.004820354 +12 0 +13 -0.004279789 +14 0.006531539 +15 0 +16 -0.0053481 +17 0.008719368 +18 0 +19 -0.007551025 +20 0.01207675 +21 0 +22 -0.0113065 +23 0.01803147 +24 0 +25 -0.01552322 +26 0.030351 +27 0 +28 -0.01958356 +29 0.06121655 +30 0 +31 -0.0197369 +32 0.1765923 +33 0 +34 -0.007457768 +35 0.9705727 +36 0 +37 -4.609074 +38 -0.608951 +39 -0.290791 +40 0 +41 -0.3074724 +42 -0.1756721 +43 0 +44 -0.03483626 +45 -0.03236259 +46 0 +47 0.02529116 +48 0.006551196 +49 0 +50 0.01331474 +51 0.006554963 +52 0 +53 -0.002920166 +54 0.003035205 +55 0 +56 -0.013598 +57 -0.004457075 +58 0 +59 -0.02540581 +60 -0.02413271 + + +Inner cycle number 1: +Max det_pot = 0.005351551 + +Inner cycle number 2: +Max det_pot = 0.001072706 + +Inner cycle number 3: +Max det_pot = 0.0009697328 + +Inner cycle number 4: +Max det_pot = 0.000876296 + +Inner cycle number 5: +Max det_pot = 0.0007915548 + +Inner cycle number 6: +Max det_pot = 0.0007147558 + +Inner cycle number 7: +Max det_pot = 0.0006452014 + +Inner cycle number 8: +Max det_pot = 0.0005822466 + +Inner cycle number 9: +Max det_pot = 0.0005252966 + +Inner cycle number 10: +Max det_pot = 0.0004738044 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001768311 +1 0.00025554 +2 0.0002390421 +3 0.0002968768 +4 0.0005636023 +5 0.0006915296 +6 0.0009075843 +7 0.001410988 +8 0.001716957 +9 0.00213486 +10 0.003016738 +11 0.003607793 +12 0.004332176 +13 0.005620695 +14 0.006445941 +15 0.007386023 +16 0.008951824 +17 0.009689185 +18 0.01039489 +19 0.01173874 +20 0.01141234 +21 0.01062289 +22 0.01030642 +23 0.006537998 +24 0.00137993 +25 -0.003966426 +26 -0.01620567 +27 -0.03143964 +28 -0.0482275 +29 -0.07840701 +30 -0.1138624 +31 -0.1532564 +32 -0.2220128 +33 -0.2985483 +34 -0.3829314 +35 -0.5900627 +36 -0.9473642 +37 -0.674858 +38 -0.3928317 +39 -0.2942896 +40 -0.1957475 +41 -0.09956408 +42 -0.06477279 +43 -0.02998151 +44 -0.009116059 +45 -0.001894477 +46 0.005327106 +47 0.004797481 +48 0.003827261 +49 0.00285704 +50 0.0004020129 +51 -0.001412601 +52 -0.003227215 +53 -0.003825593 +54 -0.00603958 +55 -0.008253566 +56 -0.008486964 +57 -0.01182088 +58 -0.01515479 +59 -0.01498593 +Maximum potential change = 0.0007838554 +Maximum charge distribution change = 0.001603279 + +Current early stop count is: 0 + +Starting outer iteration number: 658 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99972 +2 3.996736 +3 0 +4 4.000193 +5 3.996145 +6 0 +7 4.000786 +8 3.995261 +9 0 +10 4.002287 +11 3.993963 +12 0 +13 4.003135 +14 3.992267 +15 0 +16 4.004214 +17 3.990066 +18 0 +19 4.006411 +20 3.986724 +21 0 +22 4.010178 +23 3.980755 +24 0 +25 4.014385 +26 3.968444 +27 0 +28 4.01845 +29 3.93755 +30 0 +31 4.018585 +32 3.822155 +33 0 +34 4.006303 +35 3.028101 +36 0 +37 33.03019 +38 14.42395 +39 28.71581 +40 0 +41 14.11775 +42 28.5983 +43 0 +44 13.85121 +45 28.45782 +46 0 +47 13.78507 +48 28.41604 +49 0 +50 13.80297 +51 28.41883 +52 0 +53 13.81325 +54 28.41953 +55 0 +56 13.82988 +57 28.42984 +58 0 +59 13.83574 +60 28.44669 + +Charge difference profile (A^-1): +1 -0.0008718271 +2 0.002062321 +3 0 +4 -0.001335447 +5 0.002639962 +6 0 +7 -0.00193803 +8 0.003537443 +9 0 +10 -0.00342947 +11 0.00482156 +12 0 +13 -0.0042862 +14 0.006531666 +15 0 +16 -0.005357114 +17 0.008718477 +18 0 +19 -0.007562987 +20 0.01207483 +21 0 +22 -0.01132066 +23 0.01802967 +24 0 +25 -0.0155371 +26 0.03035478 +27 0 +28 -0.01959278 +29 0.06123477 +30 0 +31 -0.01973661 +32 0.1766435 +33 0 +34 -0.007445733 +35 0.9706843 +36 0 +37 -4.607622 +38 -0.6076522 +39 -0.2904213 +40 0 +41 -0.3073998 +42 -0.175728 +43 0 +44 -0.03491365 +45 -0.03242955 +46 0 +47 0.02527598 +48 0.006530836 +49 0 +50 0.01333202 +51 0.006559014 +52 0 +53 -0.002899217 +54 0.00304287 +55 0 +56 -0.01358227 +57 -0.004449543 +58 0 +59 -0.02539144 +60 -0.02412383 + + +Inner cycle number 1: +Max det_pot = 0.005347479 + +Inner cycle number 2: +Max det_pot = 0.001071092 + +Inner cycle number 3: +Max det_pot = 0.0009682672 + +Inner cycle number 4: +Max det_pot = 0.0008749662 + +Inner cycle number 5: +Max det_pot = 0.0007903492 + +Inner cycle number 6: +Max det_pot = 0.0007136636 + +Inner cycle number 7: +Max det_pot = 0.0006442126 + +Inner cycle number 8: +Max det_pot = 0.0005813519 + +Inner cycle number 9: +Max det_pot = 0.0005244874 + +Inner cycle number 10: +Max det_pot = 0.0004730729 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001808567 +1 0.0002597415 +2 0.0002432762 +3 0.0003012033 +4 0.0005683711 +5 0.0006965501 +6 0.0009128961 +7 0.001416964 +8 0.001723323 +9 0.002141553 +10 0.003024095 +11 0.003615342 +12 0.004339579 +13 0.005628143 +14 0.006452352 +15 0.007390496 +16 0.008954159 +17 0.009687081 +18 0.01038649 +19 0.01172311 +20 0.01138535 +21 0.01058142 +22 0.01024855 +23 0.006457615 +24 0.001272815 +25 -0.004102914 +26 -0.01637897 +27 -0.03165391 +28 -0.04848509 +29 -0.07871467 +30 -0.1142221 +31 -0.1536685 +32 -0.2224809 +33 -0.2990694 +34 -0.3835002 +35 -0.5906812 +36 -0.9480684 +37 -0.6754479 +38 -0.3933869 +39 -0.2947347 +40 -0.1960825 +41 -0.09979048 +42 -0.06493622 +43 -0.03008197 +44 -0.009163079 +45 -0.001922033 +46 0.005319014 +47 0.004799883 +48 0.003832226 +49 0.00286457 +50 0.0004068432 +51 -0.001408997 +52 -0.003224837 +53 -0.003827553 +54 -0.006043356 +55 -0.008259159 +56 -0.008496091 +57 -0.01183111 +58 -0.01516613 +59 -0.01499921 +Maximum potential change = 0.0007826646 +Maximum charge distribution change = 0.001612706 + +Current early stop count is: 0 + +Starting outer iteration number: 659 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999723 +2 3.996734 +3 0 +4 4.000195 +5 3.996142 +6 0 +7 4.00079 +8 3.995259 +9 0 +10 4.002291 +11 3.993962 +12 0 +13 4.003141 +14 3.992267 +15 0 +16 4.004223 +17 3.990067 +18 0 +19 4.006423 +20 3.986726 +21 0 +22 4.010192 +23 3.980757 +24 0 +25 4.014399 +26 3.96844 +27 0 +28 4.018459 +29 3.937532 +30 0 +31 4.018585 +32 3.822104 +33 0 +34 4.006291 +35 3.027989 +36 0 +37 33.02873 +38 14.42265 +39 28.71544 +40 0 +41 14.11767 +42 28.59835 +43 0 +44 13.85129 +45 28.45789 +46 0 +47 13.78509 +48 28.41606 +49 0 +50 13.80295 +51 28.41883 +52 0 +53 13.81323 +54 28.41952 +55 0 +56 13.82987 +57 28.42983 +58 0 +59 13.83572 +60 28.44668 + +Charge difference profile (A^-1): +1 -0.0008743959 +2 0.002064774 +3 0 +4 -0.001338299 +5 0.002642591 +6 0 +7 -0.001941496 +8 0.003539795 +9 0 +10 -0.003434015 +11 0.004822639 +12 0 +13 -0.004292614 +14 0.006531649 +15 0 +16 -0.005366128 +17 0.008717402 +18 0 +19 -0.007574943 +20 0.0120727 +21 0 +22 -0.0113348 +23 0.0180277 +24 0 +25 -0.01555094 +26 0.03035836 +27 0 +28 -0.01960197 +29 0.06125275 +30 0 +31 -0.01973628 +32 0.1766944 +33 0 +34 -0.007433652 +35 0.9707954 +36 0 +37 -4.606162 +38 -0.6063492 +39 -0.2900499 +40 0 +41 -0.3073258 +42 -0.1757834 +43 0 +44 -0.03499084 +45 -0.03249645 +46 0 +47 0.02526076 +48 0.006510447 +49 0 +50 0.01334928 +51 0.00656305 +52 0 +53 -0.002878279 +54 0.00305053 +55 0 +56 -0.01356653 +57 -0.004442008 +58 0 +59 -0.02537708 +60 -0.02411495 + + +Inner cycle number 1: +Max det_pot = 0.005343421 + +Inner cycle number 2: +Max det_pot = 0.001069473 + +Inner cycle number 3: +Max det_pot = 0.0009667977 + +Inner cycle number 4: +Max det_pot = 0.000873633 + +Inner cycle number 5: +Max det_pot = 0.0007891406 + +Inner cycle number 6: +Max det_pot = 0.0007125687 + +Inner cycle number 7: +Max det_pot = 0.0006432212 + +Inner cycle number 8: +Max det_pot = 0.0005804548 + +Inner cycle number 9: +Max det_pot = 0.0005236762 + +Inner cycle number 10: +Max det_pot = 0.0004723396 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001848873 +1 0.0002639469 +2 0.0002475138 +3 0.0003055331 +4 0.0005731428 +5 0.0007015728 +6 0.0009182088 +7 0.00142294 +8 0.001729686 +9 0.002148238 +10 0.003031439 +11 0.003622872 +12 0.004346955 +13 0.005635551 +14 0.006458712 +15 0.007394901 +16 0.008956407 +17 0.009684871 +18 0.01037795 +19 0.01170732 +20 0.01135819 +21 0.01053974 +22 0.01019046 +23 0.006376992 +24 0.001165456 +25 -0.004239656 +26 -0.01655251 +27 -0.03186838 +28 -0.04874287 +29 -0.07902244 +30 -0.1145818 +31 -0.1540805 +32 -0.2229489 +33 -0.2995901 +34 -0.3840684 +35 -0.5912989 +36 -0.9487717 +37 -0.6760368 +38 -0.3939418 +39 -0.2951796 +40 -0.1964174 +41 -0.100017 +42 -0.06509978 +43 -0.03018255 +44 -0.009210209 +45 -0.001949672 +46 0.005310865 +47 0.004802256 +48 0.003837175 +49 0.002872094 +50 0.0004116787 +51 -0.001405387 +52 -0.003222452 +53 -0.003829504 +54 -0.006047123 +55 -0.008264743 +56 -0.00850521 +57 -0.01184133 +58 -0.01517746 +59 -0.01501248 +Maximum potential change = 0.0007814707 +Maximum charge distribution change = 0.001622139 + +Current early stop count is: 0 + +Starting outer iteration number: 660 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999725 +2 3.996731 +3 0 +4 4.000198 +5 3.99614 +6 0 +7 4.000793 +8 3.995257 +9 0 +10 4.002296 +11 3.993961 +12 0 +13 4.003147 +14 3.992267 +15 0 +16 4.004232 +17 3.990069 +18 0 +19 4.006435 +20 3.986728 +21 0 +22 4.010206 +23 3.980759 +24 0 +25 4.014413 +26 3.968437 +27 0 +28 4.018468 +29 3.937514 +30 0 +31 4.018584 +32 3.822054 +33 0 +34 4.006279 +35 3.027879 +36 0 +37 33.02726 +38 14.42134 +39 28.71507 +40 0 +41 14.1176 +42 28.59841 +43 0 +44 13.85137 +45 28.45795 +46 0 +47 13.7851 +48 28.41608 +49 0 +50 13.80293 +51 28.41882 +52 0 +53 13.8132 +54 28.41951 +55 0 +56 13.82985 +57 28.42982 +58 0 +59 13.83571 +60 28.44668 + +Charge difference profile (A^-1): +1 -0.0008769666 +2 0.002067156 +3 0 +4 -0.001341154 +5 0.002645124 +6 0 +7 -0.001944965 +8 0.003542031 +9 0 +10 -0.003438562 +11 0.004823613 +12 0 +13 -0.004299029 +14 0.006531514 +15 0 +16 -0.005375142 +17 0.008716179 +18 0 +19 -0.00758689 +20 0.01207041 +21 0 +22 -0.01134892 +23 0.0180256 +24 0 +25 -0.01556474 +26 0.03036179 +27 0 +28 -0.01961111 +29 0.06127053 +30 0 +31 -0.0197359 +32 0.176745 +33 0 +34 -0.007421522 +35 0.9709062 +36 0 +37 -4.604694 +38 -0.605042 +39 -0.2896767 +40 0 +41 -0.3072503 +42 -0.1758382 +43 0 +44 -0.03506782 +45 -0.03256329 +46 0 +47 0.02524551 +48 0.006490028 +49 0 +50 0.01336651 +51 0.006567068 +52 0 +53 -0.002857355 +54 0.003058184 +55 0 +56 -0.01355078 +57 -0.004434471 +58 0 +59 -0.02536273 +60 -0.02410609 + + +Inner cycle number 1: +Max det_pot = 0.005339374 + +Inner cycle number 2: +Max det_pot = 0.001067851 + +Inner cycle number 3: +Max det_pot = 0.0009653245 + +Inner cycle number 4: +Max det_pot = 0.0008722964 + +Inner cycle number 5: +Max det_pot = 0.0007879288 + +Inner cycle number 6: +Max det_pot = 0.0007114709 + +Inner cycle number 7: +Max det_pot = 0.0006422274 + +Inner cycle number 8: +Max det_pot = 0.0005795556 + +Inner cycle number 9: +Max det_pot = 0.0005228629 + +Inner cycle number 10: +Max det_pot = 0.0004716045 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001889227 +1 0.000268156 +2 0.0002517548 +3 0.0003098662 +4 0.000577917 +5 0.0007065975 +6 0.0009235224 +7 0.001428913 +8 0.001736044 +9 0.002154916 +10 0.00303877 +11 0.003630382 +12 0.004354302 +13 0.00564292 +14 0.006465019 +15 0.007399239 +16 0.008958568 +17 0.009682554 +18 0.01036929 +19 0.01169137 +20 0.01133084 +21 0.01049786 +22 0.01013214 +23 0.006296129 +24 0.001057852 +25 -0.004376651 +26 -0.01672628 +27 -0.03208305 +28 -0.04900082 +29 -0.07933032 +30 -0.1149415 +31 -0.1544924 +32 -0.2234167 +33 -0.3001105 +34 -0.384636 +35 -0.5919159 +36 -0.9494738 +37 -0.6766247 +38 -0.3944963 +39 -0.2956243 +40 -0.1967523 +41 -0.1002437 +42 -0.06526346 +43 -0.03028326 +44 -0.009257448 +45 -0.001977395 +46 0.005302659 +47 0.0048046 +48 0.003842107 +49 0.002879614 +50 0.0004165195 +51 -0.001401769 +52 -0.003220058 +53 -0.003831444 +54 -0.006050882 +55 -0.008270319 +56 -0.008514319 +57 -0.01185155 +58 -0.01518877 +59 -0.01502574 +Maximum potential change = 0.0007802738 +Maximum charge distribution change = 0.001631564 + +Current early stop count is: 0 + +Starting outer iteration number: 661 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999728 +2 3.996729 +3 0 +4 4.000201 +5 3.996137 +6 0 +7 4.000797 +8 3.995254 +9 0 +10 4.0023 +11 3.99396 +12 0 +13 4.003154 +14 3.992267 +15 0 +16 4.004241 +17 3.99007 +18 0 +19 4.006447 +20 3.986731 +21 0 +22 4.01022 +23 3.980761 +24 0 +25 4.014427 +26 3.968434 +27 0 +28 4.018477 +29 3.937497 +30 0 +31 4.018584 +32 3.822003 +33 0 +34 4.006266 +35 3.027768 +36 0 +37 33.02579 +38 14.42003 +39 28.71469 +40 0 +41 14.11752 +42 28.59846 +43 0 +44 13.85145 +45 28.45802 +46 0 +47 13.78512 +48 28.4161 +49 0 +50 13.80292 +51 28.41882 +52 0 +53 13.81318 +54 28.4195 +55 0 +56 13.82984 +57 28.42982 +58 0 +59 13.8357 +60 28.44667 + +Charge difference profile (A^-1): +1 -0.000879539 +2 0.002069477 +3 0 +4 -0.001344011 +5 0.002647573 +6 0 +7 -0.001948438 +8 0.003544165 +9 0 +10 -0.003443112 +11 0.004824496 +12 0 +13 -0.004305447 +14 0.006531278 +15 0 +16 -0.005384156 +17 0.008714827 +18 0 +19 -0.007598829 +20 0.01206798 +21 0 +22 -0.01136302 +23 0.01802338 +24 0 +25 -0.01557851 +26 0.03036509 +27 0 +28 -0.01962021 +29 0.06128816 +30 0 +31 -0.01973547 +32 0.1767955 +33 0 +34 -0.007409343 +35 0.9710166 +36 0 +37 -4.603217 +38 -0.6037306 +39 -0.2893017 +40 0 +41 -0.3071734 +42 -0.1758923 +43 0 +44 -0.0351446 +45 -0.03263005 +46 0 +47 0.02523023 +48 0.006469579 +49 0 +50 0.01338371 +51 0.006571068 +52 0 +53 -0.002836444 +54 0.003065833 +55 0 +56 -0.01353504 +57 -0.004426932 +58 0 +59 -0.02534838 +60 -0.02409723 + + +Inner cycle number 1: +Max det_pot = 0.005335336 + +Inner cycle number 2: +Max det_pot = 0.001066224 + +Inner cycle number 3: +Max det_pot = 0.0009638475 + +Inner cycle number 4: +Max det_pot = 0.0008709563 + +Inner cycle number 5: +Max det_pot = 0.000786714 + +Inner cycle number 6: +Max det_pot = 0.0007103704 + +Inner cycle number 7: +Max det_pot = 0.000641231 + +Inner cycle number 8: +Max det_pot = 0.000578654 + +Inner cycle number 9: +Max det_pot = 0.0005220476 + +Inner cycle number 10: +Max det_pot = 0.0004708675 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001929627 +1 0.0002723687 +2 0.0002559992 +3 0.0003142025 +4 0.0005826934 +5 0.0007116244 +6 0.0009288366 +7 0.001434885 +8 0.001742398 +9 0.002161585 +10 0.003046087 +11 0.003637872 +12 0.00436162 +13 0.005650249 +14 0.006471274 +15 0.007403508 +16 0.008960641 +17 0.009680129 +18 0.01036049 +19 0.01167526 +20 0.01130331 +21 0.01045578 +22 0.01007359 +23 0.006215026 +24 0.0009500029 +25 -0.0045139 +26 -0.01690029 +27 -0.03229792 +28 -0.04925894 +29 -0.07963832 +30 -0.1153013 +31 -0.1549043 +32 -0.2238843 +33 -0.3006304 +34 -0.385203 +35 -0.5925321 +36 -0.9501748 +37 -0.6772116 +38 -0.3950504 +39 -0.2960688 +40 -0.1970871 +41 -0.1004704 +42 -0.06542727 +43 -0.0303841 +44 -0.009304797 +45 -0.002005201 +46 0.005294396 +47 0.004806917 +48 0.003847022 +49 0.002887127 +50 0.0004213655 +51 -0.001398145 +52 -0.003217656 +53 -0.003833376 +54 -0.00605463 +55 -0.008275885 +56 -0.008523418 +57 -0.01186175 +58 -0.01520008 +59 -0.01503898 +Maximum potential change = 0.0007790739 +Maximum charge distribution change = 0.001640969 + +Current early stop count is: 0 + +Starting outer iteration number: 662 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99973 +2 3.996727 +3 0 +4 4.000204 +5 3.996135 +6 0 +7 4.0008 +8 3.995252 +9 0 +10 4.002305 +11 3.99396 +12 0 +13 4.00316 +14 3.992268 +15 0 +16 4.00425 +17 3.990072 +18 0 +19 4.006459 +20 3.986733 +21 0 +22 4.010234 +23 3.980764 +24 0 +25 4.014441 +26 3.96843 +27 0 +28 4.018486 +29 3.937479 +30 0 +31 4.018583 +32 3.821953 +33 0 +34 4.006254 +35 3.027658 +36 0 +37 33.0243 +38 14.41872 +39 28.71431 +40 0 +41 14.11744 +42 28.59852 +43 0 +44 13.85152 +45 28.45809 +46 0 +47 13.78513 +48 28.41612 +49 0 +50 13.8029 +51 28.41881 +52 0 +53 13.81316 +54 28.4195 +55 0 +56 13.82982 +57 28.42981 +58 0 +59 13.83568 +60 28.44666 + +Charge difference profile (A^-1): +1 -0.0008821129 +2 0.002071742 +3 0 +4 -0.001346871 +5 0.002649945 +6 0 +7 -0.001951913 +8 0.003546206 +9 0 +10 -0.003447664 +11 0.004825295 +12 0 +13 -0.004311866 +14 0.006530946 +15 0 +16 -0.005393168 +17 0.008713358 +18 0 +19 -0.007610758 +20 0.01206542 +21 0 +22 -0.01137709 +23 0.01802106 +24 0 +25 -0.01559224 +26 0.03036829 +27 0 +28 -0.01962926 +29 0.06130564 +30 0 +31 -0.019735 +32 0.1768459 +33 0 +34 -0.007397113 +35 0.9711266 +36 0 +37 -4.601732 +38 -0.6024151 +39 -0.288925 +40 0 +41 -0.307095 +42 -0.1759459 +43 0 +44 -0.03522117 +45 -0.03269675 +46 0 +47 0.02521491 +48 0.0064491 +49 0 +50 0.01340088 +51 0.006575049 +52 0 +53 -0.002815548 +54 0.003073475 +55 0 +56 -0.01351929 +57 -0.004419392 +58 0 +59 -0.02533404 +60 -0.02408837 + + +Inner cycle number 1: +Max det_pot = 0.005331305 + +Inner cycle number 2: +Max det_pot = 0.001064594 + +Inner cycle number 3: +Max det_pot = 0.0009623668 + +Inner cycle number 4: +Max det_pot = 0.000869613 + +Inner cycle number 5: +Max det_pot = 0.0007854962 + +Inner cycle number 6: +Max det_pot = 0.0007092671 + +Inner cycle number 7: +Max det_pot = 0.0006402322 + +Inner cycle number 8: +Max det_pot = 0.0005777503 + +Inner cycle number 9: +Max det_pot = 0.0005212303 + +Inner cycle number 10: +Max det_pot = 0.0004701552 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0001970072 +1 0.0002765847 +2 0.0002602471 +3 0.000318542 +4 0.0005874719 +5 0.0007166531 +6 0.0009341515 +7 0.001440854 +8 0.001748749 +9 0.002168246 +10 0.00305339 +11 0.003645342 +12 0.004368909 +13 0.005657538 +14 0.006477477 +15 0.007407709 +16 0.008962626 +17 0.009677598 +18 0.01035157 +19 0.011659 +20 0.01127561 +21 0.0104135 +22 0.01001482 +23 0.006133683 +24 0.0008419093 +25 -0.004651401 +26 -0.01707453 +27 -0.03251299 +28 -0.04951724 +29 -0.07994642 +30 -0.1156611 +31 -0.1553161 +32 -0.2243516 +33 -0.3011499 +34 -0.3857695 +35 -0.5931476 +36 -0.9508748 +37 -0.6777976 +38 -0.3956042 +39 -0.2965131 +40 -0.1974219 +41 -0.1006974 +42 -0.0655912 +43 -0.03048506 +44 -0.009352255 +45 -0.00203309 +46 0.005286076 +47 0.004809205 +48 0.00385192 +49 0.002894636 +50 0.0004262168 +51 -0.001394514 +52 -0.003215245 +53 -0.003835298 +54 -0.00605837 +55 -0.008281442 +56 -0.008532509 +57 -0.01187194 +58 -0.01521137 +59 -0.01505221 +Maximum potential change = 0.000777871 +Maximum charge distribution change = 0.001650349 + +Current early stop count is: 0 + +Starting outer iteration number: 663 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999733 +2 3.996725 +3 0 +4 4.000207 +5 3.996133 +6 0 +7 4.000804 +8 3.99525 +9 0 +10 4.002309 +11 3.993959 +12 0 +13 4.003167 +14 3.992268 +15 0 +16 4.004259 +17 3.990073 +18 0 +19 4.006471 +20 3.986736 +21 0 +22 4.010248 +23 3.980766 +24 0 +25 4.014454 +26 3.968427 +27 0 +28 4.018495 +29 3.937462 +30 0 +31 4.018583 +32 3.821903 +33 0 +34 4.006242 +35 3.027549 +36 0 +37 33.02281 +38 14.4174 +39 28.71394 +40 0 +41 14.11736 +42 28.59857 +43 0 +44 13.8516 +45 28.45815 +46 0 +47 13.78515 +48 28.41614 +49 0 +50 13.80288 +51 28.41881 +52 0 +53 13.81314 +54 28.41949 +55 0 +56 13.8298 +57 28.4298 +58 0 +59 13.83567 +60 28.44665 + +Charge difference profile (A^-1): +1 -0.0008846883 +2 0.00207395 +3 0 +4 -0.001349733 +5 0.002652241 +6 0 +7 -0.001955393 +8 0.003548154 +9 0 +10 -0.003452219 +11 0.00482601 +12 0 +13 -0.004318286 +14 0.00653052 +15 0 +16 -0.00540218 +17 0.00871177 +18 0 +19 -0.007622679 +20 0.01206274 +21 0 +22 -0.01139114 +23 0.01801864 +24 0 +25 -0.01560594 +26 0.03037136 +27 0 +28 -0.01963827 +29 0.06132297 +30 0 +31 -0.01973447 +32 0.1768961 +33 0 +34 -0.007384833 +35 0.9712363 +36 0 +37 -4.600238 +38 -0.6010954 +39 -0.2885466 +40 0 +41 -0.3070152 +42 -0.1759988 +43 0 +44 -0.03529754 +45 -0.03276338 +46 0 +47 0.02519956 +48 0.006428591 +49 0 +50 0.01341801 +51 0.00657901 +52 0 +53 -0.002794668 +54 0.003081111 +55 0 +56 -0.01350354 +57 -0.004411851 +58 0 +59 -0.0253197 +60 -0.02407953 + + +Inner cycle number 1: +Max det_pot = 0.005327281 + +Inner cycle number 2: +Max det_pot = 0.001062959 + +Inner cycle number 3: +Max det_pot = 0.0009608824 + +Inner cycle number 4: +Max det_pot = 0.0008682662 + +Inner cycle number 5: +Max det_pot = 0.0007842753 + +Inner cycle number 6: +Max det_pot = 0.0007081612 + +Inner cycle number 7: +Max det_pot = 0.0006392309 + +Inner cycle number 8: +Max det_pot = 0.0005768443 + +Inner cycle number 9: +Max det_pot = 0.000520411 + +Inner cycle number 10: +Max det_pot = 0.000469954 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002010561 +1 0.0002808039 +2 0.0002644982 +3 0.0003228845 +4 0.000592252 +5 0.0007216838 +6 0.0009394668 +7 0.001446821 +8 0.001755094 +9 0.002174899 +10 0.003060678 +11 0.003652792 +12 0.004376169 +13 0.005664786 +14 0.006483626 +15 0.007411841 +16 0.008964522 +17 0.009674958 +18 0.01034252 +19 0.01164258 +20 0.01124772 +21 0.01037102 +22 0.009955817 +23 0.006052102 +24 0.0007335711 +25 -0.004789155 +26 -0.01724901 +27 -0.03272826 +28 -0.04977571 +29 -0.08025463 +30 -0.1160209 +31 -0.1557278 +32 -0.2248188 +33 -0.301669 +34 -0.3863355 +35 -0.5937623 +36 -0.9515737 +37 -0.6783827 +38 -0.3961576 +39 -0.2969571 +40 -0.1977566 +41 -0.1009244 +42 -0.06575526 +43 -0.03058614 +44 -0.009399822 +45 -0.002061062 +46 0.005277699 +47 0.004811465 +48 0.003856802 +49 0.002902139 +50 0.0004310733 +51 -0.001390877 +52 -0.003212827 +53 -0.00383721 +54 -0.0060621 +55 -0.008286989 +56 -0.00854159 +57 -0.01188212 +58 -0.01522265 +59 -0.01506543 +Maximum potential change = 0.000776665 +Maximum charge distribution change = 0.001659696 + +Current early stop count is: 0 + +Starting outer iteration number: 664 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999736 +2 3.996723 +3 0 +4 4.00021 +5 3.99613 +6 0 +7 4.000807 +8 3.995249 +9 0 +10 4.002314 +11 3.993958 +12 0 +13 4.003173 +14 3.992269 +15 0 +16 4.004268 +17 3.990075 +18 0 +19 4.006483 +20 3.986739 +21 0 +22 4.010262 +23 3.980769 +24 0 +25 4.014468 +26 3.968424 +27 0 +28 4.018504 +29 3.937445 +30 0 +31 4.018582 +32 3.821853 +33 0 +34 4.00623 +35 3.027439 +36 0 +37 33.02131 +38 14.41607 +39 28.71356 +40 0 +41 14.11728 +42 28.59862 +43 0 +44 13.85167 +45 28.45822 +46 0 +47 13.78516 +48 28.41616 +49 0 +50 13.80287 +51 28.41881 +52 0 +53 13.81312 +54 28.41948 +55 0 +56 13.82979 +57 28.42979 +58 0 +59 13.83565 +60 28.44664 + +Charge difference profile (A^-1): +1 -0.0008872653 +2 0.002076096 +3 0 +4 -0.001352598 +5 0.002654449 +6 0 +7 -0.001958876 +8 0.003549993 +9 0 +10 -0.003456776 +11 0.004826627 +12 0 +13 -0.004324709 +14 0.006529985 +15 0 +16 -0.005411191 +17 0.008710043 +18 0 +19 -0.007634591 +20 0.0120599 +21 0 +22 -0.01140516 +23 0.01801608 +24 0 +25 -0.01561959 +26 0.03037428 +27 0 +28 -0.01964723 +29 0.06134011 +30 0 +31 -0.0197339 +32 0.176946 +33 0 +34 -0.007372504 +35 0.9713455 +36 0 +37 -4.598736 +38 -0.5997717 +39 -0.2881665 +40 0 +41 -0.306934 +42 -0.1760511 +43 0 +44 -0.03537369 +45 -0.03282995 +46 0 +47 0.02518417 +48 0.006408051 +49 0 +50 0.01343511 +51 0.00658295 +52 0 +53 -0.002773805 +54 0.00308874 +55 0 +56 -0.0134878 +57 -0.004404312 +58 0 +59 -0.02530537 +60 -0.02407069 + + +Inner cycle number 1: +Max det_pot = 0.005323263 + +Inner cycle number 2: +Max det_pot = 0.00106132 + +Inner cycle number 3: +Max det_pot = 0.0009593943 + +Inner cycle number 4: +Max det_pot = 0.0008669162 + +Inner cycle number 5: +Max det_pot = 0.0007830515 + +Inner cycle number 6: +Max det_pot = 0.0007070525 + +Inner cycle number 7: +Max det_pot = 0.0006382272 + +Inner cycle number 8: +Max det_pot = 0.0005759362 + +Inner cycle number 9: +Max det_pot = 0.0005195897 + +Inner cycle number 10: +Max det_pot = 0.0004697505 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002051092 +1 0.0002850261 +2 0.0002687527 +3 0.00032723 +4 0.0005970337 +5 0.0007267162 +6 0.0009447824 +7 0.001452785 +8 0.001761436 +9 0.002181543 +10 0.003067951 +11 0.003660221 +12 0.0043834 +13 0.005671993 +14 0.006489723 +15 0.007415904 +16 0.008966329 +17 0.009672211 +18 0.01033333 +19 0.01162601 +20 0.01121966 +21 0.01032833 +22 0.009896589 +23 0.005970282 +24 0.0006249886 +25 -0.00492716 +26 -0.01742372 +27 -0.03294374 +28 -0.05003435 +29 -0.08056294 +30 -0.1163807 +31 -0.1561395 +32 -0.2252857 +33 -0.3021878 +34 -0.3869009 +35 -0.5943763 +36 -0.9522715 +37 -0.6789667 +38 -0.3967107 +39 -0.2974009 +40 -0.1980911 +41 -0.1011515 +42 -0.06591945 +43 -0.03068735 +44 -0.009447499 +45 -0.002089117 +46 0.005269264 +47 0.004813696 +48 0.003861666 +49 0.002909636 +50 0.0004359349 +51 -0.001387232 +52 -0.0032104 +53 -0.003839113 +54 -0.006065821 +55 -0.008292528 +56 -0.008550662 +57 -0.01189229 +58 -0.01523392 +59 -0.01507863 +Maximum potential change = 0.0007754561 +Maximum charge distribution change = 0.001669 + +Current early stop count is: 0 + +Starting outer iteration number: 665 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999738 +2 3.99672 +3 0 +4 4.000213 +5 3.996128 +6 0 +7 4.000811 +8 3.995247 +9 0 +10 4.002318 +11 3.993958 +12 0 +13 4.00318 +14 3.992269 +15 0 +16 4.004277 +17 3.990077 +18 0 +19 4.006495 +20 3.986742 +21 0 +22 4.010276 +23 3.980772 +24 0 +25 4.014482 +26 3.968422 +27 0 +28 4.018513 +29 3.937428 +30 0 +31 4.018582 +32 3.821803 +33 0 +34 4.006217 +35 3.027331 +36 0 +37 33.0198 +38 14.41475 +39 28.71317 +40 0 +41 14.1172 +42 28.59867 +43 0 +44 13.85175 +45 28.45829 +46 0 +47 13.78518 +48 28.41618 +49 0 +50 13.80285 +51 28.4188 +52 0 +53 13.8131 +54 28.41947 +55 0 +56 13.82977 +57 28.42979 +58 0 +59 13.83564 +60 28.44663 + +Charge difference profile (A^-1): +1 -0.0008898445 +2 0.002078153 +3 0 +4 -0.001355466 +5 0.00265653 +6 0 +7 -0.001962364 +8 0.00355167 +9 0 +10 -0.003461337 +11 0.004827098 +12 0 +13 -0.004331136 +14 0.006529285 +15 0 +16 -0.005420205 +17 0.008708103 +18 0 +19 -0.007646497 +20 0.01205681 +21 0 +22 -0.01141917 +23 0.01801331 +24 0 +25 -0.01563321 +26 0.03037694 +27 0 +28 -0.01965615 +29 0.06135692 +30 0 +31 -0.01973329 +32 0.1769956 +33 0 +34 -0.007360129 +35 0.9714543 +36 0 +37 -4.597225 +38 -0.5984439 +39 -0.2877846 +40 0 +41 -0.3068513 +42 -0.1761029 +43 0 +44 -0.03544963 +45 -0.03289643 +46 0 +47 0.02516876 +48 0.006387482 +49 0 +50 0.01345217 +51 0.006586868 +52 0 +53 -0.002752962 +54 0.003096359 +55 0 +56 -0.01347206 +57 -0.004396778 +58 0 +59 -0.02529105 +60 -0.02406186 + + +Inner cycle number 1: +Max det_pot = 0.005319249 + +Inner cycle number 2: +Max det_pot = 0.001059677 + +Inner cycle number 3: +Max det_pot = 0.0009579025 + +Inner cycle number 4: +Max det_pot = 0.0008655629 + +Inner cycle number 5: +Max det_pot = 0.0007818247 + +Inner cycle number 6: +Max det_pot = 0.0007059411 + +Inner cycle number 7: +Max det_pot = 0.0006372211 + +Inner cycle number 8: +Max det_pot = 0.0005750258 + +Inner cycle number 9: +Max det_pot = 0.0005187665 + +Inner cycle number 10: +Max det_pot = 0.000469545 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002091663 +1 0.0002892512 +2 0.0002730105 +3 0.0003315784 +4 0.0006018165 +5 0.0007317502 +6 0.0009500982 +7 0.001458745 +8 0.001767773 +9 0.002188178 +10 0.00307521 +11 0.00366763 +12 0.004390602 +13 0.005679158 +14 0.006495767 +15 0.007419898 +16 0.008968046 +17 0.009669355 +18 0.01032401 +19 0.01160927 +20 0.01119141 +21 0.01028545 +22 0.009837133 +23 0.005888223 +24 0.0005161619 +25 -0.005065418 +26 -0.01759866 +27 -0.03315942 +28 -0.05029316 +29 -0.08087136 +30 -0.1167405 +31 -0.1565511 +32 -0.2257525 +33 -0.3027062 +34 -0.3874657 +35 -0.5949895 +36 -0.9529682 +37 -0.6795498 +38 -0.3972634 +39 -0.2978445 +40 -0.1984257 +41 -0.1013788 +42 -0.06608375 +43 -0.03078868 +44 -0.009495284 +45 -0.002117256 +46 0.005260773 +47 0.004815899 +48 0.003866513 +49 0.002917128 +50 0.0004408016 +51 -0.001383581 +52 -0.003207964 +53 -0.003841006 +54 -0.006069532 +55 -0.008298058 +56 -0.008559724 +57 -0.01190245 +58 -0.01524518 +59 -0.01509182 +Maximum potential change = 0.0007742443 +Maximum charge distribution change = 0.001678233 + +Current early stop count is: 0 + +Starting outer iteration number: 666 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999741 +2 3.996719 +3 0 +4 4.000215 +5 3.996127 +6 0 +7 4.000814 +8 3.995246 +9 0 +10 4.002323 +11 3.993958 +12 0 +13 4.003186 +14 3.99227 +15 0 +16 4.004286 +17 3.990079 +18 0 +19 4.006507 +20 3.986745 +21 0 +22 4.01029 +23 3.980775 +24 0 +25 4.014495 +26 3.96842 +27 0 +28 4.018522 +29 3.937412 +30 0 +31 4.018581 +32 3.821754 +33 0 +34 4.006205 +35 3.027223 +36 0 +37 33.01828 +38 14.41341 +39 28.71279 +40 0 +41 14.11711 +42 28.59872 +43 0 +44 13.85183 +45 28.45835 +46 0 +47 13.78519 +48 28.4162 +49 0 +50 13.80283 +51 28.4188 +52 0 +53 13.81308 +54 28.41947 +55 0 +56 13.82976 +57 28.42978 +58 0 +59 13.83562 +60 28.44662 + +Charge difference profile (A^-1): +1 -0.0008924283 +2 0.002080019 +3 0 +4 -0.001358342 +5 0.00265833 +6 0 +7 -0.001965863 +8 0.003552983 +9 0 +10 -0.003465907 +11 0.004827239 +12 0 +13 -0.00433757 +14 0.006528212 +15 0 +16 -0.005429228 +17 0.008705676 +18 0 +19 -0.007658407 +20 0.01205313 +21 0 +22 -0.01143316 +23 0.01801 +24 0 +25 -0.01564681 +26 0.0303789 +27 0 +28 -0.01966505 +29 0.0613729 +30 0 +31 -0.01973265 +32 0.1770441 +33 0 +34 -0.007347722 +35 0.971562 +36 0 +37 -4.595707 +38 -0.5971122 +39 -0.2874011 +40 0 +41 -0.3067672 +42 -0.176154 +43 0 +44 -0.03552535 +45 -0.03296285 +46 0 +47 0.02515332 +48 0.006366884 +49 0 +50 0.0134692 +51 0.006590766 +52 0 +53 -0.002732145 +54 0.003103965 +55 0 +56 -0.01345636 +57 -0.004389259 +58 0 +59 -0.02527674 +60 -0.02405304 + + +Inner cycle number 1: +Max det_pot = 0.005315242 + +Inner cycle number 2: +Max det_pot = 0.00105803 + +Inner cycle number 3: +Max det_pot = 0.0009564073 + +Inner cycle number 4: +Max det_pot = 0.0008642064 + +Inner cycle number 5: +Max det_pot = 0.000780595 + +Inner cycle number 6: +Max det_pot = 0.0007048272 + +Inner cycle number 7: +Max det_pot = 0.0006362127 + +Inner cycle number 8: +Max det_pot = 0.0005741134 + +Inner cycle number 9: +Max det_pot = 0.0005179414 + +Inner cycle number 10: +Max det_pot = 0.0004693378 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002132272 +1 0.0002934783 +2 0.0002772713 +3 0.0003359294 +4 0.0006065995 +5 0.0007367856 +6 0.0009554139 +7 0.001464701 +8 0.001774105 +9 0.002194804 +10 0.003082451 +11 0.003675017 +12 0.004397774 +13 0.005686281 +14 0.006501756 +15 0.007423822 +16 0.008969672 +17 0.009666391 +18 0.01031457 +19 0.01159237 +20 0.01116299 +21 0.01024236 +22 0.009777448 +23 0.005805926 +24 0.0004070907 +25 -0.005203929 +26 -0.01777384 +27 -0.03337529 +28 -0.05055215 +29 -0.08117989 +30 -0.1171004 +31 -0.1569627 +32 -0.226219 +33 -0.3032241 +34 -0.38803 +35 -0.595602 +36 -0.9536638 +37 -0.6801319 +38 -0.3978157 +39 -0.2982879 +40 -0.1987601 +41 -0.1016062 +42 -0.06624818 +43 -0.03089013 +44 -0.009543179 +45 -0.002145478 +46 0.005252224 +47 0.004818074 +48 0.003871344 +49 0.002924614 +50 0.0004456735 +51 -0.001379924 +52 -0.003205521 +53 -0.00384289 +54 -0.006073234 +55 -0.008303579 +56 -0.008568778 +57 -0.0119126 +58 -0.01525643 +59 -0.015105 +Maximum potential change = 0.0007730296 +Maximum charge distribution change = 0.001687296 + +Current early stop count is: 0 + +Starting outer iteration number: 667 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999743 +2 3.996717 +3 0 +4 4.000218 +5 3.996126 +6 0 +7 4.000818 +8 3.995246 +9 0 +10 4.002328 +11 3.993959 +12 0 +13 4.003192 +14 3.992273 +15 0 +16 4.004295 +17 3.990083 +18 0 +19 4.006519 +20 3.986751 +21 0 +22 4.010304 +23 3.98078 +24 0 +25 4.014509 +26 3.96842 +27 0 +28 4.018531 +29 3.937399 +30 0 +31 4.01858 +32 3.821709 +33 0 +34 4.006192 +35 3.027118 +36 0 +37 33.01675 +38 14.41208 +39 28.7124 +40 0 +41 14.11703 +42 28.59877 +43 0 +44 13.8519 +45 28.45842 +46 0 +47 13.78521 +48 28.41622 +49 0 +50 13.80282 +51 28.41879 +52 0 +53 13.81306 +54 28.41946 +55 0 +56 13.82974 +57 28.42977 +58 0 +59 13.83561 +60 28.44661 + +Charge difference profile (A^-1): +1 -0.0008950295 +2 0.002081274 +3 0 +4 -0.001361244 +5 0.002659226 +6 0 +7 -0.001969398 +8 0.003553109 +9 0 +10 -0.003470503 +11 0.004826309 +12 0 +13 -0.004344036 +14 0.00652593 +15 0 +16 -0.005438297 +17 0.008701646 +18 0 +19 -0.00767036 +20 0.01204747 +21 0 +22 -0.01144718 +23 0.01800485 +24 0 +25 -0.01566042 +26 0.03037849 +27 0 +28 -0.019674 +29 0.06138601 +30 0 +31 -0.01973207 +32 0.1770893 +33 0 +34 -0.007335343 +35 0.9716666 +36 0 +37 -4.594181 +38 -0.5957769 +39 -0.287016 +40 0 +41 -0.3066817 +42 -0.1762045 +43 0 +44 -0.03560085 +45 -0.03302918 +46 0 +47 0.02513785 +48 0.006346264 +49 0 +50 0.01348625 +51 0.006594671 +52 0 +53 -0.002711362 +54 0.003111544 +55 0 +56 -0.01344074 +57 -0.004381786 +58 0 +59 -0.02526246 +60 -0.02404422 + + +Inner cycle number 1: +Max det_pot = 0.005311255 + +Inner cycle number 2: +Max det_pot = 0.00105638 + +Inner cycle number 3: +Max det_pot = 0.0009549089 + +Inner cycle number 4: +Max det_pot = 0.0008628471 + +Inner cycle number 5: +Max det_pot = 0.0007793628 + +Inner cycle number 6: +Max det_pot = 0.000703711 + +Inner cycle number 7: +Max det_pot = 0.0006352021 + +Inner cycle number 8: +Max det_pot = 0.0005731991 + +Inner cycle number 9: +Max det_pot = 0.0005171145 + +Inner cycle number 10: +Max det_pot = 0.0004691297 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002172913 +1 0.0002977054 +2 0.0002815351 +3 0.0003402826 +4 0.0006113795 +5 0.0007418221 +6 0.0009607287 +7 0.001470648 +8 0.001780431 +9 0.002201421 +10 0.003089673 +11 0.003682384 +12 0.004404915 +13 0.005693356 +14 0.006507692 +15 0.007427676 +16 0.008971201 +17 0.009663318 +18 0.01030499 +19 0.01157531 +20 0.01113439 +21 0.01019907 +22 0.009717528 +23 0.005723391 +24 0.0002977743 +25 -0.0053427 +26 -0.01794925 +27 -0.03359137 +28 -0.05081132 +29 -0.08148852 +30 -0.1174603 +31 -0.1573742 +32 -0.2266853 +33 -0.3037417 +34 -0.3885937 +35 -0.5962137 +36 -0.9543583 +37 -0.680713 +38 -0.3983676 +39 -0.298731 +40 -0.1990944 +41 -0.1018338 +42 -0.06641274 +43 -0.03099171 +44 -0.009591183 +45 -0.002173782 +46 0.005243618 +47 0.00482022 +48 0.003876157 +49 0.002932094 +50 0.0004505504 +51 -0.001376259 +52 -0.003203069 +53 -0.003844765 +54 -0.006076927 +55 -0.00830909 +56 -0.008577822 +57 -0.01192274 +58 -0.01526767 +59 -0.01511816 +Maximum potential change = 0.0007718124 +Maximum charge distribution change = 0.001695785 + +Current early stop count is: 0 + +Starting outer iteration number: 668 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999746 +2 3.996716 +3 0 +4 4.000221 +5 3.996125 +6 0 +7 4.000821 +8 3.995245 +9 0 +10 4.002332 +11 3.99396 +12 0 +13 4.003199 +14 3.992275 +15 0 +16 4.004305 +17 3.990087 +18 0 +19 4.006531 +20 3.986757 +21 0 +22 4.010318 +23 3.980785 +24 0 +25 4.014522 +26 3.96842 +27 0 +28 4.01854 +29 3.937386 +30 0 +31 4.01858 +32 3.821664 +33 0 +34 4.00618 +35 3.027014 +36 0 +37 33.01522 +38 14.41074 +39 28.71202 +40 0 +41 14.11694 +42 28.59882 +43 0 +44 13.85198 +45 28.45848 +46 0 +47 13.78523 +48 28.41624 +49 0 +50 13.8028 +51 28.41879 +52 0 +53 13.81304 +54 28.41945 +55 0 +56 13.82973 +57 28.42976 +58 0 +59 13.8356 +60 28.44661 + +Charge difference profile (A^-1): +1 -0.0008976457 +2 0.002082514 +3 0 +4 -0.001364162 +5 0.00266011 +6 0 +7 -0.00197295 +8 0.00355323 +9 0 +10 -0.003475117 +11 0.004825375 +12 0 +13 -0.004350518 +14 0.006523643 +15 0 +16 -0.005447378 +17 0.008697615 +18 0 +19 -0.007682317 +20 0.01204184 +21 0 +22 -0.01146118 +23 0.01799974 +24 0 +25 -0.015674 +26 0.03037816 +27 0 +28 -0.01968291 +29 0.06139918 +30 0 +31 -0.01973145 +32 0.1771345 +33 0 +34 -0.007322928 +35 0.971771 +36 0 +37 -4.592646 +38 -0.5944377 +39 -0.2866293 +40 0 +41 -0.3065948 +42 -0.1762545 +43 0 +44 -0.03567626 +45 -0.03309552 +46 0 +47 0.02512227 +48 0.00632563 +49 0 +50 0.01350342 +51 0.006598667 +52 0 +53 -0.002690488 +54 0.003119144 +55 0 +56 -0.01342501 +57 -0.00437426 +58 0 +59 -0.02524821 +60 -0.02403546 + + +Inner cycle number 1: +Max det_pot = 0.005307275 + +Inner cycle number 2: +Max det_pot = 0.001054725 + +Inner cycle number 3: +Max det_pot = 0.0009534069 + +Inner cycle number 4: +Max det_pot = 0.0008614845 + +Inner cycle number 5: +Max det_pot = 0.0007781276 + +Inner cycle number 6: +Max det_pot = 0.0007025921 + +Inner cycle number 7: +Max det_pot = 0.0006341892 + +Inner cycle number 8: +Max det_pot = 0.0005722826 + +Inner cycle number 9: +Max det_pot = 0.0005162858 + +Inner cycle number 10: +Max det_pot = 0.0004689205 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002213582 +1 0.0003019329 +2 0.0002858015 +3 0.0003446376 +4 0.0006161572 +5 0.0007468593 +6 0.0009660423 +7 0.001476586 +8 0.001786752 +9 0.002208027 +10 0.003096875 +11 0.003689728 +12 0.004412025 +13 0.005700384 +14 0.006513573 +15 0.007431458 +16 0.008972633 +17 0.009660134 +18 0.01029527 +19 0.01155808 +20 0.0111056 +21 0.01015557 +22 0.009657375 +23 0.005640616 +24 0.0001882126 +25 -0.005481731 +26 -0.01812489 +27 -0.03380766 +28 -0.05107067 +29 -0.08179725 +30 -0.1178202 +31 -0.1577857 +32 -0.2271514 +33 -0.3042589 +34 -0.3891569 +35 -0.5968247 +36 -0.9550517 +37 -0.6812932 +38 -0.3989192 +39 -0.2991739 +40 -0.1994287 +41 -0.1020614 +42 -0.06657741 +43 -0.03109341 +44 -0.009639295 +45 -0.00220217 +46 0.005234955 +47 0.004822337 +48 0.003880953 +49 0.002939569 +50 0.0004554324 +51 -0.001372588 +52 -0.003200609 +53 -0.00384663 +54 -0.006080611 +55 -0.008314593 +56 -0.008586856 +57 -0.01193287 +58 -0.01527889 +59 -0.01513131 +Maximum potential change = 0.0007705923 +Maximum charge distribution change = 0.001704987 + +Current early stop count is: 0 + +Starting outer iteration number: 669 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999749 +2 3.996713 +3 0 +4 4.000224 +5 3.996121 +6 0 +7 4.000825 +8 3.995241 +9 0 +10 4.002337 +11 3.993957 +12 0 +13 4.003205 +14 3.992273 +15 0 +16 4.004313 +17 3.990086 +18 0 +19 4.006542 +20 3.986756 +21 0 +22 4.010332 +23 3.980784 +24 0 +25 4.014536 +26 3.968413 +27 0 +28 4.018549 +29 3.937363 +30 0 +31 4.018579 +32 3.821608 +33 0 +34 4.006167 +35 3.0269 +36 0 +37 33.01367 +38 14.40939 +39 28.71163 +40 0 +41 14.11685 +42 28.59887 +43 0 +44 13.85205 +45 28.45855 +46 0 +47 13.78524 +48 28.41627 +49 0 +50 13.80278 +51 28.41879 +52 0 +53 13.81302 +54 28.41944 +55 0 +56 13.82971 +57 28.42976 +58 0 +59 13.83558 +60 28.4466 + +Charge difference profile (A^-1): +1 -0.0009002038 +2 0.002085696 +3 0 +4 -0.001366997 +5 0.002663882 +6 0 +7 -0.00197639 +8 0.003557155 +9 0 +10 -0.003479645 +11 0.004827877 +12 0 +13 -0.004356897 +14 0.00652524 +15 0 +16 -0.005456295 +17 0.00869875 +18 0 +19 -0.007694081 +20 0.01204263 +21 0 +22 -0.011475 +23 0.01800067 +24 0 +25 -0.01568737 +26 0.03038569 +27 0 +28 -0.01969145 +29 0.06142183 +30 0 +31 -0.01973041 +32 0.1771911 +33 0 +34 -0.007310191 +35 0.9718849 +36 0 +37 -4.591101 +38 -0.5930934 +39 -0.2862404 +40 0 +41 -0.3065063 +42 -0.1763038 +43 0 +44 -0.03575145 +45 -0.0331618 +46 0 +47 0.02510665 +48 0.00630493 +49 0 +50 0.01352032 +51 0.006602508 +52 0 +53 -0.00266961 +54 0.003126794 +55 0 +56 -0.01340904 +57 -0.004366592 +58 0 +59 -0.02523388 +60 -0.02402667 + + +Inner cycle number 1: +Max det_pot = 0.005303248 + +Inner cycle number 2: +Max det_pot = 0.001053066 + +Inner cycle number 3: +Max det_pot = 0.0009518999 + +Inner cycle number 4: +Max det_pot = 0.0008601174 + +Inner cycle number 5: +Max det_pot = 0.0007768884 + +Inner cycle number 6: +Max det_pot = 0.0007014695 + +Inner cycle number 7: +Max det_pot = 0.000633173 + +Inner cycle number 8: +Max det_pot = 0.0005713632 + +Inner cycle number 9: +Max det_pot = 0.0005154543 + +Inner cycle number 10: +Max det_pot = 0.0004687075 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002254293 +1 0.0003061681 +2 0.0002900712 +3 0.0003489958 +4 0.0006209433 +5 0.0007518979 +6 0.0009713564 +7 0.001482531 +8 0.001793067 +9 0.002214625 +10 0.00310407 +11 0.003697051 +12 0.004419106 +13 0.00570738 +14 0.0065194 +15 0.007435171 +16 0.008973989 +17 0.009656842 +18 0.01028543 +19 0.01154071 +20 0.01107664 +21 0.01011187 +22 0.009597012 +23 0.005557605 +24 7.840914e-05 +25 -0.005620989 +26 -0.01830075 +27 -0.03402414 +28 -0.05133016 +29 -0.08210608 +30 -0.1181801 +31 -0.158197 +32 -0.2276173 +33 -0.3047757 +34 -0.3897195 +35 -0.5974349 +36 -0.955744 +37 -0.6818724 +38 -0.3994704 +39 -0.2996166 +40 -0.1997629 +41 -0.1022892 +42 -0.06674221 +43 -0.03119523 +44 -0.009687517 +45 -0.002230641 +46 0.005226234 +47 0.004824426 +48 0.003885732 +49 0.002947038 +50 0.0004603194 +51 -0.001368911 +52 -0.003198141 +53 -0.003848485 +54 -0.006084286 +55 -0.008320086 +56 -0.008595882 +57 -0.01194299 +58 -0.01529011 +59 -0.01514445 +Maximum potential change = 0.0007693682 +Maximum charge distribution change = 0.001716646 + +Current early stop count is: 0 + +Starting outer iteration number: 670 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999751 +2 3.99671 +3 0 +4 4.000227 +5 3.996118 +6 0 +7 4.000828 +8 3.995239 +9 0 +10 4.002341 +11 3.993956 +12 0 +13 4.003212 +14 3.992273 +15 0 +16 4.004322 +17 3.990087 +18 0 +19 4.006554 +20 3.986757 +21 0 +22 4.010346 +23 3.980785 +24 0 +25 4.014549 +26 3.968408 +27 0 +28 4.018557 +29 3.937343 +30 0 +31 4.018578 +32 3.821554 +33 0 +34 4.006155 +35 3.026789 +36 0 +37 33.01212 +38 14.40805 +39 28.71124 +40 0 +41 14.11676 +42 28.59892 +43 0 +44 13.85213 +45 28.45862 +46 0 +47 13.78526 +48 28.41629 +49 0 +50 13.80276 +51 28.41878 +52 0 +53 13.813 +54 28.41944 +55 0 +56 13.82969 +57 28.42975 +58 0 +59 13.83557 +60 28.44659 + +Charge difference profile (A^-1): +1 -0.0009027692 +2 0.002088286 +3 0 +4 -0.001369847 +5 0.002666772 +6 0 +7 -0.001979854 +8 0.00355992 +9 0 +10 -0.003484187 +11 0.00482933 +12 0 +13 -0.004363294 +14 0.006525652 +15 0 +16 -0.005465242 +17 0.008698315 +18 0 +19 -0.007705873 +20 0.01204148 +21 0 +22 -0.01148883 +23 0.0179998 +24 0 +25 -0.01570072 +26 0.03039087 +27 0 +28 -0.01970001 +29 0.06144166 +30 0 +31 -0.01972941 +32 0.1772443 +33 0 +34 -0.00729746 +35 0.9719957 +36 0 +37 -4.589549 +38 -0.5917454 +39 -0.2858499 +40 0 +41 -0.3064165 +42 -0.1763525 +43 0 +44 -0.03582634 +45 -0.03322796 +46 0 +47 0.02509106 +48 0.0062842 +49 0 +50 0.01353715 +51 0.006606294 +52 0 +53 -0.002648822 +54 0.003134403 +55 0 +56 -0.01339321 +57 -0.004358999 +58 0 +59 -0.02521957 +60 -0.02401788 + + +Inner cycle number 1: +Max det_pot = 0.005299222 + +Inner cycle number 2: +Max det_pot = 0.001051402 + +Inner cycle number 3: +Max det_pot = 0.0009503897 + +Inner cycle number 4: +Max det_pot = 0.0008587474 + +Inner cycle number 5: +Max det_pot = 0.0007756465 + +Inner cycle number 6: +Max det_pot = 0.0007003446 + +Inner cycle number 7: +Max det_pot = 0.0006321546 + +Inner cycle number 8: +Max det_pot = 0.0005704418 + +Inner cycle number 9: +Max det_pot = 0.0005146211 + +Inner cycle number 10: +Max det_pot = 0.0004684924 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002295042 +1 0.0003104078 +2 0.000294344 +3 0.0003533569 +4 0.0006257333 +5 0.000756938 +6 0.0009766706 +7 0.001488477 +8 0.001799378 +9 0.002221214 +10 0.003111254 +11 0.003704354 +12 0.004426157 +13 0.005714338 +14 0.006525173 +15 0.007438815 +16 0.00897526 +17 0.009653442 +18 0.01027546 +19 0.01152319 +20 0.0110475 +21 0.01006798 +22 0.00953643 +23 0.005474358 +24 -3.163612e-05 +25 -0.005760487 +26 -0.01847685 +27 -0.03424081 +28 -0.05158981 +29 -0.08241501 +30 -0.11854 +31 -0.1586083 +32 -0.2280829 +33 -0.3052921 +34 -0.3902815 +35 -0.5980444 +36 -0.9564352 +37 -0.6824506 +38 -0.4000212 +39 -0.3000591 +40 -0.200097 +41 -0.1025171 +42 -0.06690712 +43 -0.03129718 +44 -0.009735847 +45 -0.002259196 +46 0.005217456 +47 0.004826486 +48 0.003890494 +49 0.002954502 +50 0.0004652114 +51 -0.001365227 +52 -0.003195665 +53 -0.003850331 +54 -0.006087951 +55 -0.00832557 +56 -0.008604898 +57 -0.0119531 +58 -0.01530131 +59 -0.01515758 +Maximum potential change = 0.0007681415 +Maximum charge distribution change = 0.001725033 + +Current early stop count is: 0 + +Starting outer iteration number: 671 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999754 +2 3.996708 +3 0 +4 4.00023 +5 3.996116 +6 0 +7 4.000832 +8 3.995237 +9 0 +10 4.002346 +11 3.993955 +12 0 +13 4.003218 +14 3.992273 +15 0 +16 4.004331 +17 3.990088 +18 0 +19 4.006566 +20 3.98676 +21 0 +22 4.01036 +23 3.980787 +24 0 +25 4.014562 +26 3.968404 +27 0 +28 4.018566 +29 3.937325 +30 0 +31 4.018577 +32 3.821503 +33 0 +34 4.006142 +35 3.02668 +36 0 +37 33.01056 +38 14.4067 +39 28.71085 +40 0 +41 14.11667 +42 28.59897 +43 0 +44 13.8522 +45 28.45868 +46 0 +47 13.78527 +48 28.41631 +49 0 +50 13.80275 +51 28.41878 +52 0 +53 13.81298 +54 28.41943 +55 0 +56 13.82968 +57 28.42974 +58 0 +59 13.83555 +60 28.44658 + +Charge difference profile (A^-1): +1 -0.000905344 +2 0.00209049 +3 0 +4 -0.001372711 +5 0.00266909 +6 0 +7 -0.001983337 +8 0.003561934 +9 0 +10 -0.003488743 +11 0.004830105 +12 0 +13 -0.004369706 +14 0.006525298 +15 0 +16 -0.005474211 +17 0.008696869 +18 0 +19 -0.007717681 +20 0.01203909 +21 0 +22 -0.01150265 +23 0.01799777 +24 0 +25 -0.01571407 +26 0.03039457 +27 0 +28 -0.01970858 +29 0.06145969 +30 0 +31 -0.01972841 +32 0.1772953 +33 0 +34 -0.007284717 +35 0.9721045 +36 0 +37 -4.587988 +38 -0.5903939 +39 -0.2854578 +40 0 +41 -0.3063253 +42 -0.1764006 +43 0 +44 -0.03590102 +45 -0.03329403 +46 0 +47 0.02507544 +48 0.006263445 +49 0 +50 0.01355396 +51 0.006610073 +52 0 +53 -0.002628065 +54 0.003141992 +55 0 +56 -0.01337744 +57 -0.004351437 +58 0 +59 -0.02520527 +60 -0.02400909 + + +Inner cycle number 1: +Max det_pot = 0.005295197 + +Inner cycle number 2: +Max det_pot = 0.001049735 + +Inner cycle number 3: +Max det_pot = 0.0009488763 + +Inner cycle number 4: +Max det_pot = 0.0008573745 + +Inner cycle number 5: +Max det_pot = 0.0007744021 + +Inner cycle number 6: +Max det_pot = 0.0006992173 + +Inner cycle number 7: +Max det_pot = 0.0006311341 + +Inner cycle number 8: +Max det_pot = 0.0005695185 + +Inner cycle number 9: +Max det_pot = 0.0005137862 + +Inner cycle number 10: +Max det_pot = 0.0004682754 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002335829 +1 0.0003146508 +2 0.0002986199 +3 0.0003577207 +4 0.0006305252 +5 0.0007619794 +6 0.0009819845 +7 0.001494419 +8 0.001805684 +9 0.002227794 +10 0.003118422 +11 0.003711634 +12 0.004433178 +13 0.005721255 +14 0.006530891 +15 0.007442389 +16 0.008976442 +17 0.009649933 +18 0.01026535 +19 0.01150551 +20 0.01101818 +21 0.01002388 +22 0.009475625 +23 0.005390875 +24 -0.0001419231 +25 -0.005900229 +26 -0.01865318 +27 -0.03445769 +28 -0.05184962 +29 -0.08272404 +30 -0.1189 +31 -0.1590194 +32 -0.2285484 +33 -0.3058082 +34 -0.390843 +35 -0.598653 +36 -0.9571253 +37 -0.6830278 +38 -0.4005716 +39 -0.3005013 +40 -0.200431 +41 -0.1027451 +42 -0.06707216 +43 -0.03139925 +44 -0.009784287 +45 -0.002287833 +46 0.005208621 +47 0.004828517 +48 0.003895238 +49 0.00296196 +50 0.0004701083 +51 -0.001361536 +52 -0.00319318 +53 -0.003852168 +54 -0.006091606 +55 -0.008331045 +56 -0.008613905 +57 -0.0119632 +58 -0.0153125 +59 -0.01517069 +Maximum potential change = 0.0007669121 +Maximum charge distribution change = 0.001733635 + +Current early stop count is: 0 + +Starting outer iteration number: 672 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999756 +2 3.996706 +3 0 +4 4.000233 +5 3.996114 +6 0 +7 4.000835 +8 3.995235 +9 0 +10 4.00235 +11 3.993954 +12 0 +13 4.003224 +14 3.992274 +15 0 +16 4.00434 +17 3.99009 +18 0 +19 4.006578 +20 3.986762 +21 0 +22 4.010374 +23 3.98079 +24 0 +25 4.014576 +26 3.968401 +27 0 +28 4.018574 +29 3.937308 +30 0 +31 4.018576 +32 3.821453 +33 0 +34 4.006129 +35 3.026572 +36 0 +37 33.00899 +38 14.40534 +39 28.71045 +40 0 +41 14.11658 +42 28.59902 +43 0 +44 13.85228 +45 28.45875 +46 0 +47 13.78529 +48 28.41633 +49 0 +50 13.80273 +51 28.41877 +52 0 +53 13.81295 +54 28.41942 +55 0 +56 13.82966 +57 28.42973 +58 0 +59 13.83554 +60 28.44657 + +Charge difference profile (A^-1): +1 -0.0009079227 +2 0.002092548 +3 0 +4 -0.001375581 +5 0.002671194 +6 0 +7 -0.001986829 +8 0.00356367 +9 0 +10 -0.003493305 +11 0.004830628 +12 0 +13 -0.004376124 +14 0.006524659 +15 0 +16 -0.005483187 +17 0.008695049 +18 0 +19 -0.007729487 +20 0.01203625 +21 0 +22 -0.01151645 +23 0.01799533 +24 0 +25 -0.01572738 +26 0.03039774 +27 0 +28 -0.01971712 +29 0.06147709 +30 0 +31 -0.01972737 +32 0.1773456 +33 0 +34 -0.007271935 +35 0.9722124 +36 0 +37 -4.58642 +38 -0.5890386 +39 -0.2850641 +40 0 +41 -0.3062328 +42 -0.1764482 +43 0 +44 -0.03597548 +45 -0.03336004 +46 0 +47 0.02505979 +48 0.006242662 +49 0 +50 0.01357076 +51 0.00661384 +52 0 +53 -0.002607324 +54 0.00314957 +55 0 +56 -0.01336168 +57 -0.004343883 +58 0 +59 -0.02519099 +60 -0.02400031 + + +Inner cycle number 1: +Max det_pot = 0.005291171 + +Inner cycle number 2: +Max det_pot = 0.001048065 + +Inner cycle number 3: +Max det_pot = 0.0009473595 + +Inner cycle number 4: +Max det_pot = 0.0008559986 + +Inner cycle number 5: +Max det_pot = 0.0007731548 + +Inner cycle number 6: +Max det_pot = 0.0006980876 + +Inner cycle number 7: +Max det_pot = 0.0006301114 + +Inner cycle number 8: +Max det_pot = 0.0005685932 + +Inner cycle number 9: +Max det_pot = 0.0005129495 + +Inner cycle number 10: +Max det_pot = 0.0004680569 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002376652 +1 0.0003188967 +2 0.000302899 +3 0.0003620871 +4 0.0006353184 +5 0.0007670219 +6 0.0009872982 +7 0.001500359 +8 0.001811984 +9 0.002234364 +10 0.003125575 +11 0.003718893 +12 0.004440168 +13 0.00572813 +14 0.006536555 +15 0.007445892 +16 0.008977535 +17 0.009646314 +18 0.01025511 +19 0.01148768 +20 0.01098868 +21 0.009979582 +22 0.009414596 +23 0.005307155 +24 -0.0002524515 +25 -0.006040216 +26 -0.01882973 +27 -0.03467476 +28 -0.0521096 +29 -0.08303317 +30 -0.1192599 +31 -0.1594305 +32 -0.2290136 +33 -0.3063238 +34 -0.3914039 +35 -0.599261 +36 -0.9578143 +37 -0.683604 +38 -0.4011216 +39 -0.3009433 +40 -0.200765 +41 -0.1029732 +42 -0.06723732 +43 -0.03150143 +44 -0.009832834 +45 -0.002316553 +46 0.005199729 +47 0.004830519 +48 0.003899965 +49 0.002969411 +50 0.0004750101 +51 -0.001357839 +52 -0.003190688 +53 -0.003853995 +54 -0.006095253 +55 -0.008336511 +56 -0.008622902 +57 -0.01197329 +58 -0.01532368 +59 -0.01518379 +Maximum potential change = 0.0007656801 +Maximum charge distribution change = 0.001742493 + +Current early stop count is: 0 + +Starting outer iteration number: 673 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999759 +2 3.996704 +3 0 +4 4.000236 +5 3.996112 +6 0 +7 4.000839 +8 3.995233 +9 0 +10 4.002355 +11 3.993954 +12 0 +13 4.003231 +14 3.992275 +15 0 +16 4.004349 +17 3.990092 +18 0 +19 4.00659 +20 3.986765 +21 0 +22 4.010387 +23 3.980792 +24 0 +25 4.014589 +26 3.968398 +27 0 +28 4.018583 +29 3.937291 +30 0 +31 4.018575 +32 3.821403 +33 0 +34 4.006116 +35 3.026465 +36 0 +37 33.00741 +38 14.40398 +39 28.71006 +40 0 +41 14.11649 +42 28.59907 +43 0 +44 13.85235 +45 28.45881 +46 0 +47 13.7853 +48 28.41635 +49 0 +50 13.80271 +51 28.41877 +52 0 +53 13.81293 +54 28.41941 +55 0 +56 13.82965 +57 28.42973 +58 0 +59 13.83552 +60 28.44656 + +Charge difference profile (A^-1): +1 -0.0009105033 +2 0.002094541 +3 0 +4 -0.001378454 +5 0.002673204 +6 0 +7 -0.001990325 +8 0.003565284 +9 0 +10 -0.003497871 +11 0.004831041 +12 0 +13 -0.004382545 +14 0.006523896 +15 0 +16 -0.005492162 +17 0.008693069 +18 0 +19 -0.007741285 +20 0.01203322 +21 0 +22 -0.01153024 +23 0.01799274 +24 0 +25 -0.01574066 +26 0.03040072 +27 0 +28 -0.01972561 +29 0.06149424 +30 0 +31 -0.01972629 +32 0.1773956 +33 0 +34 -0.007259104 +35 0.9723199 +36 0 +37 -4.584844 +38 -0.5876796 +39 -0.2846687 +40 0 +41 -0.3061388 +42 -0.1764951 +43 0 +44 -0.03604973 +45 -0.03342597 +46 0 +47 0.02504411 +48 0.006221851 +49 0 +50 0.01358753 +51 0.00661759 +52 0 +53 -0.002586598 +54 0.00315714 +55 0 +56 -0.01334593 +57 -0.004336332 +58 0 +59 -0.02517672 +60 -0.02399154 + + +Inner cycle number 1: +Max det_pot = 0.005287143 + +Inner cycle number 2: +Max det_pot = 0.00104639 + +Inner cycle number 3: +Max det_pot = 0.0009458393 + +Inner cycle number 4: +Max det_pot = 0.0008546195 + +Inner cycle number 5: +Max det_pot = 0.0007719048 + +Inner cycle number 6: +Max det_pot = 0.0006969553 + +Inner cycle number 7: +Max det_pot = 0.0006290864 + +Inner cycle number 8: +Max det_pot = 0.0005676659 + +Inner cycle number 9: +Max det_pot = 0.0005121109 + +Inner cycle number 10: +Max det_pot = 0.0004678369 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002417509 +1 0.0003231453 +2 0.000307181 +3 0.0003664561 +4 0.0006401127 +5 0.0007720654 +6 0.0009926114 +7 0.001506295 +8 0.001818279 +9 0.002240924 +10 0.003132713 +11 0.003726131 +12 0.004447128 +13 0.005734963 +14 0.006542165 +15 0.007449325 +16 0.008978537 +17 0.009642586 +18 0.01024474 +19 0.01146968 +20 0.010959 +21 0.009935083 +22 0.009353343 +23 0.005223201 +24 -0.000363221 +25 -0.006180448 +26 -0.01900651 +27 -0.03489203 +28 -0.05236973 +29 -0.08334239 +30 -0.1196199 +31 -0.1598415 +32 -0.2294786 +33 -0.306839 +34 -0.3919643 +35 -0.5998681 +36 -0.9585022 +37 -0.6841792 +38 -0.4016713 +39 -0.301385 +40 -0.2010988 +41 -0.1032015 +42 -0.0674026 +43 -0.03160374 +44 -0.009881491 +45 -0.002345356 +46 0.005190779 +47 0.004832493 +48 0.003904675 +49 0.002976857 +50 0.0004799168 +51 -0.001354135 +52 -0.003188187 +53 -0.003855812 +54 -0.00609889 +55 -0.008341968 +56 -0.00863189 +57 -0.01198337 +58 -0.01533484 +59 -0.01519687 +Maximum potential change = 0.0007644453 +Maximum charge distribution change = 0.001751406 + +Current early stop count is: 0 + +Starting outer iteration number: 674 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999761 +2 3.996702 +3 0 +4 4.000238 +5 3.99611 +6 0 +7 4.000842 +8 3.995232 +9 0 +10 4.00236 +11 3.993953 +12 0 +13 4.003237 +14 3.992276 +15 0 +16 4.004358 +17 3.990094 +18 0 +19 4.006601 +20 3.986769 +21 0 +22 4.010401 +23 3.980795 +24 0 +25 4.014602 +26 3.968395 +27 0 +28 4.018591 +29 3.937274 +30 0 +31 4.018574 +32 3.821353 +33 0 +34 4.006103 +35 3.026358 +36 0 +37 33.00583 +38 14.40262 +39 28.70966 +40 0 +41 14.11639 +42 28.59911 +43 0 +44 13.85243 +45 28.45888 +46 0 +47 13.78532 +48 28.41637 +49 0 +50 13.8027 +51 28.41877 +52 0 +53 13.81291 +54 28.41941 +55 0 +56 13.82963 +57 28.42972 +58 0 +59 13.83551 +60 28.44655 + +Charge difference profile (A^-1): +1 -0.0009130848 +2 0.002096496 +3 0 +4 -0.001381329 +5 0.002675158 +6 0 +7 -0.001993823 +8 0.003566828 +9 0 +10 -0.003502437 +11 0.00483139 +12 0 +13 -0.004388966 +14 0.006523063 +15 0 +16 -0.005501135 +17 0.008691 +18 0 +19 -0.007753072 +20 0.01203009 +21 0 +22 -0.01154399 +23 0.01799006 +24 0 +25 -0.01575389 +26 0.0304036 +27 0 +28 -0.01973405 +29 0.06151127 +30 0 +31 -0.01972516 +32 0.1774454 +33 0 +34 -0.00724622 +35 0.972427 +36 0 +37 -4.58326 +38 -0.5863169 +39 -0.2842717 +40 0 +41 -0.3060434 +42 -0.1765414 +43 0 +44 -0.03612376 +45 -0.03349183 +46 0 +47 0.02502839 +48 0.006201011 +49 0 +50 0.01360426 +51 0.006621323 +52 0 +53 -0.002565887 +54 0.003164702 +55 0 +56 -0.01333018 +57 -0.004328782 +58 0 +59 -0.02516246 +60 -0.02398278 + + +Inner cycle number 1: +Max det_pot = 0.005283111 + +Inner cycle number 2: +Max det_pot = 0.001044712 + +Inner cycle number 3: +Max det_pot = 0.0009443157 + +Inner cycle number 4: +Max det_pot = 0.0008532375 + +Inner cycle number 5: +Max det_pot = 0.0007706521 + +Inner cycle number 6: +Max det_pot = 0.0006958205 + +Inner cycle number 7: +Max det_pot = 0.0006280592 + +Inner cycle number 8: +Max det_pot = 0.0005667365 + +Inner cycle number 9: +Max det_pot = 0.0005112705 + +Inner cycle number 10: +Max det_pot = 0.0004676155 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002458401 +1 0.0003273966 +2 0.0003114659 +3 0.0003708275 +4 0.000644908 +5 0.00077711 +6 0.0009979241 +7 0.001512227 +8 0.001824568 +9 0.002247475 +10 0.003139834 +11 0.003733346 +12 0.004454057 +13 0.005741753 +14 0.006547719 +15 0.007452687 +16 0.008979449 +17 0.009638749 +18 0.01023424 +19 0.01145153 +20 0.01092914 +21 0.009890383 +22 0.009291867 +23 0.005139011 +24 -0.0004742312 +25 -0.006320924 +26 -0.01918351 +27 -0.03510949 +28 -0.05263003 +29 -0.08365171 +30 -0.1199799 +31 -0.1602525 +32 -0.2299434 +33 -0.3073539 +34 -0.3925241 +35 -0.6004745 +36 -0.9591889 +37 -0.6847535 +38 -0.4022205 +39 -0.3018265 +40 -0.2014326 +41 -0.1034298 +42 -0.067568 +43 -0.03170617 +44 -0.009930256 +45 -0.002374242 +46 0.005181772 +47 0.004834437 +48 0.003909367 +49 0.002984297 +50 0.0004848284 +51 -0.001350425 +52 -0.003185678 +53 -0.003857621 +54 -0.006102518 +55 -0.008347415 +56 -0.008640869 +57 -0.01199343 +58 -0.015346 +59 -0.01520995 +Maximum potential change = 0.0007632077 +Maximum charge distribution change = 0.001760302 + +Current early stop count is: 0 + +Starting outer iteration number: 675 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999764 +2 3.9967 +3 0 +4 4.000241 +5 3.996108 +6 0 +7 4.000846 +8 3.99523 +9 0 +10 4.002364 +11 3.993953 +12 0 +13 4.003244 +14 3.992276 +15 0 +16 4.004367 +17 3.990096 +18 0 +19 4.006613 +20 3.986772 +21 0 +22 4.010415 +23 3.980798 +24 0 +25 4.014615 +26 3.968392 +27 0 +28 4.0186 +29 3.937257 +30 0 +31 4.018572 +32 3.821303 +33 0 +34 4.00609 +35 3.026251 +36 0 +37 33.00424 +38 14.40125 +39 28.70926 +40 0 +41 14.11629 +42 28.59916 +43 0 +44 13.8525 +45 28.45895 +46 0 +47 13.78533 +48 28.41639 +49 0 +50 13.80268 +51 28.41876 +52 0 +53 13.81289 +54 28.4194 +55 0 +56 13.82962 +57 28.42971 +58 0 +59 13.8355 +60 28.44654 + +Charge difference profile (A^-1): +1 -0.0009156671 +2 0.002098423 +3 0 +4 -0.001384206 +5 0.002677073 +6 0 +7 -0.001997324 +8 0.003568323 +9 0 +10 -0.003507006 +11 0.004831695 +12 0 +13 -0.004395387 +14 0.006522179 +15 0 +16 -0.005510105 +17 0.00868887 +18 0 +19 -0.007764848 +20 0.0120269 +21 0 +22 -0.01155772 +23 0.01798733 +24 0 +25 -0.01576709 +26 0.03040643 +27 0 +28 -0.01974244 +29 0.06152824 +30 0 +31 -0.01972397 +32 0.1774951 +33 0 +34 -0.007233283 +35 0.9725339 +36 0 +37 -4.581667 +38 -0.5849505 +39 -0.2838731 +40 0 +41 -0.3059466 +42 -0.1765871 +43 0 +44 -0.03619758 +45 -0.03355762 +46 0 +47 0.02501264 +48 0.006180141 +49 0 +50 0.01362096 +51 0.006625035 +52 0 +53 -0.002545193 +54 0.003172257 +55 0 +56 -0.01331444 +57 -0.004321233 +58 0 +59 -0.0251482 +60 -0.02397403 + + +Inner cycle number 1: +Max det_pot = 0.005279076 + +Inner cycle number 2: +Max det_pot = 0.00104303 + +Inner cycle number 3: +Max det_pot = 0.0009427887 + +Inner cycle number 4: +Max det_pot = 0.0008518523 + +Inner cycle number 5: +Max det_pot = 0.0007693966 + +Inner cycle number 6: +Max det_pot = 0.0006946833 + +Inner cycle number 7: +Max det_pot = 0.0006270297 + +Inner cycle number 8: +Max det_pot = 0.0005658052 + +Inner cycle number 9: +Max det_pot = 0.0005104283 + +Inner cycle number 10: +Max det_pot = 0.0004673926 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002499325 +1 0.0003316504 +2 0.0003157538 +3 0.0003752013 +4 0.0006497042 +5 0.0007821555 +6 0.001003236 +7 0.001518155 +8 0.001830852 +9 0.002254016 +10 0.00314694 +11 0.00374054 +12 0.004460955 +13 0.005748501 +14 0.006553219 +15 0.007455978 +16 0.008980271 +17 0.009634801 +18 0.01022361 +19 0.01143323 +20 0.0108991 +21 0.009845482 +22 0.009230167 +23 0.005054587 +24 -0.0005854817 +25 -0.006461644 +26 -0.01936074 +27 -0.03532715 +28 -0.05289049 +29 -0.08396112 +30 -0.1203399 +31 -0.1606633 +32 -0.2304079 +33 -0.3078684 +34 -0.3930834 +35 -0.6010801 +36 -0.9598746 +37 -0.6853268 +38 -0.4027694 +39 -0.3022678 +40 -0.2017662 +41 -0.1036583 +42 -0.06773351 +43 -0.03180873 +44 -0.00997913 +45 -0.002403211 +46 0.005172707 +47 0.004836353 +48 0.003914042 +49 0.002991731 +50 0.0004897447 +51 -0.001346708 +52 -0.003183161 +53 -0.00385942 +54 -0.006106137 +55 -0.008352854 +56 -0.008649839 +57 -0.01200349 +58 -0.01535714 +59 -0.01522301 +Maximum potential change = 0.0007619674 +Maximum charge distribution change = 0.00176916 + +Current early stop count is: 0 + +Starting outer iteration number: 676 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999767 +2 3.996698 +3 0 +4 4.000244 +5 3.996106 +6 0 +7 4.000849 +8 3.995229 +9 0 +10 4.002369 +11 3.993953 +12 0 +13 4.00325 +14 3.992277 +15 0 +16 4.004376 +17 3.990098 +18 0 +19 4.006625 +20 3.986775 +21 0 +22 4.010429 +23 3.9808 +24 0 +25 4.014629 +26 3.968389 +27 0 +28 4.018608 +29 3.93724 +30 0 +31 4.018571 +32 3.821254 +33 0 +34 4.006077 +35 3.026144 +36 0 +37 33.00264 +38 14.39988 +39 28.70886 +40 0 +41 14.1162 +42 28.5992 +43 0 +44 13.85257 +45 28.45901 +46 0 +47 13.78535 +48 28.41641 +49 0 +50 13.80266 +51 28.41876 +52 0 +53 13.81287 +54 28.41939 +55 0 +56 13.8296 +57 28.4297 +58 0 +59 13.83548 +60 28.44654 + +Charge difference profile (A^-1): +1 -0.0009182497 +2 0.002100325 +3 0 +4 -0.001387084 +5 0.002678954 +6 0 +7 -0.002000827 +8 0.003569776 +9 0 +10 -0.003511575 +11 0.004831962 +12 0 +13 -0.004401808 +14 0.006521253 +15 0 +16 -0.005519072 +17 0.008686688 +18 0 +19 -0.007776611 +20 0.01202366 +21 0 +22 -0.01157143 +23 0.01798458 +24 0 +25 -0.01578024 +26 0.03040923 +27 0 +28 -0.01975077 +29 0.06154516 +30 0 +31 -0.01972273 +32 0.1775448 +33 0 +34 -0.007220293 +35 0.9726406 +36 0 +37 -4.580067 +38 -0.5835805 +39 -0.2834728 +40 0 +41 -0.3058485 +42 -0.1766322 +43 0 +44 -0.03627119 +45 -0.03362334 +46 0 +47 0.02499686 +48 0.006159242 +49 0 +50 0.01363763 +51 0.006628728 +52 0 +53 -0.002524514 +54 0.003179804 +55 0 +56 -0.0132987 +57 -0.004313683 +58 0 +59 -0.02513396 +60 -0.02396529 + + +Inner cycle number 1: +Max det_pot = 0.005275036 + +Inner cycle number 2: +Max det_pot = 0.001041344 + +Inner cycle number 3: +Max det_pot = 0.0009412584 + +Inner cycle number 4: +Max det_pot = 0.0008504642 + +Inner cycle number 5: +Max det_pot = 0.0007681383 + +Inner cycle number 6: +Max det_pot = 0.0006935436 + +Inner cycle number 7: +Max det_pot = 0.0006259981 + +Inner cycle number 8: +Max det_pot = 0.0005648718 + +Inner cycle number 9: +Max det_pot = 0.0005095843 + +Inner cycle number 10: +Max det_pot = 0.0004671684 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002540281 +1 0.0003359067 +2 0.0003200445 +3 0.0003795774 +4 0.0006545012 +5 0.0007872017 +6 0.001008547 +7 0.00152408 +8 0.00183713 +9 0.002260548 +10 0.00315403 +11 0.003747711 +12 0.004467821 +13 0.005755205 +14 0.006558663 +15 0.007459198 +16 0.008981002 +17 0.009630744 +18 0.01021285 +19 0.01141476 +20 0.01086888 +21 0.00980038 +22 0.009168244 +23 0.004969928 +24 -0.0006969721 +25 -0.006602606 +26 -0.01953819 +27 -0.03554501 +28 -0.0531511 +29 -0.08427063 +30 -0.1206999 +31 -0.1610741 +32 -0.2308722 +33 -0.3083824 +34 -0.3936421 +35 -0.601685 +36 -0.9605591 +37 -0.685899 +38 -0.4033179 +39 -0.3027089 +40 -0.2020998 +41 -0.1038869 +42 -0.06789915 +43 -0.0319114 +44 -0.01002811 +45 -0.002432263 +46 0.005163585 +47 0.00483824 +48 0.003918699 +49 0.002999159 +50 0.0004946659 +51 -0.001342985 +52 -0.003180636 +53 -0.003861209 +54 -0.006109746 +55 -0.008358283 +56 -0.008658799 +57 -0.01201354 +58 -0.01536827 +59 -0.01523606 +Maximum potential change = 0.0007607245 +Maximum charge distribution change = 0.001777969 + +Current early stop count is: 0 + +Starting outer iteration number: 677 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999769 +2 3.996696 +3 0 +4 4.000247 +5 3.996104 +6 0 +7 4.000853 +8 3.995227 +9 0 +10 4.002373 +11 3.993953 +12 0 +13 4.003257 +14 3.992278 +15 0 +16 4.004385 +17 3.9901 +18 0 +19 4.006637 +20 3.986778 +21 0 +22 4.010442 +23 3.980803 +24 0 +25 4.014642 +26 3.968387 +27 0 +28 4.018616 +29 3.937223 +30 0 +31 4.01857 +32 3.821204 +33 0 +34 4.006064 +35 3.026038 +36 0 +37 33.00103 +38 14.39851 +39 28.70846 +40 0 +41 14.1161 +42 28.59925 +43 0 +44 13.85265 +45 28.45908 +46 0 +47 13.78537 +48 28.41643 +49 0 +50 13.80265 +51 28.41876 +52 0 +53 13.81285 +54 28.41938 +55 0 +56 13.82958 +57 28.42969 +58 0 +59 13.83547 +60 28.44653 + +Charge difference profile (A^-1): +1 -0.0009208328 +2 0.002102204 +3 0 +4 -0.001389962 +5 0.002680804 +6 0 +7 -0.002004331 +8 0.003571192 +9 0 +10 -0.003516145 +11 0.004832194 +12 0 +13 -0.004408229 +14 0.006520289 +15 0 +16 -0.005528034 +17 0.008684462 +18 0 +19 -0.007788361 +20 0.01202037 +21 0 +22 -0.0115851 +23 0.01798179 +24 0 +25 -0.01579335 +26 0.03041201 +27 0 +28 -0.01975906 +29 0.06156204 +30 0 +31 -0.01972143 +32 0.1775945 +33 0 +34 -0.007207248 +35 0.972747 +36 0 +37 -4.578459 +38 -0.5822069 +39 -0.2830709 +40 0 +41 -0.305749 +42 -0.1766768 +43 0 +44 -0.03634457 +45 -0.03368899 +46 0 +47 0.02498105 +48 0.006138313 +49 0 +50 0.01365426 +51 0.006632399 +52 0 +53 -0.002503852 +54 0.003187344 +55 0 +56 -0.01328296 +57 -0.004306135 +58 0 +59 -0.02511972 +60 -0.02395655 + + +Inner cycle number 1: +Max det_pot = 0.005270992 + +Inner cycle number 2: +Max det_pot = 0.001039655 + +Inner cycle number 3: +Max det_pot = 0.0009397247 + +Inner cycle number 4: +Max det_pot = 0.000849073 + +Inner cycle number 5: +Max det_pot = 0.0007668774 + +Inner cycle number 6: +Max det_pot = 0.0006924015 + +Inner cycle number 7: +Max det_pot = 0.0006249642 + +Inner cycle number 8: +Max det_pot = 0.0005639365 + +Inner cycle number 9: +Max det_pot = 0.0005087386 + +Inner cycle number 10: +Max det_pot = 0.0004669428 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002581269 +1 0.0003401655 +2 0.0003243381 +3 0.0003839558 +4 0.000659299 +5 0.0007922487 +6 0.001013858 +7 0.00153 +8 0.001843401 +9 0.002267069 +10 0.003161103 +11 0.00375486 +12 0.004474657 +13 0.005761866 +14 0.006564052 +15 0.007462346 +16 0.008981642 +17 0.009626577 +18 0.01020195 +19 0.01139614 +20 0.01083849 +21 0.009755078 +22 0.009106098 +23 0.004885035 +24 -0.0008087019 +25 -0.006743811 +26 -0.01971587 +27 -0.03576306 +28 -0.05341188 +29 -0.08458023 +30 -0.1210599 +31 -0.1614848 +32 -0.2313363 +33 -0.3088961 +34 -0.3942002 +35 -0.6022891 +36 -0.9612425 +37 -0.6864703 +38 -0.403866 +39 -0.3031496 +40 -0.2024333 +41 -0.1041156 +42 -0.0680649 +43 -0.03201419 +44 -0.0100772 +45 -0.002461398 +46 0.005154406 +47 0.004840097 +48 0.003923339 +49 0.00300658 +50 0.0004995918 +51 -0.001339256 +52 -0.003178103 +53 -0.003862989 +54 -0.006113346 +55 -0.008363703 +56 -0.00866775 +57 -0.01202357 +58 -0.0153794 +59 -0.01524909 +Maximum potential change = 0.0007594788 +Maximum charge distribution change = 0.001786727 + +Current early stop count is: 0 + +Starting outer iteration number: 678 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999772 +2 3.996695 +3 0 +4 4.00025 +5 3.996102 +6 0 +7 4.000856 +8 3.995226 +9 0 +10 4.002378 +11 3.993952 +12 0 +13 4.003263 +14 3.992279 +15 0 +16 4.004394 +17 3.990103 +18 0 +19 4.006648 +20 3.986782 +21 0 +22 4.010456 +23 3.980806 +24 0 +25 4.014655 +26 3.968384 +27 0 +28 4.018624 +29 3.937206 +30 0 +31 4.018568 +32 3.821155 +33 0 +34 4.006051 +35 3.025932 +36 0 +37 32.99941 +38 14.39713 +39 28.70806 +40 0 +41 14.116 +42 28.59929 +43 0 +44 13.85272 +45 28.45914 +46 0 +47 13.78538 +48 28.41645 +49 0 +50 13.80263 +51 28.41875 +52 0 +53 13.81283 +54 28.41938 +55 0 +56 13.82957 +57 28.42969 +58 0 +59 13.83545 +60 28.44652 + +Charge difference profile (A^-1): +1 -0.0009234162 +2 0.002104061 +3 0 +4 -0.001392842 +5 0.002682624 +6 0 +7 -0.002007837 +8 0.003572571 +9 0 +10 -0.003520717 +11 0.004832393 +12 0 +13 -0.00441465 +14 0.006519288 +15 0 +16 -0.005536993 +17 0.008682193 +18 0 +19 -0.007800099 +20 0.01201704 +21 0 +22 -0.01159875 +23 0.01797898 +24 0 +25 -0.01580641 +26 0.03041476 +27 0 +28 -0.01976729 +29 0.06157889 +30 0 +31 -0.01972007 +32 0.1776441 +33 0 +34 -0.00719415 +35 0.9728532 +36 0 +37 -4.576843 +38 -0.5808298 +39 -0.2826675 +40 0 +41 -0.3056481 +42 -0.1767207 +43 0 +44 -0.03641774 +45 -0.03375456 +46 0 +47 0.02496521 +48 0.006117356 +49 0 +50 0.01367085 +51 0.00663605 +52 0 +53 -0.002483206 +54 0.003194876 +55 0 +56 -0.01326723 +57 -0.004298587 +58 0 +59 -0.02510548 +60 -0.02394782 + + +Inner cycle number 1: +Max det_pot = 0.005266942 + +Inner cycle number 2: +Max det_pot = 0.001037962 + +Inner cycle number 3: +Max det_pot = 0.0009381878 + +Inner cycle number 4: +Max det_pot = 0.0008476789 + +Inner cycle number 5: +Max det_pot = 0.0007656138 + +Inner cycle number 6: +Max det_pot = 0.000691257 + +Inner cycle number 7: +Max det_pot = 0.0006239282 + +Inner cycle number 8: +Max det_pot = 0.0005629992 + +Inner cycle number 9: +Max det_pot = 0.0005078911 + +Inner cycle number 10: +Max det_pot = 0.0004667159 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002622287 +1 0.0003444267 +2 0.0003286344 +3 0.0003883363 +4 0.0006640974 +5 0.0007972963 +6 0.001019167 +7 0.001535917 +8 0.001849667 +9 0.002273579 +10 0.003168159 +11 0.003761986 +12 0.004481461 +13 0.005768485 +14 0.006569385 +15 0.007465423 +16 0.00898219 +17 0.0096223 +18 0.01019092 +19 0.01137736 +20 0.01080791 +21 0.009709576 +22 0.00904373 +23 0.004799908 +24 -0.0009206708 +25 -0.006885257 +26 -0.01989377 +27 -0.0359813 +28 -0.05367281 +29 -0.08488992 +30 -0.1214199 +31 -0.1618954 +32 -0.2318001 +33 -0.3094094 +34 -0.3947578 +35 -0.6028924 +36 -0.9619248 +37 -0.6870406 +38 -0.4044137 +39 -0.3035902 +40 -0.2027667 +41 -0.1043444 +42 -0.06823076 +43 -0.0321171 +44 -0.0101264 +45 -0.002490616 +46 0.005145169 +47 0.004841925 +48 0.003927961 +49 0.003013996 +50 0.0005045224 +51 -0.00133552 +52 -0.003175562 +53 -0.003864759 +54 -0.006116937 +55 -0.008369114 +56 -0.008676692 +57 -0.0120336 +58 -0.0153905 +59 -0.01526211 +Maximum potential change = 0.0007582306 +Maximum charge distribution change = 0.001795429 + +Current early stop count is: 0 + +Starting outer iteration number: 679 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999774 +2 3.996693 +3 0 +4 4.000253 +5 3.9961 +6 0 +7 4.00086 +8 3.995225 +9 0 +10 4.002382 +11 3.993952 +12 0 +13 4.003269 +14 3.99228 +15 0 +16 4.004403 +17 3.990105 +18 0 +19 4.00666 +20 3.986785 +21 0 +22 4.010469 +23 3.980809 +24 0 +25 4.014668 +26 3.968381 +27 0 +28 4.018633 +29 3.937189 +30 0 +31 4.018567 +32 3.821105 +33 0 +34 4.006038 +35 3.025826 +36 0 +37 32.99779 +38 14.39575 +39 28.70765 +40 0 +41 14.11589 +42 28.59933 +43 0 +44 13.85279 +45 28.45921 +46 0 +47 13.7854 +48 28.41647 +49 0 +50 13.80261 +51 28.41875 +52 0 +53 13.81281 +54 28.41937 +55 0 +56 13.82955 +57 28.42968 +58 0 +59 13.83544 +60 28.44651 + +Charge difference profile (A^-1): +1 -0.0009259999 +2 0.002105895 +3 0 +4 -0.001395724 +5 0.002684414 +6 0 +7 -0.002011344 +8 0.003573915 +9 0 +10 -0.003525289 +11 0.00483256 +12 0 +13 -0.00442107 +14 0.006518251 +15 0 +16 -0.005545948 +17 0.008679882 +18 0 +19 -0.007811824 +20 0.01201368 +21 0 +22 -0.01161237 +23 0.01797614 +24 0 +25 -0.01581944 +26 0.03041749 +27 0 +28 -0.01977547 +29 0.06159571 +30 0 +31 -0.01971866 +32 0.1776937 +33 0 +34 -0.007180997 +35 0.9729591 +36 0 +37 -4.57522 +38 -0.5794491 +39 -0.2822624 +40 0 +41 -0.3055458 +42 -0.176764 +43 0 +44 -0.03649068 +45 -0.03382006 +46 0 +47 0.02494934 +48 0.006096369 +49 0 +50 0.0136874 +51 0.00663968 +52 0 +53 -0.002462577 +54 0.0032024 +55 0 +56 -0.01325149 +57 -0.004291039 +58 0 +59 -0.02509126 +60 -0.02393911 + + +Inner cycle number 1: +Max det_pot = 0.005262887 + +Inner cycle number 2: +Max det_pot = 0.001036265 + +Inner cycle number 3: +Max det_pot = 0.0009366477 + +Inner cycle number 4: +Max det_pot = 0.0008462819 + +Inner cycle number 5: +Max det_pot = 0.0007643476 + +Inner cycle number 6: +Max det_pot = 0.0006901101 + +Inner cycle number 7: +Max det_pot = 0.0006228901 + +Inner cycle number 8: +Max det_pot = 0.00056206 + +Inner cycle number 9: +Max det_pot = 0.0005070418 + +Inner cycle number 10: +Max det_pot = 0.0004664878 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002663336 +1 0.0003486903 +2 0.0003329334 +3 0.000392719 +4 0.0006688965 +5 0.0008023444 +6 0.001024475 +7 0.001541829 +8 0.001855926 +9 0.00228008 +10 0.0031752 +11 0.003769089 +12 0.004488233 +13 0.005775059 +14 0.006574662 +15 0.007468428 +16 0.008982648 +17 0.009617912 +18 0.01017976 +19 0.01135842 +20 0.01077716 +21 0.009663874 +22 0.00898114 +23 0.004714548 +24 -0.001032878 +25 -0.007026945 +26 -0.0200719 +27 -0.03619973 +28 -0.0539339 +29 -0.08519969 +30 -0.1217799 +31 -0.1623059 +32 -0.2322638 +33 -0.3099223 +34 -0.3953148 +35 -0.603495 +36 -0.9626059 +37 -0.6876099 +38 -0.404961 +39 -0.3040305 +40 -0.2031 +41 -0.1045734 +42 -0.06839675 +43 -0.03222013 +44 -0.01017571 +45 -0.002519917 +46 0.005135874 +47 0.004843724 +48 0.003932565 +49 0.003021405 +50 0.0005094577 +51 -0.001331778 +52 -0.003173013 +53 -0.003866521 +54 -0.006120519 +55 -0.008374516 +56 -0.008685624 +57 -0.01204361 +58 -0.0154016 +59 -0.01527512 +Maximum potential change = 0.0007569797 +Maximum charge distribution change = 0.001804073 + +Current early stop count is: 0 + +Starting outer iteration number: 680 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999777 +2 3.996691 +3 0 +4 4.000256 +5 3.996099 +6 0 +7 4.000863 +8 3.995223 +9 0 +10 4.002387 +11 3.993952 +12 0 +13 4.003276 +14 3.992281 +15 0 +16 4.004412 +17 3.990107 +18 0 +19 4.006672 +20 3.986788 +21 0 +22 4.010483 +23 3.980812 +24 0 +25 4.014681 +26 3.968378 +27 0 +28 4.018641 +29 3.937172 +30 0 +31 4.018566 +32 3.821055 +33 0 +34 4.006025 +35 3.02572 +36 0 +37 32.99616 +38 14.39437 +39 28.70724 +40 0 +41 14.11579 +42 28.59938 +43 0 +44 13.85286 +45 28.45927 +46 0 +47 13.78541 +48 28.41649 +49 0 +50 13.8026 +51 28.41875 +52 0 +53 13.81279 +54 28.41936 +55 0 +56 13.82954 +57 28.42967 +58 0 +59 13.83542 +60 28.4465 + +Charge difference profile (A^-1): +1 -0.0009285839 +2 0.002107707 +3 0 +4 -0.001398606 +5 0.002686174 +6 0 +7 -0.002014853 +8 0.003575224 +9 0 +10 -0.003529862 +11 0.004832693 +12 0 +13 -0.00442749 +14 0.006517178 +15 0 +16 -0.005554898 +17 0.00867753 +18 0 +19 -0.007823536 +20 0.01201027 +21 0 +22 -0.01162597 +23 0.01797329 +24 0 +25 -0.01583242 +26 0.0304202 +27 0 +28 -0.0197836 +29 0.06161251 +30 0 +31 -0.0197172 +32 0.1777432 +33 0 +34 -0.007167791 +35 0.9730649 +36 0 +37 -4.573588 +38 -0.5780649 +39 -0.2818557 +40 0 +41 -0.3054422 +42 -0.1768067 +43 0 +44 -0.03656341 +45 -0.03388548 +46 0 +47 0.02493344 +48 0.006075353 +49 0 +50 0.01370392 +51 0.006643288 +52 0 +53 -0.002441965 +54 0.003209917 +55 0 +56 -0.01323577 +57 -0.004283492 +58 0 +59 -0.02507704 +60 -0.02393039 + + +Inner cycle number 1: +Max det_pot = 0.005258826 + +Inner cycle number 2: +Max det_pot = 0.001034565 + +Inner cycle number 3: +Max det_pot = 0.0009351043 + +Inner cycle number 4: +Max det_pot = 0.000844882 + +Inner cycle number 5: +Max det_pot = 0.0007630788 + +Inner cycle number 6: +Max det_pot = 0.0006889609 + +Inner cycle number 7: +Max det_pot = 0.0006218498 + +Inner cycle number 8: +Max det_pot = 0.0005611189 + +Inner cycle number 9: +Max det_pot = 0.0005061908 + +Inner cycle number 10: +Max det_pot = 0.0004662584 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002704413 +1 0.0003529562 +2 0.000337235 +3 0.0003971038 +4 0.0006736961 +5 0.000807393 +6 0.001029782 +7 0.001547736 +8 0.00186218 +9 0.00228657 +10 0.003182223 +11 0.00377617 +12 0.004494974 +13 0.00578159 +14 0.006579883 +15 0.007471362 +16 0.008983014 +17 0.009613414 +18 0.01016847 +19 0.01133932 +20 0.01074622 +21 0.009617971 +22 0.008918328 +23 0.004628955 +24 -0.001145324 +25 -0.007168872 +26 -0.02025024 +27 -0.03641836 +28 -0.05419514 +29 -0.08550956 +30 -0.12214 +31 -0.1627163 +32 -0.2327271 +33 -0.3104348 +34 -0.3958712 +35 -0.6040968 +36 -0.963286 +37 -0.6881781 +38 -0.4055079 +39 -0.3044705 +40 -0.2034332 +41 -0.1048024 +42 -0.06856285 +43 -0.03232328 +44 -0.01022512 +45 -0.0025493 +46 0.005126523 +47 0.004845494 +48 0.003937151 +49 0.003028809 +50 0.0005143977 +51 -0.001328029 +52 -0.003170456 +53 -0.003868273 +54 -0.006124091 +55 -0.008379909 +56 -0.008694547 +57 -0.01205362 +58 -0.01541269 +59 -0.01528812 +Maximum potential change = 0.0007557262 +Maximum charge distribution change = 0.001812658 + +Current early stop count is: 0 + +Starting outer iteration number: 681 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99978 +2 3.996689 +3 0 +4 4.000259 +5 3.996097 +6 0 +7 4.000867 +8 3.995222 +9 0 +10 4.002392 +11 3.993952 +12 0 +13 4.003282 +14 3.992283 +15 0 +16 4.004421 +17 3.99011 +18 0 +19 4.006684 +20 3.986792 +21 0 +22 4.010497 +23 3.980814 +24 0 +25 4.014694 +26 3.968376 +27 0 +28 4.018649 +29 3.937156 +30 0 +31 4.018564 +32 3.821006 +33 0 +34 4.006012 +35 3.025614 +36 0 +37 32.99452 +38 14.39298 +39 28.70684 +40 0 +41 14.11568 +42 28.59942 +43 0 +44 13.85294 +45 28.45934 +46 0 +47 13.78543 +48 28.41652 +49 0 +50 13.80258 +51 28.41874 +52 0 +53 13.81277 +54 28.41935 +55 0 +56 13.82952 +57 28.42966 +58 0 +59 13.83541 +60 28.44649 + +Charge difference profile (A^-1): +1 -0.0009311682 +2 0.002109493 +3 0 +4 -0.001401489 +5 0.002687902 +6 0 +7 -0.002018364 +8 0.003576495 +9 0 +10 -0.003534436 +11 0.004832792 +12 0 +13 -0.00443391 +14 0.006516067 +15 0 +16 -0.005563845 +17 0.008675135 +18 0 +19 -0.007835235 +20 0.01200683 +21 0 +22 -0.01163954 +23 0.0179704 +24 0 +25 -0.01584536 +26 0.03042289 +27 0 +28 -0.01979168 +29 0.06162928 +30 0 +31 -0.01971567 +32 0.1777927 +33 0 +34 -0.007154532 +35 0.9731704 +36 0 +37 -4.571949 +38 -0.5766774 +39 -0.2814475 +40 0 +41 -0.3053373 +42 -0.1768489 +43 0 +44 -0.03663591 +45 -0.03395083 +46 0 +47 0.02491751 +48 0.006054309 +49 0 +50 0.0137204 +51 0.006646876 +52 0 +53 -0.002421369 +54 0.003217426 +55 0 +56 -0.01322004 +57 -0.004275946 +58 0 +59 -0.02506283 +60 -0.02392169 + + +Inner cycle number 1: +Max det_pot = 0.005254759 + +Inner cycle number 2: +Max det_pot = 0.001032861 + +Inner cycle number 3: +Max det_pot = 0.0009335578 + +Inner cycle number 4: +Max det_pot = 0.0008434793 + +Inner cycle number 5: +Max det_pot = 0.0007618074 + +Inner cycle number 6: +Max det_pot = 0.0006878094 + +Inner cycle number 7: +Max det_pot = 0.0006208075 + +Inner cycle number 8: +Max det_pot = 0.0005601759 + +Inner cycle number 9: +Max det_pot = 0.0005053382 + +Inner cycle number 10: +Max det_pot = 0.0004660277 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002745519 +1 0.0003572243 +2 0.0003415392 +3 0.0004014906 +4 0.0006784962 +5 0.0008124419 +6 0.001035088 +7 0.00155364 +8 0.001868426 +9 0.002293049 +10 0.00318923 +11 0.003783228 +12 0.004501683 +13 0.005788078 +14 0.006585048 +15 0.007474223 +16 0.008983289 +17 0.009608805 +18 0.01015704 +19 0.01132007 +20 0.01071511 +21 0.009571869 +22 0.008855294 +23 0.004543129 +24 -0.001258007 +25 -0.007311039 +26 -0.02042881 +27 -0.03663717 +28 -0.05445654 +29 -0.08581952 +30 -0.1225 +31 -0.1631266 +32 -0.2331903 +33 -0.3109469 +34 -0.3964271 +35 -0.6046978 +36 -0.9639649 +37 -0.6887454 +38 -0.4060544 +39 -0.3049104 +40 -0.2037663 +41 -0.1050316 +42 -0.06872907 +43 -0.03242655 +44 -0.01027465 +45 -0.002578766 +46 0.005117113 +47 0.004847235 +48 0.00394172 +49 0.003036206 +50 0.0005193423 +51 -0.001324274 +52 -0.003167891 +53 -0.003870015 +54 -0.006127654 +55 -0.008385293 +56 -0.008703461 +57 -0.01206361 +58 -0.01542376 +59 -0.0153011 +Maximum potential change = 0.0007544702 +Maximum charge distribution change = 0.001821181 + +Current early stop count is: 0 + +Starting outer iteration number: 682 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999782 +2 3.996687 +3 0 +4 4.000261 +5 3.996095 +6 0 +7 4.00087 +8 3.995221 +9 0 +10 4.002396 +11 3.993952 +12 0 +13 4.003289 +14 3.992284 +15 0 +16 4.00443 +17 3.990112 +18 0 +19 4.006695 +20 3.986795 +21 0 +22 4.01051 +23 3.980817 +24 0 +25 4.014707 +26 3.968373 +27 0 +28 4.018657 +29 3.937139 +30 0 +31 4.018562 +32 3.820956 +33 0 +34 4.005998 +35 3.025509 +36 0 +37 32.99287 +38 14.39159 +39 28.70643 +40 0 +41 14.11558 +42 28.59946 +43 0 +44 13.85301 +45 28.4594 +46 0 +47 13.78545 +48 28.41654 +49 0 +50 13.80256 +51 28.41874 +52 0 +53 13.81275 +54 28.41935 +55 0 +56 13.82951 +57 28.42966 +58 0 +59 13.8354 +60 28.44648 + +Charge difference profile (A^-1): +1 -0.000933753 +2 0.002111255 +3 0 +4 -0.001404373 +5 0.002689598 +6 0 +7 -0.002021876 +8 0.003577729 +9 0 +10 -0.003539011 +11 0.004832856 +12 0 +13 -0.00444033 +14 0.006514918 +15 0 +16 -0.005572787 +17 0.008672697 +18 0 +19 -0.007846922 +20 0.01200334 +21 0 +22 -0.01165308 +23 0.0179675 +24 0 +25 -0.01585826 +26 0.03042556 +27 0 +28 -0.0197997 +29 0.06164601 +30 0 +31 -0.0197141 +32 0.1778421 +33 0 +34 -0.00714122 +35 0.9732757 +36 0 +37 -4.570302 +38 -0.5752864 +39 -0.2810377 +40 0 +41 -0.305231 +42 -0.1768904 +43 0 +44 -0.0367082 +45 -0.0340161 +46 0 +47 0.02490154 +48 0.006033235 +49 0 +50 0.01373685 +51 0.006650442 +52 0 +53 -0.002400791 +54 0.003224927 +55 0 +56 -0.01320432 +57 -0.0042684 +58 0 +59 -0.02504863 +60 -0.02391299 + + +Inner cycle number 1: +Max det_pot = 0.005250686 + +Inner cycle number 2: +Max det_pot = 0.001031154 + +Inner cycle number 3: +Max det_pot = 0.0009320081 + +Inner cycle number 4: +Max det_pot = 0.0008420737 + +Inner cycle number 5: +Max det_pot = 0.0007605335 + +Inner cycle number 6: +Max det_pot = 0.0006866556 + +Inner cycle number 7: +Max det_pot = 0.0006197631 + +Inner cycle number 8: +Max det_pot = 0.0005592311 + +Inner cycle number 9: +Max det_pot = 0.0005044839 + +Inner cycle number 10: +Max det_pot = 0.0004657958 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002786652 +1 0.0003614947 +2 0.000345846 +3 0.0004058794 +4 0.0006832968 +5 0.0008174912 +6 0.001040393 +7 0.001559538 +8 0.001874666 +9 0.002299518 +10 0.00319622 +11 0.003790262 +12 0.004508359 +13 0.005794521 +14 0.006590156 +15 0.007477012 +16 0.008983472 +17 0.009604085 +18 0.01014548 +19 0.01130066 +20 0.01068382 +21 0.009525566 +22 0.008792038 +23 0.004457071 +24 -0.001370928 +25 -0.007453445 +26 -0.0206076 +27 -0.03685618 +28 -0.05471809 +29 -0.08612956 +30 -0.12286 +31 -0.1635368 +32 -0.2336532 +33 -0.3114586 +34 -0.3969824 +35 -0.6052981 +36 -0.9646426 +37 -0.6893117 +38 -0.4066005 +39 -0.3053499 +40 -0.2040993 +41 -0.1052609 +42 -0.0688954 +43 -0.03252994 +44 -0.01032428 +45 -0.002608315 +46 0.005107646 +47 0.004848946 +48 0.003946271 +49 0.003043597 +50 0.0005242916 +51 -0.001320513 +52 -0.003165318 +53 -0.003871748 +54 -0.006131208 +55 -0.008390668 +56 -0.008712365 +57 -0.0120736 +58 -0.01543483 +59 -0.01531407 +Maximum potential change = 0.0007532117 +Maximum charge distribution change = 0.001829642 + +Current early stop count is: 0 + +Starting outer iteration number: 683 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999785 +2 3.996686 +3 0 +4 4.000264 +5 3.996094 +6 0 +7 4.000874 +8 3.99522 +9 0 +10 4.002401 +11 3.993952 +12 0 +13 4.003295 +14 3.992285 +15 0 +16 4.004439 +17 3.990115 +18 0 +19 4.006707 +20 3.986799 +21 0 +22 4.010524 +23 3.98082 +24 0 +25 4.014719 +26 3.96837 +27 0 +28 4.018665 +29 3.937122 +30 0 +31 4.018561 +32 3.820907 +33 0 +34 4.005985 +35 3.025404 +36 0 +37 32.99122 +38 14.39019 +39 28.70602 +40 0 +41 14.11547 +42 28.5995 +43 0 +44 13.85308 +45 28.45947 +46 0 +47 13.78546 +48 28.41656 +49 0 +50 13.80255 +51 28.41873 +52 0 +53 13.81273 +54 28.41934 +55 0 +56 13.82949 +57 28.42965 +58 0 +59 13.83538 +60 28.44647 + +Charge difference profile (A^-1): +1 -0.0009363382 +2 0.002112989 +3 0 +4 -0.001407259 +5 0.00269126 +6 0 +7 -0.002025391 +8 0.003578922 +9 0 +10 -0.003543587 +11 0.004832882 +12 0 +13 -0.004446749 +14 0.006513729 +15 0 +16 -0.005581726 +17 0.008670213 +18 0 +19 -0.007858595 +20 0.01199981 +21 0 +22 -0.01166659 +23 0.01796456 +24 0 +25 -0.01587112 +26 0.0304282 +27 0 +28 -0.01980767 +29 0.06166272 +30 0 +31 -0.01971247 +32 0.1778916 +33 0 +34 -0.007127855 +35 0.9733807 +36 0 +37 -4.568648 +38 -0.5738921 +39 -0.2806264 +40 0 +41 -0.3051233 +42 -0.1769313 +43 0 +44 -0.03678026 +45 -0.0340813 +46 0 +47 0.02488555 +48 0.006012133 +49 0 +50 0.01375326 +51 0.006653987 +52 0 +53 -0.00238023 +54 0.003232419 +55 0 +56 -0.0131886 +57 -0.004260856 +58 0 +59 -0.02503444 +60 -0.02390431 + + +Inner cycle number 1: +Max det_pot = 0.005246606 + +Inner cycle number 2: +Max det_pot = 0.001029444 + +Inner cycle number 3: +Max det_pot = 0.0009304554 + +Inner cycle number 4: +Max det_pot = 0.0008406654 + +Inner cycle number 5: +Max det_pot = 0.0007592571 + +Inner cycle number 6: +Max det_pot = 0.0006854995 + +Inner cycle number 7: +Max det_pot = 0.0006187166 + +Inner cycle number 8: +Max det_pot = 0.0005582844 + +Inner cycle number 9: +Max det_pot = 0.0005036279 + +Inner cycle number 10: +Max det_pot = 0.0004655626 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002827813 +1 0.0003657672 +2 0.0003501553 +3 0.00041027 +4 0.0006880977 +5 0.0008225406 +6 0.001045695 +7 0.001565433 +8 0.0018809 +9 0.002305976 +10 0.003203193 +11 0.003797273 +12 0.004515003 +13 0.00580092 +14 0.006595208 +15 0.007479728 +16 0.008983563 +17 0.009599255 +18 0.01013379 +19 0.01128109 +20 0.01065235 +21 0.009479064 +22 0.008728562 +23 0.004370781 +24 -0.001484085 +25 -0.00759609 +26 -0.0207866 +27 -0.03707538 +28 -0.05497979 +29 -0.08643969 +30 -0.1232201 +31 -0.1639469 +32 -0.2341159 +33 -0.3119699 +34 -0.3975372 +35 -0.6058976 +36 -0.9653193 +37 -0.689877 +38 -0.4071462 +39 -0.3057892 +40 -0.2044322 +41 -0.1054902 +42 -0.06906184 +43 -0.03263344 +44 -0.01037402 +45 -0.002637947 +46 0.005098122 +47 0.004850628 +48 0.003950804 +49 0.003050981 +50 0.0005292453 +51 -0.001316746 +52 -0.003162738 +53 -0.003873472 +54 -0.006134753 +55 -0.008396034 +56 -0.00872126 +57 -0.01208357 +58 -0.01544588 +59 -0.01532702 +Maximum potential change = 0.0007519507 +Maximum charge distribution change = 0.001838037 + +Current early stop count is: 0 + +Starting outer iteration number: 684 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999787 +2 3.996684 +3 0 +4 4.000267 +5 3.996092 +6 0 +7 4.000877 +8 3.995219 +9 0 +10 4.002405 +11 3.993952 +12 0 +13 4.003302 +14 3.992286 +15 0 +16 4.004448 +17 3.990117 +18 0 +19 4.006719 +20 3.986802 +21 0 +22 4.010537 +23 3.980823 +24 0 +25 4.014732 +26 3.968368 +27 0 +28 4.018673 +29 3.937105 +30 0 +31 4.018559 +32 3.820858 +33 0 +34 4.005972 +35 3.025299 +36 0 +37 32.98956 +38 14.3888 +39 28.7056 +40 0 +41 14.11536 +42 28.59954 +43 0 +44 13.85315 +45 28.45954 +46 0 +47 13.78548 +48 28.41658 +49 0 +50 13.80253 +51 28.41873 +52 0 +53 13.81271 +54 28.41933 +55 0 +56 13.82947 +57 28.42964 +58 0 +59 13.83537 +60 28.44647 + +Charge difference profile (A^-1): +1 -0.000938924 +2 0.002114694 +3 0 +4 -0.001410146 +5 0.002692885 +6 0 +7 -0.002028907 +8 0.003580074 +9 0 +10 -0.003548164 +11 0.00483287 +12 0 +13 -0.004453167 +14 0.006512498 +15 0 +16 -0.00559066 +17 0.008667682 +18 0 +19 -0.007870256 +20 0.01199624 +21 0 +22 -0.01168007 +23 0.0179616 +24 0 +25 -0.01588393 +26 0.03043082 +27 0 +28 -0.01981559 +29 0.06167939 +30 0 +31 -0.01971078 +32 0.1779409 +33 0 +34 -0.007114438 +35 0.9734855 +36 0 +37 -4.566987 +38 -0.5724946 +39 -0.2802135 +40 0 +41 -0.3050144 +42 -0.1769717 +43 0 +44 -0.0368521 +45 -0.03414642 +46 0 +47 0.02486953 +48 0.005991002 +49 0 +50 0.01376963 +51 0.006657511 +52 0 +53 -0.002359686 +54 0.003239904 +55 0 +56 -0.01317289 +57 -0.004253312 +58 0 +59 -0.02502025 +60 -0.02389563 + + +Inner cycle number 1: +Max det_pot = 0.00524252 + +Inner cycle number 2: +Max det_pot = 0.00102773 + +Inner cycle number 3: +Max det_pot = 0.0009288996 + +Inner cycle number 4: +Max det_pot = 0.0008392543 + +Inner cycle number 5: +Max det_pot = 0.0007579782 + +Inner cycle number 6: +Max det_pot = 0.0006843412 + +Inner cycle number 7: +Max det_pot = 0.0006176682 + +Inner cycle number 8: +Max det_pot = 0.0005573359 + +Inner cycle number 9: +Max det_pot = 0.0005027703 + +Inner cycle number 10: +Max det_pot = 0.0004653283 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002869 +1 0.0003700417 +2 0.000354467 +3 0.0004146625 +4 0.0006928989 +5 0.0008275901 +6 0.001050997 +7 0.001571322 +8 0.001887126 +9 0.002312423 +10 0.003210148 +11 0.003804261 +12 0.004521615 +13 0.005807276 +14 0.006600202 +15 0.007482372 +16 0.008983563 +17 0.009594313 +18 0.01012197 +19 0.01126136 +20 0.0106207 +21 0.009432362 +22 0.008664865 +23 0.004284259 +24 -0.001597479 +25 -0.007738972 +26 -0.02096583 +27 -0.03729476 +28 -0.05524165 +29 -0.0867499 +30 -0.1235801 +31 -0.164357 +32 -0.2345783 +33 -0.3124808 +34 -0.3980914 +35 -0.6064963 +36 -0.9659948 +37 -0.6904413 +38 -0.4076915 +39 -0.3062283 +40 -0.204765 +41 -0.1057197 +42 -0.0692284 +43 -0.03273707 +44 -0.01042386 +45 -0.002667661 +46 0.00508854 +47 0.00485228 +48 0.00395532 +49 0.003058359 +50 0.0005342036 +51 -0.001312973 +52 -0.003160149 +53 -0.003875186 +54 -0.006138288 +55 -0.00840139 +56 -0.008730146 +57 -0.01209353 +58 -0.01545692 +59 -0.01533997 +Maximum potential change = 0.0007506872 +Maximum charge distribution change = 0.001846365 + +Current early stop count is: 0 + +Starting outer iteration number: 685 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99979 +2 3.996682 +3 0 +4 4.00027 +5 3.99609 +6 0 +7 4.000881 +8 3.995217 +9 0 +10 4.00241 +11 3.993952 +12 0 +13 4.003308 +14 3.992287 +15 0 +16 4.004457 +17 3.99012 +18 0 +19 4.00673 +20 3.986806 +21 0 +22 4.010551 +23 3.980826 +24 0 +25 4.014745 +26 3.968365 +27 0 +28 4.018681 +29 3.937089 +30 0 +31 4.018557 +32 3.820808 +33 0 +34 4.005958 +35 3.025195 +36 0 +37 32.98789 +38 14.38739 +39 28.70519 +40 0 +41 14.11525 +42 28.59958 +43 0 +44 13.85322 +45 28.4596 +46 0 +47 13.78549 +48 28.4166 +49 0 +50 13.80252 +51 28.41873 +52 0 +53 13.81269 +54 28.41932 +55 0 +56 13.82946 +57 28.42963 +58 0 +59 13.83535 +60 28.44646 + +Charge difference profile (A^-1): +1 -0.0009415104 +2 0.002116369 +3 0 +4 -0.001413035 +5 0.002694472 +6 0 +7 -0.002032425 +8 0.003581183 +9 0 +10 -0.003552742 +11 0.004832817 +12 0 +13 -0.004459586 +14 0.006511223 +15 0 +16 -0.005599591 +17 0.008665101 +18 0 +19 -0.007881904 +20 0.01199262 +21 0 +22 -0.01169353 +23 0.0179586 +24 0 +25 -0.0158967 +26 0.03043341 +27 0 +28 -0.01982346 +29 0.06169603 +30 0 +31 -0.01970904 +32 0.1779902 +33 0 +34 -0.007100969 +35 0.9735901 +36 0 +37 -4.565317 +38 -0.5710937 +39 -0.2797991 +40 0 +41 -0.3049041 +42 -0.1770114 +43 0 +44 -0.03692371 +45 -0.03421147 +46 0 +47 0.02485349 +48 0.005969842 +49 0 +50 0.01378596 +51 0.006661014 +52 0 +53 -0.002339159 +54 0.003247381 +55 0 +56 -0.01315718 +57 -0.004245769 +58 0 +59 -0.02500607 +60 -0.02388696 + + +Inner cycle number 1: +Max det_pot = 0.005238426 + +Inner cycle number 2: +Max det_pot = 0.001026013 + +Inner cycle number 3: +Max det_pot = 0.0009273408 + +Inner cycle number 4: +Max det_pot = 0.0008378405 + +Inner cycle number 5: +Max det_pot = 0.0007566969 + +Inner cycle number 6: +Max det_pot = 0.0006831807 + +Inner cycle number 7: +Max det_pot = 0.0006166178 + +Inner cycle number 8: +Max det_pot = 0.0005563857 + +Inner cycle number 9: +Max det_pot = 0.0005019111 + +Inner cycle number 10: +Max det_pot = 0.0004650928 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002910213 +1 0.0003743182 +2 0.000358781 +3 0.0004190567 +4 0.0006977003 +5 0.0008326397 +6 0.001056296 +7 0.001577206 +8 0.001893346 +9 0.002318859 +10 0.003217086 +11 0.003811225 +12 0.004528194 +13 0.005813586 +14 0.00660514 +15 0.007484943 +16 0.00898347 +17 0.00958926 +18 0.01011001 +19 0.01124147 +20 0.01058887 +21 0.009385461 +22 0.008600947 +23 0.004197506 +24 -0.001711109 +25 -0.007882091 +26 -0.02114528 +27 -0.03751434 +28 -0.05550366 +29 -0.0870602 +30 -0.1239402 +31 -0.1647669 +32 -0.2350405 +33 -0.3129913 +34 -0.3986451 +35 -0.6070942 +36 -0.9666691 +37 -0.6910045 +38 -0.4082364 +39 -0.3066671 +40 -0.2050977 +41 -0.1059493 +42 -0.06939507 +43 -0.03284081 +44 -0.01047382 +45 -0.002697459 +46 0.0050789 +47 0.004853903 +48 0.003959817 +49 0.003065731 +50 0.0005391665 +51 -0.001309193 +52 -0.003157552 +53 -0.003876891 +54 -0.006141814 +55 -0.008406738 +56 -0.008739022 +57 -0.01210349 +58 -0.01546795 +59 -0.0153529 +Maximum potential change = 0.0007494213 +Maximum charge distribution change = 0.001854625 + +Current early stop count is: 0 + +Starting outer iteration number: 686 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999792 +2 3.996681 +3 0 +4 4.000273 +5 3.996089 +6 0 +7 4.000884 +8 3.995216 +9 0 +10 4.002414 +11 3.993952 +12 0 +13 4.003314 +14 3.992289 +15 0 +16 4.004466 +17 3.990122 +18 0 +19 4.006742 +20 3.98681 +21 0 +22 4.010564 +23 3.980829 +24 0 +25 4.014758 +26 3.968363 +27 0 +28 4.018688 +29 3.937072 +30 0 +31 4.018556 +32 3.820759 +33 0 +34 4.005945 +35 3.02509 +36 0 +37 32.98621 +38 14.38599 +39 28.70477 +40 0 +41 14.11514 +42 28.59962 +43 0 +44 13.8533 +45 28.45967 +46 0 +47 13.78551 +48 28.41662 +49 0 +50 13.8025 +51 28.41872 +52 0 +53 13.81267 +54 28.41932 +55 0 +56 13.82944 +57 28.42963 +58 0 +59 13.83534 +60 28.44645 + +Charge difference profile (A^-1): +1 -0.0009440975 +2 0.002118011 +3 0 +4 -0.001415925 +5 0.002696019 +6 0 +7 -0.002035945 +8 0.003582245 +9 0 +10 -0.003557321 +11 0.004832721 +12 0 +13 -0.004466005 +14 0.006509901 +15 0 +16 -0.005608518 +17 0.008662467 +18 0 +19 -0.007893539 +20 0.01198895 +21 0 +22 -0.01170696 +23 0.01795557 +24 0 +25 -0.01590943 +26 0.03043597 +27 0 +28 -0.01983128 +29 0.06171262 +30 0 +31 -0.01970724 +32 0.1780395 +33 0 +34 -0.007087448 +35 0.9736945 +36 0 +37 -4.563641 +38 -0.5696897 +39 -0.2793831 +40 0 +41 -0.3047925 +42 -0.1770506 +43 0 +44 -0.0369951 +45 -0.03427644 +46 0 +47 0.02483741 +48 0.005948655 +49 0 +50 0.01380226 +51 0.006664495 +52 0 +53 -0.00231865 +54 0.00325485 +55 0 +56 -0.01314148 +57 -0.004238227 +58 0 +59 -0.0249919 +60 -0.02387829 + + +Inner cycle number 1: +Max det_pot = 0.005234325 + +Inner cycle number 2: +Max det_pot = 0.001024292 + +Inner cycle number 3: +Max det_pot = 0.0009257791 + +Inner cycle number 4: +Max det_pot = 0.0008364241 + +Inner cycle number 5: +Max det_pot = 0.0007554131 + +Inner cycle number 6: +Max det_pot = 0.000682018 + +Inner cycle number 7: +Max det_pot = 0.0006155654 + +Inner cycle number 8: +Max det_pot = 0.0005554337 + +Inner cycle number 9: +Max det_pot = 0.0005010503 + +Inner cycle number 10: +Max det_pot = 0.0004648561 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.000295145 +1 0.0003785966 +2 0.0003630974 +3 0.0004234526 +4 0.0007025017 +5 0.0008376892 +6 0.001061594 +7 0.001583086 +8 0.001899559 +9 0.002325283 +10 0.003224007 +11 0.003818165 +12 0.004534741 +13 0.005819852 +14 0.006610021 +15 0.007487441 +16 0.008983285 +17 0.009584095 +18 0.01009792 +19 0.01122143 +20 0.01055686 +21 0.00933836 +22 0.008536809 +23 0.004110522 +24 -0.001824974 +25 -0.008025447 +26 -0.02132494 +27 -0.0377341 +28 -0.05576581 +29 -0.08737058 +30 -0.1243002 +31 -0.1651767 +32 -0.2355025 +33 -0.3135014 +34 -0.3991981 +35 -0.6076914 +36 -0.9673423 +37 -0.6915668 +38 -0.4087809 +39 -0.3071056 +40 -0.2054303 +41 -0.106179 +42 -0.06956185 +43 -0.03294467 +44 -0.01052388 +45 -0.002727338 +46 0.005069203 +47 0.004855496 +48 0.003964296 +49 0.003073096 +50 0.0005441338 +51 -0.001305407 +52 -0.003154948 +53 -0.003878587 +54 -0.006145331 +55 -0.008412076 +56 -0.008747889 +57 -0.01211343 +58 -0.01547897 +59 -0.01536582 +Maximum potential change = 0.0007481531 +Maximum charge distribution change = 0.001862815 + +Current early stop count is: 0 + +Starting outer iteration number: 687 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999795 +2 3.996679 +3 0 +4 4.000276 +5 3.996087 +6 0 +7 4.000888 +8 3.995215 +9 0 +10 4.002419 +11 3.993952 +12 0 +13 4.003321 +14 3.99229 +15 0 +16 4.004475 +17 3.990125 +18 0 +19 4.006754 +20 3.986813 +21 0 +22 4.010577 +23 3.980832 +24 0 +25 4.01477 +26 3.96836 +27 0 +28 4.018696 +29 3.937056 +30 0 +31 4.018554 +32 3.82071 +33 0 +34 4.005931 +35 3.024986 +36 0 +37 32.98453 +38 14.38458 +39 28.70435 +40 0 +41 14.11503 +42 28.59966 +43 0 +44 13.85337 +45 28.45973 +46 0 +47 13.78553 +48 28.41664 +49 0 +50 13.80248 +51 28.41872 +52 0 +53 13.81265 +54 28.41931 +55 0 +56 13.82943 +57 28.42962 +58 0 +59 13.83533 +60 28.44644 + +Charge difference profile (A^-1): +1 -0.0009466854 +2 0.002119618 +3 0 +4 -0.001418817 +5 0.002697523 +6 0 +7 -0.002039467 +8 0.003583258 +9 0 +10 -0.003561902 +11 0.004832579 +12 0 +13 -0.004472424 +14 0.006508529 +15 0 +16 -0.005617441 +17 0.008659778 +18 0 +19 -0.007905162 +20 0.01198523 +21 0 +22 -0.01172037 +23 0.0179525 +24 0 +25 -0.01592212 +26 0.0304385 +27 0 +28 -0.01983904 +29 0.06172917 +30 0 +31 -0.0197054 +32 0.1780887 +33 0 +34 -0.007073876 +35 0.9737986 +36 0 +37 -4.561957 +38 -0.5682826 +39 -0.2789657 +40 0 +41 -0.3046795 +42 -0.1770892 +43 0 +44 -0.03706626 +45 -0.03434133 +46 0 +47 0.0248213 +48 0.005927439 +49 0 +50 0.01381852 +51 0.006667955 +52 0 +53 -0.002298158 +54 0.003262311 +55 0 +56 -0.01312578 +57 -0.004230686 +58 0 +59 -0.02497773 +60 -0.02386964 + + +Inner cycle number 1: +Max det_pot = 0.005230217 + +Inner cycle number 2: +Max det_pot = 0.001022568 + +Inner cycle number 3: +Max det_pot = 0.0009242144 + +Inner cycle number 4: +Max det_pot = 0.000835005 + +Inner cycle number 5: +Max det_pot = 0.000754127 + +Inner cycle number 6: +Max det_pot = 0.0006808532 + +Inner cycle number 7: +Max det_pot = 0.0006145111 + +Inner cycle number 8: +Max det_pot = 0.00055448 + +Inner cycle number 9: +Max det_pot = 0.000500188 + +Inner cycle number 10: +Max det_pot = 0.0004646183 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0002992712 +1 0.0003828768 +2 0.000367416 +3 0.0004278501 +4 0.0007073031 +5 0.0008427385 +6 0.00106689 +7 0.00158896 +8 0.001905764 +9 0.002331696 +10 0.00323091 +11 0.003825081 +12 0.004541254 +13 0.005826073 +14 0.006614844 +15 0.007489865 +16 0.008983007 +17 0.009578819 +18 0.01008569 +19 0.01120123 +20 0.01052467 +21 0.009291061 +22 0.008472451 +23 0.004023307 +24 -0.001939074 +25 -0.008169039 +26 -0.02150482 +27 -0.03795405 +28 -0.05602812 +29 -0.08768104 +30 -0.1246602 +31 -0.1655864 +32 -0.2359642 +33 -0.3140111 +34 -0.3997506 +35 -0.6082878 +36 -0.9680144 +37 -0.692128 +38 -0.4093249 +39 -0.3075439 +40 -0.2057628 +41 -0.1064089 +42 -0.06972875 +43 -0.03304864 +44 -0.01057405 +45 -0.002757301 +46 0.005059448 +47 0.00485706 +48 0.003968757 +49 0.003080455 +50 0.0005491055 +51 -0.001301615 +52 -0.003152336 +53 -0.003880273 +54 -0.006148839 +55 -0.008417405 +56 -0.008756747 +57 -0.01212336 +58 -0.01548997 +59 -0.01537872 +Maximum potential change = 0.0007468825 +Maximum charge distribution change = 0.001870933 + +Current early stop count is: 0 + +Starting outer iteration number: 688 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999798 +2 3.996677 +3 0 +4 4.000279 +5 3.996086 +6 0 +7 4.000891 +8 3.995214 +9 0 +10 4.002424 +11 3.993952 +12 0 +13 4.003327 +14 3.992292 +15 0 +16 4.004483 +17 3.990128 +18 0 +19 4.006765 +20 3.986817 +21 0 +22 4.010591 +23 3.980835 +24 0 +25 4.014783 +26 3.968358 +27 0 +28 4.018704 +29 3.937039 +30 0 +31 4.018552 +32 3.820661 +33 0 +34 4.005917 +35 3.024882 +36 0 +37 32.98284 +38 14.38317 +39 28.70394 +40 0 +41 14.11491 +42 28.5997 +43 0 +44 13.85344 +45 28.45979 +46 0 +47 13.78554 +48 28.41666 +49 0 +50 13.80247 +51 28.41872 +52 0 +53 13.81263 +54 28.4193 +55 0 +56 13.82941 +57 28.42961 +58 0 +59 13.83531 +60 28.44643 + +Charge difference profile (A^-1): +1 -0.0009492744 +2 0.002121188 +3 0 +4 -0.001421711 +5 0.002698981 +6 0 +7 -0.002042992 +8 0.003584218 +9 0 +10 -0.003566485 +11 0.004832388 +12 0 +13 -0.004478843 +14 0.006507105 +15 0 +16 -0.005626361 +17 0.008657028 +18 0 +19 -0.007916773 +20 0.01198145 +21 0 +22 -0.01173374 +23 0.01794939 +24 0 +25 -0.01593477 +26 0.03044098 +27 0 +28 -0.01984676 +29 0.06174567 +30 0 +31 -0.01970349 +32 0.1781378 +33 0 +34 -0.007060255 +35 0.9739025 +36 0 +37 -4.560266 +38 -0.5668723 +39 -0.2785468 +40 0 +41 -0.3045653 +42 -0.1771272 +43 0 +44 -0.0371372 +45 -0.03440614 +46 0 +47 0.02480517 +48 0.005906194 +49 0 +50 0.01383474 +51 0.006671394 +52 0 +53 -0.002277684 +54 0.003269763 +55 0 +56 -0.01311009 +57 -0.004223146 +58 0 +59 -0.02496358 +60 -0.02386099 + + +Inner cycle number 1: +Max det_pot = 0.005226101 + +Inner cycle number 2: +Max det_pot = 0.001020841 + +Inner cycle number 3: +Max det_pot = 0.0009226469 + +Inner cycle number 4: +Max det_pot = 0.0008335833 + +Inner cycle number 5: +Max det_pot = 0.0007528386 + +Inner cycle number 6: +Max det_pot = 0.0006796863 + +Inner cycle number 7: +Max det_pot = 0.0006134549 + +Inner cycle number 8: +Max det_pot = 0.0005535245 + +Inner cycle number 9: +Max det_pot = 0.0004993241 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003033973 +1 0.0003868823 +2 0.0003713023 +3 0.0004322262 +4 0.0007117921 +5 0.0008472803 +6 0.001072158 +7 0.001594447 +8 0.001911339 +9 0.002338065 +10 0.003237348 +11 0.003831277 +12 0.004547698 +13 0.005831852 +14 0.006619117 +15 0.007492193 +16 0.008982676 +17 0.009573938 +18 0.01007337 +19 0.01118223 +20 0.01049549 +21 0.009243746 +22 0.008412159 +23 0.003944545 +24 -0.002052918 +25 -0.008303331 +26 -0.02166693 +27 -0.03817316 +28 -0.05627311 +29 -0.08796042 +30 -0.1250185 +31 -0.1659684 +32 -0.2363793 +33 -0.314518 +34 -0.400268 +35 -0.608845 +36 -0.9686403 +37 -0.6926508 +38 -0.4098322 +39 -0.3079527 +40 -0.2060731 +41 -0.1066235 +42 -0.06988467 +43 -0.03314584 +44 -0.010621 +45 -0.002785359 +46 0.005050284 +47 0.004858492 +48 0.003972907 +49 0.003087321 +50 0.0005537528 +51 -0.001298068 +52 -0.003149889 +53 -0.003881839 +54 -0.006152107 +55 -0.008422374 +56 -0.008765011 +57 -0.01213263 +58 -0.01550024 +59 -0.01539076 +Maximum potential change = 0.0007005766 +Maximum charge distribution change = 0.001878978 + +Current early stop count is: 0 + +Starting outer iteration number: 689 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.9998 +2 3.996676 +3 0 +4 4.000282 +5 3.996084 +6 0 +7 4.000895 +8 3.995213 +9 0 +10 4.002428 +11 3.993953 +12 0 +13 4.003333 +14 3.992293 +15 0 +16 4.004492 +17 3.990131 +18 0 +19 4.006776 +20 3.986822 +21 0 +22 4.010602 +23 3.980841 +24 0 +25 4.014792 +26 3.96836 +27 0 +28 4.018705 +29 3.937031 +30 0 +31 4.01854 +32 3.820624 +33 0 +34 4.005892 +35 3.024793 +36 0 +37 32.98123 +38 14.38184 +39 28.70354 +40 0 +41 14.1148 +42 28.59973 +43 0 +44 13.85351 +45 28.45986 +46 0 +47 13.78556 +48 28.41668 +49 0 +50 13.80245 +51 28.41871 +52 0 +53 13.81261 +54 28.41929 +55 0 +56 13.8294 +57 28.4296 +58 0 +59 13.8353 +60 28.44642 + +Charge difference profile (A^-1): +1 -0.0009518025 +2 0.002122742 +3 0 +4 -0.00142457 +5 0.002700427 +6 0 +7 -0.002046475 +8 0.00358519 +9 0 +10 -0.00357099 +11 0.004832251 +12 0 +13 -0.004485066 +14 0.006505692 +15 0 +16 -0.00563479 +17 0.008654051 +18 0 +19 -0.007927259 +20 0.01197681 +21 0 +22 -0.01174481 +23 0.01794411 +24 0 +25 -0.01594316 +26 0.03043896 +27 0 +28 -0.0198475 +29 0.06175423 +30 0 +31 -0.01969158 +32 0.1781745 +33 0 +34 -0.007035057 +35 0.9739918 +36 0 +37 -4.55866 +38 -0.5655359 +39 -0.2781493 +40 0 +41 -0.3044559 +42 -0.1771625 +43 0 +44 -0.03720403 +45 -0.03446738 +46 0 +47 0.02478988 +48 0.005886063 +49 0 +50 0.01385004 +51 0.006674626 +52 0 +53 -0.002258333 +54 0.003276808 +55 0 +56 -0.01309524 +57 -0.004216012 +58 0 +59 -0.02495018 +60 -0.02385281 + + +Inner cycle number 1: +Max det_pot = 0.005187418 + +Inner cycle number 2: +Max det_pot = 0.001019218 + +Inner cycle number 3: +Max det_pot = 0.0009211742 + +Inner cycle number 4: +Max det_pot = 0.0008322477 + +Inner cycle number 5: +Max det_pot = 0.0007516282 + +Inner cycle number 6: +Max det_pot = 0.0006785901 + +Inner cycle number 7: +Max det_pot = 0.0006124628 + +Inner cycle number 8: +Max det_pot = 0.000552627 + +Inner cycle number 9: +Max det_pot = 0.0004985126 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003075 +1 0.0003909202 +2 0.0003752553 +3 0.0004365744 +4 0.0007163147 +5 0.0008518979 +6 0.001077388 +7 0.001599971 +8 0.001917001 +9 0.00234438 +10 0.003243818 +11 0.003837555 +12 0.004554068 +13 0.005837635 +14 0.006623411 +15 0.007494437 +16 0.008982263 +17 0.009568875 +18 0.010061 +19 0.01116296 +20 0.01046566 +21 0.009196555 +22 0.008351228 +23 0.003864247 +24 -0.00216623 +25 -0.008438836 +26 -0.02183198 +27 -0.038391 +28 -0.0565201 +29 -0.08824461 +30 -0.1253743 +31 -0.1663533 +32 -0.2368012 +33 -0.3150212 +34 -0.4007893 +35 -0.6094059 +36 -0.9692697 +37 -0.6931763 +38 -0.4103428 +39 -0.3083641 +40 -0.2063855 +41 -0.1068398 +42 -0.0700418 +43 -0.03324383 +44 -0.01066838 +45 -0.002813687 +46 0.005041005 +47 0.004859909 +48 0.003977069 +49 0.00309423 +50 0.0005584369 +51 -0.00129449 +52 -0.003147417 +53 -0.003883408 +54 -0.006155389 +55 -0.00842737 +56 -0.008773324 +57 -0.01214195 +58 -0.01551057 +59 -0.01540288 +Maximum potential change = 0.0006994534 +Maximum charge distribution change = 0.001784444 + +Current early stop count is: 0 + +Starting outer iteration number: 690 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999803 +2 3.996674 +3 0 +4 4.000285 +5 3.996083 +6 0 +7 4.000898 +8 3.995213 +9 0 +10 4.002433 +11 3.993953 +12 0 +13 4.00334 +14 3.992294 +15 0 +16 4.0045 +17 3.990134 +18 0 +19 4.006786 +20 3.986826 +21 0 +22 4.010613 +23 3.980846 +24 0 +25 4.0148 +26 3.968362 +27 0 +28 4.018705 +29 3.937022 +30 0 +31 4.018528 +32 3.820588 +33 0 +34 4.005868 +35 3.024704 +36 0 +37 32.97963 +38 14.38051 +39 28.70314 +40 0 +41 14.11469 +42 28.59977 +43 0 +44 13.85357 +45 28.45992 +46 0 +47 13.78557 +48 28.4167 +49 0 +50 13.80244 +51 28.41871 +52 0 +53 13.81259 +54 28.41929 +55 0 +56 13.82938 +57 28.4296 +58 0 +59 13.83528 +60 28.44641 + +Charge difference profile (A^-1): +1 -0.000954319 +2 0.002124246 +3 0 +4 -0.001427415 +5 0.002701813 +6 0 +7 -0.00204994 +8 0.003586098 +9 0 +10 -0.003575469 +11 0.004832058 +12 0 +13 -0.004491253 +14 0.006504226 +15 0 +16 -0.005643169 +17 0.008651021 +18 0 +19 -0.007937681 +20 0.01197213 +21 0 +22 -0.01175581 +23 0.01793883 +24 0 +25 -0.01595152 +26 0.03043696 +27 0 +28 -0.01984832 +29 0.06176279 +30 0 +31 -0.01967994 +32 0.1782111 +33 0 +34 -0.007010381 +35 0.9740809 +36 0 +37 -4.557057 +38 -0.5642044 +39 -0.2777527 +40 0 +41 -0.304346 +42 -0.1771971 +43 0 +44 -0.03727026 +45 -0.0345282 +46 0 +47 0.02477464 +48 0.00586602 +49 0 +50 0.01386523 +51 0.00667782 +52 0 +53 -0.002239109 +54 0.003283804 +55 0 +56 -0.01308048 +57 -0.004208919 +58 0 +59 -0.02493687 +60 -0.02384469 + + +Inner cycle number 1: +Max det_pot = 0.005153429 + +Inner cycle number 2: +Max det_pot = 0.0010176 + +Inner cycle number 3: +Max det_pot = 0.0009197056 + +Inner cycle number 4: +Max det_pot = 0.0008309158 + +Inner cycle number 5: +Max det_pot = 0.0007504212 + +Inner cycle number 6: +Max det_pot = 0.000677497 + +Inner cycle number 7: +Max det_pot = 0.0006114734 + +Inner cycle number 8: +Max det_pot = 0.000551732 + +Inner cycle number 9: +Max det_pot = 0.0004977034 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003115844 +1 0.0003949622 +2 0.0003792269 +3 0.0004408997 +4 0.000720839 +5 0.0008565346 +6 0.001082586 +7 0.001605491 +8 0.00192268 +9 0.00235065 +10 0.003250275 +11 0.003843838 +12 0.004560371 +13 0.005843381 +14 0.00662767 +15 0.007496597 +16 0.00898177 +17 0.009563688 +18 0.01004857 +19 0.01114354 +20 0.01043553 +21 0.009149436 +22 0.008290084 +23 0.003783388 +24 -0.002279138 +25 -0.008574598 +26 -0.02199794 +27 -0.0386078 +28 -0.05676732 +29 -0.08853012 +30 -0.1257281 +31 -0.1667383 +32 -0.2372249 +33 -0.3155214 +34 -0.4013107 +35 -0.6099666 +36 -0.9698981 +37 -0.693701 +38 -0.410853 +39 -0.3087754 +40 -0.2066978 +41 -0.1070561 +42 -0.07019903 +43 -0.03334192 +44 -0.01071585 +45 -0.002842089 +46 0.005031675 +47 0.004861299 +48 0.003981216 +49 0.003101133 +50 0.0005631248 +51 -0.001290907 +52 -0.003144939 +53 -0.003884969 +54 -0.006158663 +55 -0.008432357 +56 -0.00878163 +57 -0.01215126 +58 -0.01552089 +59 -0.01541498 +Maximum potential change = 0.0006983334 +Maximum charge distribution change = 0.001781209 + +Current early stop count is: 0 + +Starting outer iteration number: 691 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999805 +2 3.996673 +3 0 +4 4.000287 +5 3.996082 +6 0 +7 4.000902 +8 3.995212 +9 0 +10 4.002437 +11 3.993953 +12 0 +13 4.003346 +14 3.992296 +15 0 +16 4.004509 +17 3.990137 +18 0 +19 4.006797 +20 3.986831 +21 0 +22 4.010624 +23 3.980851 +24 0 +25 4.014809 +26 3.968363 +27 0 +28 4.018707 +29 3.937013 +30 0 +31 4.018518 +32 3.82055 +33 0 +34 4.005844 +35 3.024614 +36 0 +37 32.97802 +38 14.37917 +39 28.70274 +40 0 +41 14.11458 +42 28.5998 +43 0 +44 13.85364 +45 28.45998 +46 0 +47 13.78559 +48 28.41672 +49 0 +50 13.80242 +51 28.41871 +52 0 +53 13.81257 +54 28.41928 +55 0 +56 13.82937 +57 28.42959 +58 0 +59 13.83527 +60 28.44641 + +Charge difference profile (A^-1): +1 -0.0009568297 +2 0.002125694 +3 0 +4 -0.001430248 +5 0.002703129 +6 0 +7 -0.002053392 +8 0.003586923 +9 0 +10 -0.003579932 +11 0.004831788 +12 0 +13 -0.004497423 +14 0.006502687 +15 0 +16 -0.005651543 +17 0.008647938 +18 0 +19 -0.00794814 +20 0.01196746 +21 0 +22 -0.01176695 +23 0.01793372 +24 0 +25 -0.01596023 +26 0.03043533 +27 0 +28 -0.01984982 +29 0.06177202 +30 0 +31 -0.01966943 +32 0.1782486 +33 0 +34 -0.0069872 +35 0.9741711 +36 0 +37 -4.555448 +38 -0.5628712 +39 -0.2773551 +40 0 +41 -0.304235 +42 -0.1772311 +43 0 +44 -0.03733625 +45 -0.03458892 +46 0 +47 0.0247594 +48 0.005845964 +49 0 +50 0.01388037 +51 0.006680993 +52 0 +53 -0.002219912 +54 0.00329079 +55 0 +56 -0.01306573 +57 -0.004201831 +58 0 +59 -0.02492357 +60 -0.02383658 + + +Inner cycle number 1: +Max det_pot = 0.005123546 + +Inner cycle number 2: +Max det_pot = 0.001015981 + +Inner cycle number 3: +Max det_pot = 0.000918236 + +Inner cycle number 4: +Max det_pot = 0.0008295831 + +Inner cycle number 5: +Max det_pot = 0.0007492134 + +Inner cycle number 6: +Max det_pot = 0.0006764032 + +Inner cycle number 7: +Max det_pot = 0.0006104834 + +Inner cycle number 8: +Max det_pot = 0.0005508365 + +Inner cycle number 9: +Max det_pot = 0.0004968937 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003156528 +1 0.0003990078 +2 0.0003832148 +3 0.000445205 +4 0.0007253645 +5 0.0008611879 +6 0.001087758 +7 0.001611009 +8 0.001928373 +9 0.002356877 +10 0.003256719 +11 0.003850123 +12 0.004566612 +13 0.005849089 +14 0.006631893 +15 0.007498677 +16 0.008981194 +17 0.00955838 +18 0.01003608 +19 0.01112398 +20 0.01040513 +21 0.009102357 +22 0.008228726 +23 0.003702018 +24 -0.002391717 +25 -0.008710615 +26 -0.02216473 +27 -0.03882372 +28 -0.05701477 +29 -0.08881678 +30 -0.1260802 +31 -0.1671234 +32 -0.2376499 +33 -0.3160189 +34 -0.4018322 +35 -0.610527 +36 -0.9705254 +37 -0.6942248 +38 -0.4113628 +39 -0.3091864 +40 -0.20701 +41 -0.1072726 +42 -0.07035635 +43 -0.03344011 +44 -0.01076342 +45 -0.002870564 +46 0.005022293 +47 0.004862663 +48 0.003985347 +49 0.003108031 +50 0.0005678165 +51 -0.001287319 +52 -0.003142454 +53 -0.003886522 +54 -0.006161929 +55 -0.008437337 +56 -0.008789927 +57 -0.01216057 +58 -0.0155312 +59 -0.01542707 +Maximum potential change = 0.0006972128 +Maximum charge distribution change = 0.00178706 + +Current early stop count is: 0 + +Starting outer iteration number: 692 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999808 +2 3.996672 +3 0 +4 4.00029 +5 3.996081 +6 0 +7 4.000905 +8 3.995211 +9 0 +10 4.002442 +11 3.993953 +12 0 +13 4.003352 +14 3.992298 +15 0 +16 4.004517 +17 3.99014 +18 0 +19 4.006807 +20 3.986836 +21 0 +22 4.010635 +23 3.980856 +24 0 +25 4.014818 +26 3.968365 +27 0 +28 4.018709 +29 3.937003 +30 0 +31 4.018508 +32 3.820512 +33 0 +34 4.005823 +35 3.024523 +36 0 +37 32.9764 +38 14.37784 +39 28.70234 +40 0 +41 14.11447 +42 28.59983 +43 0 +44 13.8537 +45 28.46004 +46 0 +47 13.7856 +48 28.41674 +49 0 +50 13.80241 +51 28.4187 +52 0 +53 13.81255 +54 28.41927 +55 0 +56 13.82935 +57 28.42958 +58 0 +59 13.83526 +60 28.4464 + +Charge difference profile (A^-1): +1 -0.0009593362 +2 0.002127066 +3 0 +4 -0.001433073 +5 0.002704345 +6 0 +7 -0.002056833 +8 0.003587626 +9 0 +10 -0.003584382 +11 0.004831404 +12 0 +13 -0.004503581 +14 0.006501033 +15 0 +16 -0.005659918 +17 0.008644747 +18 0 +19 -0.007958641 +20 0.01196273 +21 0 +22 -0.01177823 +23 0.01792868 +24 0 +25 -0.01596928 +26 0.03043397 +27 0 +28 -0.01985199 +29 0.06178179 +30 0 +31 -0.01965999 +32 0.178287 +33 0 +34 -0.006965406 +35 0.9742622 +36 0 +37 -4.553834 +38 -0.5615354 +39 -0.2769562 +40 0 +41 -0.3041229 +42 -0.1772646 +43 0 +44 -0.03740203 +45 -0.03464956 +46 0 +47 0.02474413 +48 0.005825885 +49 0 +50 0.01389548 +51 0.006684146 +52 0 +53 -0.002200735 +54 0.003297766 +55 0 +56 -0.013051 +57 -0.004194746 +58 0 +59 -0.02491028 +60 -0.02382847 + + +Inner cycle number 1: +Max det_pot = 0.005097204 + +Inner cycle number 2: +Max det_pot = 0.00101436 + +Inner cycle number 3: +Max det_pot = 0.0009167648 + +Inner cycle number 4: +Max det_pot = 0.0008282488 + +Inner cycle number 5: +Max det_pot = 0.0007480043 + +Inner cycle number 6: +Max det_pot = 0.0006753082 + +Inner cycle number 7: +Max det_pot = 0.0006094924 + +Inner cycle number 8: +Max det_pot = 0.00054994 + +Inner cycle number 9: +Max det_pot = 0.0004960832 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003197068 +1 0.0004030566 +2 0.0003872173 +3 0.000449493 +4 0.0007298908 +5 0.0008658555 +6 0.001092904 +7 0.001616523 +8 0.001934078 +9 0.002363066 +10 0.003263147 +11 0.003856406 +12 0.004572794 +13 0.005854757 +14 0.006636078 +15 0.007500679 +16 0.008980535 +17 0.009552955 +18 0.01002351 +19 0.01110427 +20 0.01037447 +21 0.009055292 +22 0.008167156 +23 0.003620179 +24 -0.002504034 +25 -0.008846884 +26 -0.02233226 +27 -0.03903888 +28 -0.05726243 +29 -0.08910446 +30 -0.1264307 +31 -0.1675086 +32 -0.2380762 +33 -0.3165139 +34 -0.4023537 +35 -0.6110869 +36 -0.9711518 +37 -0.6947477 +38 -0.4118722 +39 -0.3095971 +40 -0.2073221 +41 -0.1074891 +42 -0.07051377 +43 -0.03353841 +44 -0.01081108 +45 -0.002899111 +46 0.005012861 +47 0.004864001 +48 0.003989461 +49 0.003114922 +50 0.000572512 +51 -0.001283725 +52 -0.003139963 +53 -0.003888066 +54 -0.006165187 +55 -0.008442309 +56 -0.008798216 +57 -0.01216986 +58 -0.01554151 +59 -0.01543915 +Maximum potential change = 0.000696091 +Maximum charge distribution change = 0.001793757 + +Current early stop count is: 0 + +Starting outer iteration number: 693 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99981 +2 3.99667 +3 0 +4 4.000293 +5 3.99608 +6 0 +7 4.000909 +8 3.995211 +9 0 +10 4.002446 +11 3.993954 +12 0 +13 4.003358 +14 3.9923 +15 0 +16 4.004525 +17 3.990144 +18 0 +19 4.006818 +20 3.986841 +21 0 +22 4.010647 +23 3.980862 +24 0 +25 4.014827 +26 3.968366 +27 0 +28 4.018712 +29 3.936994 +30 0 +31 4.0185 +32 3.820474 +33 0 +34 4.005802 +35 3.024432 +36 0 +37 32.97478 +38 14.3765 +39 28.70194 +40 0 +41 14.11436 +42 28.59987 +43 0 +44 13.85377 +45 28.4601 +46 0 +47 13.78562 +48 28.41676 +49 0 +50 13.80239 +51 28.4187 +52 0 +53 13.81253 +54 28.41927 +55 0 +56 13.82934 +57 28.42958 +58 0 +59 13.83524 +60 28.44639 + +Charge difference profile (A^-1): +1 -0.0009618418 +2 0.002128236 +3 0 +4 -0.001435896 +5 0.002705263 +6 0 +7 -0.002060274 +8 0.003587927 +9 0 +10 -0.003588824 +11 0.004830634 +12 0 +13 -0.004509733 +14 0.006498968 +15 0 +16 -0.005668305 +17 0.008641072 +18 0 +19 -0.007969192 +20 0.01195742 +21 0 +22 -0.01178965 +23 0.01792321 +24 0 +25 -0.01597864 +26 0.03043214 +27 0 +28 -0.01985475 +29 0.06179127 +30 0 +31 -0.01965153 +32 0.178325 +33 0 +34 -0.006944827 +35 0.9743532 +36 0 +37 -4.552214 +38 -0.5601972 +39 -0.2765561 +40 0 +41 -0.3040097 +42 -0.1772976 +43 0 +44 -0.0374676 +45 -0.03471012 +46 0 +47 0.02472885 +48 0.005805782 +49 0 +50 0.01391055 +51 0.006687275 +52 0 +53 -0.002181585 +54 0.003304731 +55 0 +56 -0.01303628 +57 -0.004187671 +58 0 +59 -0.024897 +60 -0.02382037 + + +Inner cycle number 1: +Max det_pot = 0.005073916 + +Inner cycle number 2: +Max det_pot = 0.001012737 + +Inner cycle number 3: +Max det_pot = 0.0009152919 + +Inner cycle number 4: +Max det_pot = 0.0008269131 + +Inner cycle number 5: +Max det_pot = 0.0007467938 + +Inner cycle number 6: +Max det_pot = 0.0006742119 + +Inner cycle number 7: +Max det_pot = 0.0006085002 + +Inner cycle number 8: +Max det_pot = 0.0005490425 + +Inner cycle number 9: +Max det_pot = 0.0004952717 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003237482 +1 0.0004071078 +2 0.0003912326 +3 0.0004537658 +4 0.0007344168 +5 0.0008705353 +6 0.001098029 +7 0.001622032 +8 0.001939791 +9 0.002369221 +10 0.003269559 +11 0.003862684 +12 0.00457892 +13 0.005860385 +14 0.006640222 +15 0.007502602 +16 0.008979791 +17 0.009547415 +18 0.01001087 +19 0.01108442 +20 0.01034357 +21 0.009008216 +22 0.00810537 +23 0.003537907 +24 -0.002616148 +25 -0.008983404 +26 -0.02250044 +27 -0.0392534 +28 -0.05751031 +29 -0.08939301 +30 -0.1267799 +31 -0.1678938 +32 -0.2385036 +33 -0.3170069 +34 -0.402875 +35 -0.6116464 +36 -0.9717772 +37 -0.6952698 +38 -0.4123813 +39 -0.3100077 +40 -0.207634 +41 -0.1077058 +42 -0.07067129 +43 -0.03363681 +44 -0.01085884 +45 -0.002927732 +46 0.005003377 +47 0.004865312 +48 0.00399356 +49 0.003121808 +50 0.0005772113 +51 -0.001280126 +52 -0.003137464 +53 -0.003889602 +54 -0.006168437 +55 -0.008447272 +56 -0.008806497 +57 -0.01217915 +58 -0.0155518 +59 -0.01545122 +Maximum potential change = 0.000694968 +Maximum charge distribution change = 0.001800376 + +Current early stop count is: 0 + +Starting outer iteration number: 694 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999813 +2 3.99667 +3 0 +4 4.000296 +5 3.99608 +6 0 +7 4.000912 +8 3.995212 +9 0 +10 4.00245 +11 3.993957 +12 0 +13 4.003364 +14 3.992303 +15 0 +16 4.004534 +17 3.99015 +18 0 +19 4.006828 +20 3.986849 +21 0 +22 4.010658 +23 3.98087 +24 0 +25 4.014837 +26 3.968372 +27 0 +28 4.018715 +29 3.936988 +30 0 +31 4.018492 +32 3.82044 +33 0 +34 4.005783 +35 3.024345 +36 0 +37 32.97316 +38 14.37516 +39 28.70154 +40 0 +41 14.11424 +42 28.5999 +43 0 +44 13.85383 +45 28.46016 +46 0 +47 13.78563 +48 28.41678 +49 0 +50 13.80238 +51 28.4187 +52 0 +53 13.81251 +54 28.41926 +55 0 +56 13.82932 +57 28.42957 +58 0 +59 13.83523 +60 28.44638 + +Charge difference profile (A^-1): +1 -0.0009643693 +2 0.002128638 +3 0 +4 -0.001438748 +5 0.00270499 +6 0 +7 -0.002063759 +8 0.003586581 +9 0 +10 -0.003593292 +11 0.004828287 +12 0 +13 -0.004515918 +14 0.006495183 +15 0 +16 -0.005676766 +17 0.008635264 +18 0 +19 -0.007979854 +20 0.0119493 +21 0 +22 -0.01180124 +23 0.01791508 +24 0 +25 -0.01598833 +26 0.03042674 +27 0 +28 -0.01985818 +29 0.06179707 +30 0 +31 -0.01964406 +32 0.1783586 +33 0 +34 -0.006925389 +35 0.9744404 +36 0 +37 -4.550588 +38 -0.5588569 +39 -0.2761549 +40 0 +41 -0.3038954 +42 -0.1773301 +43 0 +44 -0.03753301 +45 -0.03477063 +46 0 +47 0.02471352 +48 0.005785666 +49 0 +50 0.01392569 +51 0.006690448 +52 0 +53 -0.002162443 +54 0.003311671 +55 0 +56 -0.01302165 +57 -0.004180648 +58 0 +59 -0.02488376 +60 -0.02381229 + + +Inner cycle number 1: +Max det_pot = 0.005053279 + +Inner cycle number 2: +Max det_pot = 0.001011112 + +Inner cycle number 3: +Max det_pot = 0.0009138174 + +Inner cycle number 4: +Max det_pot = 0.0008255759 + +Inner cycle number 5: +Max det_pot = 0.000745582 + +Inner cycle number 6: +Max det_pot = 0.0006731146 + +Inner cycle number 7: +Max det_pot = 0.000607507 + +Inner cycle number 8: +Max det_pot = 0.0005481441 + +Inner cycle number 9: +Max det_pot = 0.0004944595 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003277777 +1 0.0004111585 +2 0.000395259 +3 0.0004580248 +4 0.0007389383 +5 0.0008752252 +6 0.001103133 +7 0.001627529 +8 0.001945511 +9 0.002375343 +10 0.003275949 +11 0.003868955 +12 0.004584994 +13 0.005865965 +14 0.006644325 +15 0.007504449 +16 0.008978954 +17 0.009541762 +18 0.009998138 +19 0.0110644 +20 0.01031244 +21 0.008961109 +22 0.008043359 +23 0.003455233 +24 -0.002728111 +25 -0.009120187 +26 -0.02266923 +27 -0.03946738 +28 -0.05775841 +29 -0.08968234 +30 -0.1271279 +31 -0.1682791 +32 -0.2389318 +33 -0.317498 +34 -0.4033961 +35 -0.6122054 +36 -0.9724015 +37 -0.6957909 +38 -0.41289 +39 -0.310418 +40 -0.2079459 +41 -0.1079225 +42 -0.0708289 +43 -0.03373531 +44 -0.01090669 +45 -0.002956425 +46 0.004993843 +47 0.004866596 +48 0.003997642 +49 0.003128687 +50 0.0005819143 +51 -0.001276522 +52 -0.003134959 +53 -0.00389113 +54 -0.006171679 +55 -0.008452228 +56 -0.00881477 +57 -0.01218842 +58 -0.01556208 +59 -0.01546328 +Maximum potential change = 0.0006938439 +Maximum charge distribution change = 0.001806425 + +Current early stop count is: 0 + +Starting outer iteration number: 695 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999815 +2 3.996668 +3 0 +4 4.000299 +5 3.996077 +6 0 +7 4.000916 +8 3.99521 +9 0 +10 4.002455 +11 3.993955 +12 0 +13 4.00337 +14 3.992303 +15 0 +16 4.004542 +17 3.99015 +18 0 +19 4.006839 +20 3.98685 +21 0 +22 4.01067 +23 3.980871 +24 0 +25 4.014846 +26 3.968367 +27 0 +28 4.018719 +29 3.936971 +30 0 +31 4.018485 +32 3.820393 +33 0 +34 4.005764 +35 3.024246 +36 0 +37 32.97152 +38 14.37381 +39 28.70114 +40 0 +41 14.11413 +42 28.59993 +43 0 +44 13.8539 +45 28.46022 +46 0 +47 13.78565 +48 28.4168 +49 0 +50 13.80236 +51 28.4187 +52 0 +53 13.81249 +54 28.41925 +55 0 +56 13.82931 +57 28.42956 +58 0 +59 13.83522 +60 28.44637 + +Charge difference profile (A^-1): +1 -0.0009668471 +2 0.002130746 +3 0 +4 -0.001441523 +5 0.002707438 +6 0 +7 -0.002067128 +8 0.00358907 +9 0 +10 -0.003597683 +11 0.004829627 +12 0 +13 -0.00452201 +14 0.006495445 +15 0 +16 -0.005685064 +17 0.008634573 +18 0 +19 -0.007990366 +20 0.01194818 +21 0 +22 -0.01181277 +23 0.01791399 +24 0 +25 -0.01599807 +26 0.03043121 +27 0 +28 -0.01986166 +29 0.06181371 +30 0 +31 -0.01963687 +32 0.1784057 +33 0 +34 -0.006906543 +35 0.9745392 +36 0 +37 -4.548955 +38 -0.5575133 +39 -0.2757522 +40 0 +41 -0.3037799 +42 -0.1773621 +43 0 +44 -0.03759821 +45 -0.03483108 +46 0 +47 0.02469815 +48 0.005765509 +49 0 +50 0.01394068 +51 0.006693542 +52 0 +53 -0.002143266 +54 0.003318651 +55 0 +56 -0.01300683 +57 -0.004173511 +58 0 +59 -0.02487048 +60 -0.02380421 + + +Inner cycle number 1: +Max det_pot = 0.005034852 + +Inner cycle number 2: +Max det_pot = 0.001009484 + +Inner cycle number 3: +Max det_pot = 0.00091234 + +Inner cycle number 4: +Max det_pot = 0.0008242361 + +Inner cycle number 5: +Max det_pot = 0.0007443679 + +Inner cycle number 6: +Max det_pot = 0.000672015 + +Inner cycle number 7: +Max det_pot = 0.0006065118 + +Inner cycle number 8: +Max det_pot = 0.0005472439 + +Inner cycle number 9: +Max det_pot = 0.0004936456 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003317979 +1 0.000415215 +2 0.0003992957 +3 0.000462273 +4 0.0007434654 +5 0.0008799245 +6 0.001108221 +7 0.00163303 +8 0.001951236 +9 0.002381436 +10 0.003282332 +11 0.003875217 +12 0.004591018 +13 0.005871513 +14 0.006648385 +15 0.007506222 +16 0.008978042 +17 0.009536 +18 0.009985321 +19 0.01104425 +20 0.01028108 +21 0.008913955 +22 0.007981151 +23 0.003372186 +24 -0.002839965 +25 -0.009257193 +26 -0.02283855 +27 -0.03968092 +28 -0.05800668 +29 -0.08997234 +30 -0.1274749 +31 -0.1686644 +32 -0.2393607 +33 -0.3179874 +34 -0.4039169 +35 -0.6127639 +36 -0.9730248 +37 -0.6963111 +38 -0.4133983 +39 -0.310828 +40 -0.2082577 +41 -0.1081393 +42 -0.0709866 +43 -0.03383391 +44 -0.01095464 +45 -0.002985191 +46 0.004984257 +47 0.004867854 +48 0.004001708 +49 0.003135561 +50 0.000586621 +51 -0.001272913 +52 -0.003132446 +53 -0.00389265 +54 -0.006174913 +55 -0.008457176 +56 -0.008823034 +57 -0.01219769 +58 -0.01557235 +59 -0.01547532 +Maximum potential change = 0.0006927175 +Maximum charge distribution change = 0.001814657 + +Current early stop count is: 0 + +Starting outer iteration number: 696 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999818 +2 3.996667 +3 0 +4 4.000301 +5 3.996076 +6 0 +7 4.000919 +8 3.995209 +9 0 +10 4.002459 +11 3.993955 +12 0 +13 4.003376 +14 3.992305 +15 0 +16 4.004551 +17 3.990153 +18 0 +19 4.006849 +20 3.986854 +21 0 +22 4.010682 +23 3.980875 +24 0 +25 4.014856 +26 3.968366 +27 0 +28 4.018723 +29 3.936958 +30 0 +31 4.018479 +32 3.82035 +33 0 +34 4.005746 +35 3.024151 +36 0 +37 32.96989 +38 14.37247 +39 28.70074 +40 0 +41 14.11401 +42 28.59996 +43 0 +44 13.85396 +45 28.46028 +46 0 +47 13.78566 +48 28.41682 +49 0 +50 13.80235 +51 28.41869 +52 0 +53 13.81247 +54 28.41924 +55 0 +56 13.82929 +57 28.42956 +58 0 +59 13.8352 +60 28.44637 + +Charge difference profile (A^-1): +1 -0.0009693373 +2 0.002132112 +3 0 +4 -0.001444317 +5 0.002708735 +6 0 +7 -0.00207053 +8 0.003589965 +9 0 +10 -0.003602088 +11 0.004829438 +12 0 +13 -0.004528123 +14 0.00649404 +15 0 +16 -0.005693421 +17 0.008631812 +18 0 +19 -0.008000964 +20 0.01194432 +21 0 +22 -0.01182443 +23 0.01791027 +24 0 +25 -0.01600806 +26 0.03043215 +27 0 +28 -0.01986565 +29 0.06182668 +30 0 +31 -0.01963045 +32 0.1784483 +33 0 +34 -0.006888535 +35 0.9746341 +36 0 +37 -4.547316 +38 -0.5561675 +39 -0.2753483 +40 0 +41 -0.3036633 +42 -0.1773936 +43 0 +44 -0.03766318 +45 -0.03489144 +46 0 +47 0.02468279 +48 0.005745332 +49 0 +50 0.01395565 +51 0.006696614 +52 0 +53 -0.002124145 +54 0.003325604 +55 0 +56 -0.01299209 +57 -0.004166417 +58 0 +59 -0.02485722 +60 -0.02379614 + + +Inner cycle number 1: +Max det_pot = 0.005018383 + +Inner cycle number 2: +Max det_pot = 0.001007854 + +Inner cycle number 3: +Max det_pot = 0.0009108608 + +Inner cycle number 4: +Max det_pot = 0.0008228947 + +Inner cycle number 5: +Max det_pot = 0.0007431523 + +Inner cycle number 6: +Max det_pot = 0.0006709142 + +Inner cycle number 7: +Max det_pot = 0.0006055156 + +Inner cycle number 8: +Max det_pot = 0.0005463427 + +Inner cycle number 9: +Max det_pot = 0.0004928308 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003358095 +1 0.0004192738 +2 0.0004033415 +3 0.0004665113 +4 0.0007479928 +5 0.0008846315 +6 0.001113293 +7 0.001638527 +8 0.001956964 +9 0.002387501 +10 0.003288698 +11 0.003881469 +12 0.004596996 +13 0.005877021 +14 0.006652402 +15 0.007507921 +16 0.008977045 +17 0.009530129 +18 0.009972412 +19 0.01102396 +20 0.01024951 +21 0.008866737 +22 0.007918734 +23 0.003288791 +24 -0.002951748 +25 -0.009394438 +26 -0.02300837 +27 -0.03989407 +28 -0.05825513 +29 -0.09026293 +30 -0.1278211 +31 -0.1690497 +32 -0.2397903 +33 -0.3184753 +34 -0.4044374 +35 -0.6133217 +36 -0.9736472 +37 -0.6968304 +38 -0.4139063 +39 -0.3112379 +40 -0.2085694 +41 -0.1083562 +42 -0.07114441 +43 -0.03393261 +44 -0.01100268 +45 -0.00301403 +46 0.004974621 +47 0.004869086 +48 0.004005757 +49 0.003142428 +50 0.0005913315 +51 -0.001269298 +52 -0.003129927 +53 -0.003894161 +54 -0.006178138 +55 -0.008462115 +56 -0.00883129 +57 -0.01220695 +58 -0.01558261 +59 -0.01548736 +Maximum potential change = 0.0006915899 +Maximum charge distribution change = 0.001820621 + +Current early stop count is: 0 + +Starting outer iteration number: 697 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99982 +2 3.996665 +3 0 +4 4.000304 +5 3.996075 +6 0 +7 4.000922 +8 3.995208 +9 0 +10 4.002464 +11 3.993956 +12 0 +13 4.003383 +14 3.992306 +15 0 +16 4.004559 +17 3.990156 +18 0 +19 4.00686 +20 3.986859 +21 0 +22 4.010693 +23 3.980879 +24 0 +25 4.014867 +26 3.968366 +27 0 +28 4.018727 +29 3.936946 +30 0 +31 4.018473 +32 3.820308 +33 0 +34 4.005728 +35 3.024057 +36 0 +37 32.96824 +38 14.37112 +39 28.70033 +40 0 +41 14.11389 +42 28.59999 +43 0 +44 13.85403 +45 28.46034 +46 0 +47 13.78568 +48 28.41684 +49 0 +50 13.80233 +51 28.41869 +52 0 +53 13.81245 +54 28.41924 +55 0 +56 13.82928 +57 28.42955 +58 0 +59 13.83519 +60 28.44636 + +Charge difference profile (A^-1): +1 -0.0009718304 +2 0.002133261 +3 0 +4 -0.001447116 +5 0.002709714 +6 0 +7 -0.002073938 +8 0.003590436 +9 0 +10 -0.003606494 +11 0.004828845 +12 0 +13 -0.004534239 +14 0.006492199 +15 0 +16 -0.005701791 +17 0.008628527 +18 0 +19 -0.008011595 +20 0.01193981 +21 0 +22 -0.01183618 +23 0.01790601 +24 0 +25 -0.01601823 +26 0.03043243 +27 0 +28 -0.01987 +29 0.06183905 +30 0 +31 -0.01962459 +32 0.1784902 +33 0 +34 -0.00687118 +35 0.9747284 +36 0 +37 -4.545672 +38 -0.5548195 +39 -0.2749432 +40 0 +41 -0.3035457 +42 -0.1774245 +43 0 +44 -0.03772795 +45 -0.03495173 +46 0 +47 0.02466741 +48 0.005725132 +49 0 +50 0.01397059 +51 0.006699673 +52 0 +53 -0.002105043 +54 0.003332545 +55 0 +56 -0.01297736 +57 -0.004159334 +58 0 +59 -0.02484396 +60 -0.02378807 + + +Inner cycle number 1: +Max det_pot = 0.005003593 + +Inner cycle number 2: +Max det_pot = 0.001006222 + +Inner cycle number 3: +Max det_pot = 0.0009093796 + +Inner cycle number 4: +Max det_pot = 0.0008215515 + +Inner cycle number 5: +Max det_pot = 0.0007419351 + +Inner cycle number 6: +Max det_pot = 0.000669812 + +Inner cycle number 7: +Max det_pot = 0.000604518 + +Inner cycle number 8: +Max det_pot = 0.0005454404 + +Inner cycle number 9: +Max det_pot = 0.000492015 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003398135 +1 0.0004233344 +2 0.0004073954 +3 0.0004707411 +4 0.0007525197 +5 0.000889345 +6 0.001118351 +7 0.001644019 +8 0.001962694 +9 0.002393542 +10 0.003295048 +11 0.003887709 +12 0.004602928 +13 0.005882487 +14 0.006656373 +15 0.007509547 +16 0.008975963 +17 0.009524151 +18 0.009959408 +19 0.01100351 +20 0.01021774 +21 0.008819441 +22 0.007856106 +23 0.003205066 +24 -0.003063496 +25 -0.00953192 +26 -0.02317864 +27 -0.04010692 +28 -0.05850377 +29 -0.09055405 +30 -0.1281664 +31 -0.1694351 +32 -0.2402203 +33 -0.3189618 +34 -0.4049574 +35 -0.6138789 +36 -0.9742685 +37 -0.6973488 +38 -0.4144139 +39 -0.3116475 +40 -0.208881 +41 -0.1085732 +42 -0.0713023 +43 -0.03403141 +44 -0.01105082 +45 -0.003042942 +46 0.004964933 +47 0.004870291 +48 0.00400979 +49 0.003149289 +50 0.0005960456 +51 -0.001265678 +52 -0.003127402 +53 -0.003895665 +54 -0.006181356 +55 -0.008467047 +56 -0.008839538 +57 -0.0122162 +58 -0.01559286 +59 -0.01549938 +Maximum potential change = 0.0006904608 +Maximum charge distribution change = 0.001826989 + +Current early stop count is: 0 + +Starting outer iteration number: 698 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999823 +2 3.996664 +3 0 +4 4.000307 +5 3.996074 +6 0 +7 4.000926 +8 3.995208 +9 0 +10 4.002468 +11 3.993957 +12 0 +13 4.003389 +14 3.992308 +15 0 +16 4.004567 +17 3.99016 +18 0 +19 4.006871 +20 3.986864 +21 0 +22 4.010705 +23 3.980883 +24 0 +25 4.014877 +26 3.968366 +27 0 +28 4.018732 +29 3.936933 +30 0 +31 4.018468 +32 3.820266 +33 0 +34 4.005711 +35 3.023962 +36 0 +37 32.96659 +38 14.36977 +39 28.69993 +40 0 +41 14.11377 +42 28.60002 +43 0 +44 13.85409 +45 28.4604 +46 0 +47 13.7857 +48 28.41687 +49 0 +50 13.80232 +51 28.41869 +52 0 +53 13.81243 +54 28.41923 +55 0 +56 13.82926 +57 28.42954 +58 0 +59 13.83518 +60 28.44635 + +Charge difference profile (A^-1): +1 -0.0009743242 +2 0.002134305 +3 0 +4 -0.001449915 +5 0.002710555 +6 0 +7 -0.002077347 +8 0.003590737 +9 0 +10 -0.003610898 +11 0.004828094 +12 0 +13 -0.004540352 +14 0.00649019 +15 0 +16 -0.005710167 +17 0.008625053 +18 0 +19 -0.008022248 +20 0.01193511 +21 0 +22 -0.01184798 +23 0.01790164 +24 0 +25 -0.01602854 +26 0.03043264 +27 0 +28 -0.01987463 +29 0.06185144 +30 0 +31 -0.01961918 +32 0.1785322 +33 0 +34 -0.006854366 +35 0.9748226 +36 0 +37 -4.544022 +38 -0.5534691 +39 -0.274537 +40 0 +41 -0.303427 +42 -0.1774549 +43 0 +44 -0.03779251 +45 -0.03501195 +46 0 +47 0.024652 +48 0.005704909 +49 0 +50 0.01398551 +51 0.006702717 +52 0 +53 -0.002085957 +54 0.003339478 +55 0 +56 -0.01296265 +57 -0.004152256 +58 0 +59 -0.02483071 +60 -0.02378001 + + +Inner cycle number 1: +Max det_pot = 0.004990246 + +Inner cycle number 2: +Max det_pot = 0.001004587 + +Inner cycle number 3: +Max det_pot = 0.0009078963 + +Inner cycle number 4: +Max det_pot = 0.0008202064 + +Inner cycle number 5: +Max det_pot = 0.0007407162 + +Inner cycle number 6: +Max det_pot = 0.0006687081 + +Inner cycle number 7: +Max det_pot = 0.000603519 + +Inner cycle number 8: +Max det_pot = 0.0005445368 + +Inner cycle number 9: +Max det_pot = 0.000491198 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003438107 +1 0.0004273962 +2 0.0004114563 +3 0.0004749634 +4 0.0007570458 +5 0.000894064 +6 0.001123397 +7 0.001649505 +8 0.001968424 +9 0.002399559 +10 0.003301381 +11 0.003893935 +12 0.004608816 +13 0.005887911 +14 0.006660299 +15 0.0075111 +16 0.008974794 +17 0.009518067 +18 0.009946306 +19 0.01098292 +20 0.01018577 +21 0.008772055 +22 0.007793269 +23 0.003121031 +24 -0.003175239 +25 -0.009669638 +26 -0.02334932 +27 -0.04031952 +28 -0.05875258 +29 -0.09084563 +30 -0.1285111 +31 -0.1698204 +32 -0.2406508 +33 -0.3194472 +34 -0.405477 +35 -0.6144355 +36 -0.9748887 +37 -0.6978664 +38 -0.4149211 +39 -0.3120568 +40 -0.2091925 +41 -0.1087903 +42 -0.07146029 +43 -0.03413031 +44 -0.01109905 +45 -0.003071927 +46 0.004955194 +47 0.004871469 +48 0.004013807 +49 0.003156145 +50 0.0006007633 +51 -0.001262053 +52 -0.003124869 +53 -0.00389716 +54 -0.006184565 +55 -0.00847197 +56 -0.008847777 +57 -0.01222544 +58 -0.0156031 +59 -0.0155114 +Maximum potential change = 0.0006893301 +Maximum charge distribution change = 0.001833393 + +Current early stop count is: 0 + +Starting outer iteration number: 699 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999825 +2 3.996663 +3 0 +4 4.00031 +5 3.996074 +6 0 +7 4.000929 +8 3.995208 +9 0 +10 4.002472 +11 3.993958 +12 0 +13 4.003395 +14 3.992311 +15 0 +16 4.004576 +17 3.990163 +18 0 +19 4.006881 +20 3.986868 +21 0 +22 4.010717 +23 3.980888 +24 0 +25 4.014887 +26 3.968366 +27 0 +28 4.018737 +29 3.936921 +30 0 +31 4.018463 +32 3.820224 +33 0 +34 4.005695 +35 3.023868 +36 0 +37 32.96494 +38 14.36842 +39 28.69952 +40 0 +41 14.11365 +42 28.60005 +43 0 +44 13.85416 +45 28.46046 +46 0 +47 13.78571 +48 28.41689 +49 0 +50 13.8023 +51 28.41868 +52 0 +53 13.81241 +54 28.41922 +55 0 +56 13.82925 +57 28.42953 +58 0 +59 13.83516 +60 28.44634 + +Charge difference profile (A^-1): +1 -0.000976819 +2 0.002135259 +3 0 +4 -0.001452714 +5 0.002711282 +6 0 +7 -0.002080757 +8 0.003590907 +9 0 +10 -0.003615301 +11 0.004827221 +12 0 +13 -0.004546465 +14 0.006488053 +15 0 +16 -0.005718546 +17 0.008621438 +18 0 +19 -0.008032918 +20 0.01193029 +21 0 +22 -0.01185983 +23 0.01789721 +24 0 +25 -0.01603897 +26 0.03043287 +27 0 +28 -0.01987949 +29 0.06186394 +30 0 +31 -0.01961417 +32 0.1785743 +33 0 +34 -0.006838009 +35 0.9749168 +36 0 +37 -4.542366 +38 -0.5521165 +39 -0.2741295 +40 0 +41 -0.3033072 +42 -0.1774849 +43 0 +44 -0.03785688 +45 -0.03507209 +46 0 +47 0.02463657 +48 0.005684663 +49 0 +50 0.01400041 +51 0.006705744 +52 0 +53 -0.002066887 +54 0.003346403 +55 0 +56 -0.01294795 +57 -0.004145179 +58 0 +59 -0.02481747 +60 -0.02377196 + + +Inner cycle number 1: +Max det_pot = 0.004978143 + +Inner cycle number 2: +Max det_pot = 0.001002951 + +Inner cycle number 3: +Max det_pot = 0.0009064109 + +Inner cycle number 4: +Max det_pot = 0.0008188593 + +Inner cycle number 5: +Max det_pot = 0.0007394956 + +Inner cycle number 6: +Max det_pot = 0.0006676028 + +Inner cycle number 7: +Max det_pot = 0.0006025186 + +Inner cycle number 8: +Max det_pot = 0.0005436319 + +Inner cycle number 9: +Max det_pot = 0.00049038 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003478019 +1 0.000431459 +2 0.0004155237 +3 0.0004791792 +4 0.0007615706 +5 0.0008987874 +6 0.001128431 +7 0.001654984 +8 0.001974154 +9 0.002405553 +10 0.003307697 +11 0.003900146 +12 0.004614662 +13 0.005893292 +14 0.006664177 +15 0.007512581 +16 0.008973538 +17 0.009511877 +18 0.009933102 +19 0.01096218 +20 0.0101536 +21 0.008724569 +22 0.007730224 +23 0.003036701 +24 -0.003287001 +25 -0.009807588 +26 -0.02352039 +27 -0.04053192 +28 -0.05900157 +29 -0.09113761 +30 -0.1288552 +31 -0.1702057 +32 -0.2410816 +33 -0.3199314 +34 -0.4059962 +35 -0.6149914 +36 -0.975508 +37 -0.698383 +38 -0.4154279 +39 -0.3124659 +40 -0.2095039 +41 -0.1090074 +42 -0.07161838 +43 -0.03422931 +44 -0.01114737 +45 -0.003100984 +46 0.004945405 +47 0.004872621 +48 0.004017807 +49 0.003162993 +50 0.0006054847 +51 -0.001258423 +52 -0.00312233 +53 -0.003898647 +54 -0.006187766 +55 -0.008476886 +56 -0.008856008 +57 -0.01223467 +58 -0.01561333 +59 -0.0155234 +Maximum potential change = 0.0006881979 +Maximum charge distribution change = 0.001839743 + +Current early stop count is: 0 + +Starting outer iteration number: 700 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999828 +2 3.996663 +3 0 +4 4.000313 +5 3.996073 +6 0 +7 4.000933 +8 3.995208 +9 0 +10 4.002477 +11 3.993959 +12 0 +13 4.003401 +14 3.992313 +15 0 +16 4.004584 +17 3.990167 +18 0 +19 4.006892 +20 3.986873 +21 0 +22 4.010729 +23 3.980892 +24 0 +25 4.014898 +26 3.968366 +27 0 +28 4.018742 +29 3.936908 +30 0 +31 4.018458 +32 3.820182 +33 0 +34 4.005679 +35 3.023774 +36 0 +37 32.96327 +38 14.36706 +39 28.69911 +40 0 +41 14.11353 +42 28.60008 +43 0 +44 13.85422 +45 28.46052 +46 0 +47 13.78573 +48 28.41691 +49 0 +50 13.80229 +51 28.41868 +52 0 +53 13.8124 +54 28.41922 +55 0 +56 13.82923 +57 28.42953 +58 0 +59 13.83515 +60 28.44633 + +Charge difference profile (A^-1): +1 -0.0009793152 +2 0.002136118 +3 0 +4 -0.001455516 +5 0.002711892 +6 0 +7 -0.002084168 +8 0.003590943 +9 0 +10 -0.003619704 +11 0.004826224 +12 0 +13 -0.004552578 +14 0.006485785 +15 0 +16 -0.005726929 +17 0.008617678 +18 0 +19 -0.008043602 +20 0.01192533 +21 0 +22 -0.01187172 +23 0.01789273 +24 0 +25 -0.01604951 +26 0.03043309 +27 0 +28 -0.01988457 +29 0.06187651 +30 0 +31 -0.01960951 +32 0.1786166 +33 0 +34 -0.006822041 +35 0.975011 +36 0 +37 -4.540705 +38 -0.5507616 +39 -0.2737209 +40 0 +41 -0.3031863 +42 -0.1775143 +43 0 +44 -0.03792103 +45 -0.03513217 +46 0 +47 0.02462112 +48 0.005664394 +49 0 +50 0.01401527 +51 0.006708754 +52 0 +53 -0.002047832 +54 0.00335332 +55 0 +56 -0.01293325 +57 -0.004138105 +58 0 +59 -0.02480424 +60 -0.02376391 + + +Inner cycle number 1: +Max det_pot = 0.00496711 + +Inner cycle number 2: +Max det_pot = 0.001001311 + +Inner cycle number 3: +Max det_pot = 0.0009049233 + +Inner cycle number 4: +Max det_pot = 0.0008175104 + +Inner cycle number 5: +Max det_pot = 0.0007382732 + +Inner cycle number 6: +Max det_pot = 0.0006664959 + +Inner cycle number 7: +Max det_pot = 0.0006015168 + +Inner cycle number 8: +Max det_pot = 0.0005427257 + +Inner cycle number 9: +Max det_pot = 0.0004895607 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003517876 +1 0.0004355224 +2 0.0004195966 +3 0.0004833891 +4 0.0007660938 +5 0.0009035145 +6 0.001133454 +7 0.001660458 +8 0.001979882 +9 0.002411527 +10 0.003313994 +11 0.00390634 +12 0.004620467 +13 0.00589863 +14 0.006668008 +15 0.007513991 +16 0.008972194 +17 0.009505583 +18 0.009919795 +19 0.01094129 +20 0.01012125 +21 0.008676972 +22 0.00766697 +23 0.002952088 +24 -0.003398806 +25 -0.009945769 +26 -0.02369181 +27 -0.04074417 +28 -0.05925072 +29 -0.09142995 +30 -0.1291987 +31 -0.170591 +32 -0.2415127 +33 -0.3204146 +34 -0.4065149 +35 -0.6155466 +36 -0.9761263 +37 -0.6988987 +38 -0.4159343 +39 -0.3128748 +40 -0.2098152 +41 -0.1092247 +42 -0.07177656 +43 -0.03432842 +44 -0.01119579 +45 -0.003130114 +46 0.004935564 +47 0.004873746 +48 0.004021791 +49 0.003169836 +50 0.0006102096 +51 -0.001254787 +52 -0.003119784 +53 -0.003900126 +54 -0.00619096 +55 -0.008481794 +56 -0.008864231 +57 -0.01224389 +58 -0.01562355 +59 -0.01553539 +Maximum potential change = 0.000687064 +Maximum charge distribution change = 0.001846022 + +Current early stop count is: 0 + +Starting outer iteration number: 701 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99983 +2 3.996662 +3 0 +4 4.000315 +5 3.996073 +6 0 +7 4.000936 +8 3.995208 +9 0 +10 4.002481 +11 3.99396 +12 0 +13 4.003407 +14 3.992315 +15 0 +16 4.004592 +17 3.990171 +18 0 +19 4.006903 +20 3.986878 +21 0 +22 4.010741 +23 3.980897 +24 0 +25 4.014909 +26 3.968365 +27 0 +28 4.018747 +29 3.936896 +30 0 +31 4.018454 +32 3.82014 +33 0 +34 4.005664 +35 3.02368 +36 0 +37 32.96161 +38 14.36571 +39 28.6987 +40 0 +41 14.11341 +42 28.60011 +43 0 +44 13.85429 +45 28.46058 +46 0 +47 13.78574 +48 28.41693 +49 0 +50 13.80227 +51 28.41868 +52 0 +53 13.81238 +54 28.41921 +55 0 +56 13.82922 +57 28.42952 +58 0 +59 13.83514 +60 28.44633 + +Charge difference profile (A^-1): +1 -0.0009818138 +2 0.002136871 +3 0 +4 -0.00145832 +5 0.002712371 +6 0 +7 -0.002087583 +8 0.003590828 +9 0 +10 -0.003624108 +11 0.00482509 +12 0 +13 -0.004558692 +14 0.006483371 +15 0 +16 -0.005735317 +17 0.008613752 +18 0 +19 -0.0080543 +20 0.01192022 +21 0 +22 -0.01188365 +23 0.01788815 +24 0 +25 -0.01606013 +26 0.03043328 +27 0 +28 -0.01988983 +29 0.06188908 +30 0 +31 -0.01960513 +32 0.178659 +33 0 +34 -0.006806403 +35 0.9751051 +36 0 +37 -4.539038 +38 -0.5494046 +39 -0.2733111 +40 0 +41 -0.3030643 +42 -0.1775432 +43 0 +44 -0.03798498 +45 -0.03519217 +46 0 +47 0.02460565 +48 0.005644102 +49 0 +50 0.0140301 +51 0.006711747 +52 0 +53 -0.002028793 +54 0.003360228 +55 0 +56 -0.01291856 +57 -0.004131033 +58 0 +59 -0.02479102 +60 -0.02375587 + + +Inner cycle number 1: +Max det_pot = 0.004957 + +Inner cycle number 2: +Max det_pot = 0.0009996698 + +Inner cycle number 3: +Max det_pot = 0.0009034336 + +Inner cycle number 4: +Max det_pot = 0.0008161595 + +Inner cycle number 5: +Max det_pot = 0.0007370492 + +Inner cycle number 6: +Max det_pot = 0.0006653874 + +Inner cycle number 7: +Max det_pot = 0.0006005137 + +Inner cycle number 8: +Max det_pot = 0.0005418184 + +Inner cycle number 9: +Max det_pot = 0.0004887404 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003557683 +1 0.0004395861 +2 0.0004236744 +3 0.000487594 +4 0.000770615 +5 0.0009082444 +6 0.001138467 +7 0.001665924 +8 0.001985607 +9 0.00241748 +10 0.003320273 +11 0.003912518 +12 0.004626231 +13 0.005903924 +14 0.00667179 +15 0.007515329 +16 0.008970763 +17 0.009499185 +18 0.009906382 +19 0.01092025 +20 0.01008872 +21 0.008629258 +22 0.007603508 +23 0.002867205 +24 -0.003510675 +25 -0.01008418 +26 -0.02386357 +27 -0.0409563 +28 -0.05950004 +29 -0.09172261 +30 -0.1295418 +31 -0.1709763 +32 -0.2419439 +33 -0.3208969 +34 -0.407033 +35 -0.6161011 +36 -0.9767435 +37 -0.6994135 +38 -0.4164404 +39 -0.3132834 +40 -0.2101264 +41 -0.109442 +42 -0.07193483 +43 -0.03442762 +44 -0.01124431 +45 -0.003159317 +46 0.004925672 +47 0.004874844 +48 0.004025758 +49 0.003176673 +50 0.0006149381 +51 -0.001251147 +52 -0.003117231 +53 -0.003901596 +54 -0.006194145 +55 -0.008486693 +56 -0.008872446 +57 -0.0122531 +58 -0.01563376 +59 -0.01554737 +Maximum potential change = 0.0006859285 +Maximum charge distribution change = 0.001852222 + +Current early stop count is: 0 + +Starting outer iteration number: 702 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999833 +2 3.996661 +3 0 +4 4.000318 +5 3.996072 +6 0 +7 4.000939 +8 3.995208 +9 0 +10 4.002486 +11 3.993961 +12 0 +13 4.003413 +14 3.992318 +15 0 +16 4.004601 +17 3.990175 +18 0 +19 4.006913 +20 3.986884 +21 0 +22 4.010753 +23 3.980901 +24 0 +25 4.014919 +26 3.968365 +27 0 +28 4.018752 +29 3.936883 +30 0 +31 4.018449 +32 3.820097 +33 0 +34 4.005648 +35 3.023586 +36 0 +37 32.95994 +38 14.36435 +39 28.69829 +40 0 +41 14.11329 +42 28.60014 +43 0 +44 13.85435 +45 28.46064 +46 0 +47 13.78576 +48 28.41695 +49 0 +50 13.80226 +51 28.41867 +52 0 +53 13.81236 +54 28.4192 +55 0 +56 13.82921 +57 28.42951 +58 0 +59 13.83513 +60 28.44632 + +Charge difference profile (A^-1): +1 -0.0009843158 +2 0.002137502 +3 0 +4 -0.00146113 +5 0.002712699 +6 0 +7 -0.002091004 +8 0.00359054 +9 0 +10 -0.003628516 +11 0.004823799 +12 0 +13 -0.00456481 +14 0.006480786 +15 0 +16 -0.005743711 +17 0.008609628 +18 0 +19 -0.008065012 +20 0.01191491 +21 0 +22 -0.01189561 +23 0.01788345 +24 0 +25 -0.01607083 +26 0.03043338 +27 0 +28 -0.01989524 +29 0.06190158 +30 0 +31 -0.01960101 +32 0.1787013 +33 0 +34 -0.006791046 +35 0.9751989 +36 0 +37 -4.537365 +38 -0.5480454 +39 -0.2729002 +40 0 +41 -0.3029413 +42 -0.1775716 +43 0 +44 -0.03804873 +45 -0.0352521 +46 0 +47 0.02459015 +48 0.005623788 +49 0 +50 0.01404491 +51 0.006714724 +52 0 +53 -0.002009771 +54 0.003367129 +55 0 +56 -0.01290387 +57 -0.004123963 +58 0 +59 -0.0247778 +60 -0.02374784 + + +Inner cycle number 1: +Max det_pot = 0.004947684 + +Inner cycle number 2: +Max det_pot = 0.0009980259 + +Inner cycle number 3: +Max det_pot = 0.0009019418 + +Inner cycle number 4: +Max det_pot = 0.0008148068 + +Inner cycle number 5: +Max det_pot = 0.0007358234 + +Inner cycle number 6: +Max det_pot = 0.0006642774 + +Inner cycle number 7: +Max det_pot = 0.0005995091 + +Inner cycle number 8: +Max det_pot = 0.0005409097 + +Inner cycle number 9: +Max det_pot = 0.0004879189 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003597446 +1 0.0004436496 +2 0.0004277566 +3 0.0004917941 +4 0.0007751338 +5 0.0009129764 +6 0.00114347 +7 0.001671383 +8 0.001991328 +9 0.002423413 +10 0.003326533 +11 0.003918677 +12 0.004631956 +13 0.005909174 +14 0.006675523 +15 0.007516596 +16 0.008969243 +17 0.009492683 +18 0.00989286 +19 0.01089907 +20 0.010056 +21 0.008581417 +22 0.00753984 +23 0.002782062 +24 -0.003622623 +25 -0.01022282 +26 -0.02403563 +27 -0.04116835 +28 -0.05974951 +29 -0.09201555 +30 -0.1298845 +31 -0.1713616 +32 -0.2423753 +33 -0.3213783 +34 -0.4075506 +35 -0.6166549 +36 -0.9773597 +37 -0.6999274 +38 -0.4169461 +39 -0.3136918 +40 -0.2104375 +41 -0.1096595 +42 -0.07209319 +43 -0.03452692 +44 -0.01129291 +45 -0.003188592 +46 0.004915728 +47 0.004875915 +48 0.004029709 +49 0.003183503 +50 0.0006196702 +51 -0.001247501 +52 -0.003114672 +53 -0.003903059 +54 -0.006197322 +55 -0.008491585 +56 -0.008880653 +57 -0.01226231 +58 -0.01564396 +59 -0.01555933 +Maximum potential change = 0.0006847915 +Maximum charge distribution change = 0.001858338 + +Current early stop count is: 0 + +Starting outer iteration number: 703 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999835 +2 3.996661 +3 0 +4 4.000321 +5 3.996072 +6 0 +7 4.000943 +8 3.995209 +9 0 +10 4.00249 +11 3.993963 +12 0 +13 4.003419 +14 3.992321 +15 0 +16 4.004609 +17 3.99018 +18 0 +19 4.006924 +20 3.986889 +21 0 +22 4.010765 +23 3.980906 +24 0 +25 4.01493 +26 3.968365 +27 0 +28 4.018758 +29 3.936871 +30 0 +31 4.018445 +32 3.820055 +33 0 +34 4.005633 +35 3.023492 +36 0 +37 32.95826 +38 14.36299 +39 28.69788 +40 0 +41 14.11316 +42 28.60017 +43 0 +44 13.85441 +45 28.4607 +46 0 +47 13.78577 +48 28.41697 +49 0 +50 13.80224 +51 28.41867 +52 0 +53 13.81234 +54 28.4192 +55 0 +56 13.82919 +57 28.42951 +58 0 +59 13.83511 +60 28.44631 + +Charge difference profile (A^-1): +1 -0.0009868225 +2 0.00213799 +3 0 +4 -0.001463945 +5 0.002712848 +6 0 +7 -0.002094431 +8 0.003590046 +9 0 +10 -0.003632929 +11 0.00482232 +12 0 +13 -0.004570933 +14 0.006477998 +15 0 +16 -0.005752114 +17 0.008605264 +18 0 +19 -0.008075738 +20 0.01190936 +21 0 +22 -0.0119076 +23 0.01787857 +24 0 +25 -0.0160816 +26 0.03043332 +27 0 +28 -0.01990078 +29 0.06191394 +30 0 +31 -0.0195971 +32 0.1787435 +33 0 +34 -0.006775928 +35 0.9752925 +36 0 +37 -4.535687 +38 -0.5466841 +39 -0.2724881 +40 0 +41 -0.3028173 +42 -0.1775995 +43 0 +44 -0.03811227 +45 -0.03531195 +46 0 +47 0.02457464 +48 0.005603451 +49 0 +50 0.01405969 +51 0.006717685 +52 0 +53 -0.001990764 +54 0.003374022 +55 0 +56 -0.01288919 +57 -0.004116896 +58 0 +59 -0.02476459 +60 -0.02373982 + + +Inner cycle number 1: +Max det_pot = 0.004939054 + +Inner cycle number 2: +Max det_pot = 0.0009963797 + +Inner cycle number 3: +Max det_pot = 0.0009004479 + +Inner cycle number 4: +Max det_pot = 0.0008134522 + +Inner cycle number 5: +Max det_pot = 0.0007345959 + +Inner cycle number 6: +Max det_pot = 0.0006631659 + +Inner cycle number 7: +Max det_pot = 0.0005985032 + +Inner cycle number 8: +Max det_pot = 0.0005399999 + +Inner cycle number 9: +Max det_pot = 0.0004870964 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003637166 +1 0.0004477125 +2 0.0004318426 +3 0.0004959901 +4 0.0007796497 +5 0.0009177098 +6 0.001148465 +7 0.001676834 +8 0.001997045 +9 0.002429328 +10 0.003332773 +11 0.003924817 +12 0.004637642 +13 0.005914379 +14 0.006679205 +15 0.007517791 +16 0.008967634 +17 0.009486078 +18 0.009879229 +19 0.01087773 +20 0.01002311 +21 0.008533445 +22 0.007475964 +23 0.002696666 +24 -0.003734668 +25 -0.01036168 +26 -0.02420799 +27 -0.04138035 +28 -0.05999914 +29 -0.09230874 +30 -0.1302268 +31 -0.1717468 +32 -0.2428068 +33 -0.3218589 +34 -0.4080677 +35 -0.6172079 +36 -0.9779749 +37 -0.7004405 +38 -0.4174513 +39 -0.3140999 +40 -0.2107485 +41 -0.109877 +42 -0.07225164 +43 -0.03462632 +44 -0.01134161 +45 -0.00321794 +46 0.004905734 +47 0.004876959 +48 0.004033643 +49 0.003190327 +50 0.0006244057 +51 -0.00124385 +52 -0.003112106 +53 -0.003904513 +54 -0.006200491 +55 -0.008496469 +56 -0.008888851 +57 -0.0122715 +58 -0.01565415 +59 -0.01557129 +Maximum potential change = 0.0006836529 +Maximum charge distribution change = 0.001864365 + +Current early stop count is: 0 + +Starting outer iteration number: 704 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999838 +2 3.99666 +3 0 +4 4.000324 +5 3.996072 +6 0 +7 4.000946 +8 3.995209 +9 0 +10 4.002494 +11 3.993964 +12 0 +13 4.003425 +14 3.992324 +15 0 +16 4.004618 +17 3.990184 +18 0 +19 4.006935 +20 3.986895 +21 0 +22 4.010777 +23 3.980911 +24 0 +25 4.014941 +26 3.968366 +27 0 +28 4.018764 +29 3.936859 +30 0 +31 4.018442 +32 3.820013 +33 0 +34 4.005618 +35 3.023399 +36 0 +37 32.95657 +38 14.36162 +39 28.69746 +40 0 +41 14.11304 +42 28.6002 +43 0 +44 13.85448 +45 28.46076 +46 0 +47 13.78579 +48 28.41699 +49 0 +50 13.80223 +51 28.41867 +52 0 +53 13.81232 +54 28.41919 +55 0 +56 13.82918 +57 28.4295 +58 0 +59 13.8351 +60 28.4463 + +Charge difference profile (A^-1): +1 -0.0009893356 +2 0.002138306 +3 0 +4 -0.001466769 +5 0.002712781 +6 0 +7 -0.002097869 +8 0.003589303 +9 0 +10 -0.00363735 +11 0.004820616 +12 0 +13 -0.004577065 +14 0.006474963 +15 0 +16 -0.005760528 +17 0.008600603 +18 0 +19 -0.00808648 +20 0.0119035 +21 0 +22 -0.01191962 +23 0.01787344 +24 0 +25 -0.01609242 +26 0.03043302 +27 0 +28 -0.01990644 +29 0.06192604 +30 0 +31 -0.0195934 +32 0.1787854 +33 0 +34 -0.006761017 +35 0.9753856 +36 0 +37 -4.534004 +38 -0.5453207 +39 -0.272075 +40 0 +41 -0.3026922 +42 -0.177627 +43 0 +44 -0.0381756 +45 -0.03537174 +46 0 +47 0.0245591 +48 0.005583092 +49 0 +50 0.01407444 +51 0.006720631 +52 0 +53 -0.001971773 +54 0.003380906 +55 0 +56 -0.01287452 +57 -0.004109832 +58 0 +59 -0.02475139 +60 -0.02373181 + + +Inner cycle number 1: +Max det_pot = 0.004931016 + +Inner cycle number 2: +Max det_pot = 0.0009947312 + +Inner cycle number 3: +Max det_pot = 0.000898952 + +Inner cycle number 4: +Max det_pot = 0.0008120957 + +Inner cycle number 5: +Max det_pot = 0.0007333668 + +Inner cycle number 6: +Max det_pot = 0.000662053 + +Inner cycle number 7: +Max det_pot = 0.000597496 + +Inner cycle number 8: +Max det_pot = 0.0005390889 + +Inner cycle number 9: +Max det_pot = 0.0004862728 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003676847 +1 0.0004517742 +2 0.0004359317 +3 0.0005001821 +4 0.0007841621 +5 0.0009224441 +6 0.001153452 +7 0.001682275 +8 0.002002756 +9 0.002435224 +10 0.003338993 +11 0.003930937 +12 0.00464329 +13 0.005919538 +14 0.006682836 +15 0.007518915 +16 0.008965934 +17 0.009479369 +18 0.009865486 +19 0.01085625 +20 0.00999005 +21 0.008485335 +22 0.007411883 +23 0.002611026 +24 -0.003846821 +25 -0.01050077 +26 -0.02438063 +27 -0.04159232 +28 -0.06024893 +29 -0.09260216 +30 -0.1305689 +31 -0.1721319 +32 -0.2432384 +33 -0.3223387 +34 -0.4085842 +35 -0.6177603 +36 -0.978589 +37 -0.7009526 +38 -0.4179563 +39 -0.3145078 +40 -0.2110594 +41 -0.1100946 +42 -0.07241019 +43 -0.03472582 +44 -0.01139041 +45 -0.003247361 +46 0.004895689 +47 0.004877977 +48 0.004037561 +49 0.003197144 +50 0.0006291447 +51 -0.001240194 +52 -0.003109534 +53 -0.003905959 +54 -0.006203652 +55 -0.008501344 +56 -0.008897041 +57 -0.01228068 +58 -0.01566433 +59 -0.01558323 +Maximum potential change = 0.0006825128 +Maximum charge distribution change = 0.001870295 + +Current early stop count is: 0 + +Starting outer iteration number: 705 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99984 +2 3.99666 +3 0 +4 4.000327 +5 3.996072 +6 0 +7 4.00095 +8 3.99521 +9 0 +10 4.002499 +11 3.993966 +12 0 +13 4.003432 +14 3.992327 +15 0 +16 4.004626 +17 3.990189 +18 0 +19 4.006946 +20 3.986901 +21 0 +22 4.010789 +23 3.980917 +24 0 +25 4.014952 +26 3.968366 +27 0 +28 4.018769 +29 3.936847 +30 0 +31 4.018438 +32 3.819972 +33 0 +34 4.005603 +35 3.023307 +36 0 +37 32.95489 +38 14.36026 +39 28.69705 +40 0 +41 14.11291 +42 28.60022 +43 0 +44 13.85454 +45 28.46082 +46 0 +47 13.7858 +48 28.41701 +49 0 +50 13.80221 +51 28.41867 +52 0 +53 13.8123 +54 28.41918 +55 0 +56 13.82916 +57 28.42949 +58 0 +59 13.83509 +60 28.44629 + +Charge difference profile (A^-1): +1 -0.0009918574 +2 0.002138412 +3 0 +4 -0.001469606 +5 0.002712448 +6 0 +7 -0.002101319 +8 0.003588253 +9 0 +10 -0.003641781 +11 0.004818633 +12 0 +13 -0.004583208 +14 0.006471623 +15 0 +16 -0.005768957 +17 0.00859557 +18 0 +19 -0.008097241 +20 0.01189724 +21 0 +22 -0.01193166 +23 0.01786798 +24 0 +25 -0.0161033 +26 0.03043239 +27 0 +28 -0.01991221 +29 0.06193776 +30 0 +31 -0.01958986 +32 0.1788269 +33 0 +34 -0.006746285 +35 0.9754782 +36 0 +37 -4.532315 +38 -0.5439554 +39 -0.2716607 +40 0 +41 -0.302566 +42 -0.1776539 +43 0 +44 -0.03823872 +45 -0.03543145 +46 0 +47 0.02454354 +48 0.005562711 +49 0 +50 0.01408918 +51 0.006723565 +52 0 +53 -0.001952796 +54 0.003387782 +55 0 +56 -0.01285986 +57 -0.00410277 +58 0 +59 -0.0247382 +60 -0.0237238 + + +Inner cycle number 1: +Max det_pot = 0.004923489 + +Inner cycle number 2: +Max det_pot = 0.0009930806 + +Inner cycle number 3: +Max det_pot = 0.0008974541 + +Inner cycle number 4: +Max det_pot = 0.0008107375 + +Inner cycle number 5: +Max det_pot = 0.0007321361 + +Inner cycle number 6: +Max det_pot = 0.0006609385 + +Inner cycle number 7: +Max det_pot = 0.0005964875 + +Inner cycle number 8: +Max det_pot = 0.0005381767 + +Inner cycle number 9: +Max det_pot = 0.0004854481 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003716489 +1 0.0004558341 +2 0.0004400236 +3 0.0005043704 +4 0.0007886701 +5 0.0009271785 +6 0.00115843 +7 0.001687707 +8 0.002008462 +9 0.002441102 +10 0.003345192 +11 0.003937035 +12 0.004648899 +13 0.005924651 +14 0.006686416 +15 0.007519967 +16 0.008964144 +17 0.009472557 +18 0.00985163 +19 0.01083461 +20 0.009956813 +21 0.008437083 +22 0.007347595 +23 0.002525148 +24 -0.003959095 +25 -0.01064008 +26 -0.02455353 +27 -0.04180429 +28 -0.06049887 +29 -0.09289578 +30 -0.1309106 +31 -0.1725171 +32 -0.2436699 +33 -0.3228179 +34 -0.4091001 +35 -0.6183119 +36 -0.9792021 +37 -0.7014638 +38 -0.4184608 +39 -0.3149155 +40 -0.2113701 +41 -0.1103122 +42 -0.07256882 +43 -0.03482542 +44 -0.0114393 +45 -0.003276854 +46 0.004885592 +47 0.004878967 +48 0.004041462 +49 0.003203956 +50 0.0006338872 +51 -0.001236534 +52 -0.003106954 +53 -0.003907398 +54 -0.006206805 +55 -0.008506212 +56 -0.008905222 +57 -0.01228986 +58 -0.0156745 +59 -0.01559517 +Maximum potential change = 0.0006813713 +Maximum charge distribution change = 0.00187612 + +Current early stop count is: 0 + +Starting outer iteration number: 706 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999843 +2 3.99666 +3 0 +4 4.00033 +5 3.996073 +6 0 +7 4.000953 +8 3.995212 +9 0 +10 4.002503 +11 3.993969 +12 0 +13 4.003438 +14 3.992331 +15 0 +16 4.004635 +17 3.990195 +18 0 +19 4.006956 +20 3.986908 +21 0 +22 4.010801 +23 3.980923 +24 0 +25 4.014963 +26 3.968367 +27 0 +28 4.018775 +29 3.936836 +30 0 +31 4.018435 +32 3.819931 +33 0 +34 4.005589 +35 3.023215 +36 0 +37 32.95319 +38 14.35889 +39 28.69663 +40 0 +41 14.11279 +42 28.60025 +43 0 +44 13.8546 +45 28.46088 +46 0 +47 13.78582 +48 28.41703 +49 0 +50 13.8022 +51 28.41866 +52 0 +53 13.81228 +54 28.41918 +55 0 +56 13.82915 +57 28.42948 +58 0 +59 13.83507 +60 28.44629 + +Charge difference profile (A^-1): +1 -0.0009943908 +2 0.002138261 +3 0 +4 -0.001472457 +5 0.002711788 +6 0 +7 -0.002104788 +8 0.003586821 +9 0 +10 -0.003646228 +11 0.004816307 +12 0 +13 -0.004589367 +14 0.006467903 +15 0 +16 -0.005777406 +17 0.00859007 +18 0 +19 -0.008108024 +20 0.01189048 +21 0 +22 -0.01194373 +23 0.0178621 +24 0 +25 -0.01611422 +26 0.0304313 +27 0 +28 -0.01991808 +29 0.06194894 +30 0 +31 -0.01958648 +32 0.1788679 +33 0 +34 -0.006731714 +35 0.97557 +36 0 +37 -4.530622 +38 -0.5425882 +39 -0.2712453 +40 0 +41 -0.3024389 +42 -0.1776803 +43 0 +44 -0.03830164 +45 -0.03549108 +46 0 +47 0.02452796 +48 0.005542311 +49 0 +50 0.01410389 +51 0.006726488 +52 0 +53 -0.001933834 +54 0.00339465 +55 0 +56 -0.0128452 +57 -0.00409571 +58 0 +59 -0.02472501 +60 -0.0237158 + + +Inner cycle number 1: +Max det_pot = 0.004916404 + +Inner cycle number 2: +Max det_pot = 0.0009914278 + +Inner cycle number 3: +Max det_pot = 0.0008959543 + +Inner cycle number 4: +Max det_pot = 0.0008093775 + +Inner cycle number 5: +Max det_pot = 0.0007309039 + +Inner cycle number 6: +Max det_pot = 0.0006598227 + +Inner cycle number 7: +Max det_pot = 0.0005954777 + +Inner cycle number 8: +Max det_pot = 0.0005372634 + +Inner cycle number 9: +Max det_pot = 0.0004847123 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003756093 +1 0.0004598914 +2 0.0004441177 +3 0.000508555 +4 0.000793173 +5 0.0009319125 +6 0.0011634 +7 0.001693129 +8 0.002014161 +9 0.002446963 +10 0.003351369 +11 0.003943113 +12 0.004654471 +13 0.005929716 +14 0.006689943 +15 0.007520948 +16 0.00896226 +17 0.009465641 +18 0.009837659 +19 0.01081282 +20 0.009923406 +21 0.008388683 +22 0.0072831 +23 0.002439037 +24 -0.0040715 +25 -0.01077961 +26 -0.02472669 +27 -0.04201627 +28 -0.06074896 +29 -0.09318959 +30 -0.1312522 +31 -0.1729021 +32 -0.2441015 +33 -0.3232963 +34 -0.4096155 +35 -0.6188627 +36 -0.9798142 +37 -0.7019741 +38 -0.4189649 +39 -0.3153228 +40 -0.2116808 +41 -0.11053 +42 -0.07272755 +43 -0.03492511 +44 -0.01148828 +45 -0.00330642 +46 0.004875444 +47 0.004879931 +48 0.004045346 +49 0.003210761 +50 0.0006386332 +51 -0.001232868 +52 -0.003104369 +53 -0.003908828 +54 -0.00620995 +55 -0.008511072 +56 -0.008913396 +57 -0.01229903 +58 -0.01568466 +59 -0.01560709 +Maximum potential change = 0.0006802282 +Maximum charge distribution change = 0.001881831 + +Current early stop count is: 0 + +Starting outer iteration number: 707 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999845 +2 3.996661 +3 0 +4 4.000332 +5 3.996074 +6 0 +7 4.000957 +8 3.995214 +9 0 +10 4.002508 +11 3.993971 +12 0 +13 4.003444 +14 3.992335 +15 0 +16 4.004643 +17 3.990201 +18 0 +19 4.006967 +20 3.986916 +21 0 +22 4.010813 +23 3.980929 +24 0 +25 4.014974 +26 3.968369 +27 0 +28 4.018781 +29 3.936825 +30 0 +31 4.018432 +32 3.819891 +33 0 +34 4.005574 +35 3.023124 +36 0 +37 32.95149 +38 14.35752 +39 28.69622 +40 0 +41 14.11266 +42 28.60028 +43 0 +44 13.85467 +45 28.46094 +46 0 +47 13.78584 +48 28.41705 +49 0 +50 13.80218 +51 28.41866 +52 0 +53 13.81226 +54 28.41917 +55 0 +56 13.82913 +57 28.42948 +58 0 +59 13.83506 +60 28.44628 + +Charge difference profile (A^-1): +1 -0.0009969395 +2 0.002137799 +3 0 +4 -0.001475329 +5 0.00271073 +6 0 +7 -0.00210828 +8 0.003584926 +9 0 +10 -0.003650695 +11 0.004813563 +12 0 +13 -0.004595547 +14 0.006463722 +15 0 +16 -0.005785882 +17 0.008583997 +18 0 +19 -0.008118836 +20 0.01188309 +21 0 +22 -0.01195583 +23 0.01785567 +24 0 +25 -0.0161252 +26 0.03042961 +27 0 +28 -0.01992404 +29 0.0619594 +30 0 +31 -0.01958324 +32 0.178908 +33 0 +34 -0.006717287 +35 0.9756609 +36 0 +37 -4.528923 +38 -0.5412191 +39 -0.2708289 +40 0 +41 -0.3023107 +42 -0.1777062 +43 0 +44 -0.03836436 +45 -0.03555065 +46 0 +47 0.02451236 +48 0.00552189 +49 0 +50 0.0141186 +51 0.006729404 +52 0 +53 -0.001914882 +54 0.003401511 +55 0 +56 -0.01283055 +57 -0.00408865 +58 0 +59 -0.02471184 +60 -0.02370782 + + +Inner cycle number 1: +Max det_pot = 0.004909702 + +Inner cycle number 2: +Max det_pot = 0.0009897729 + +Inner cycle number 3: +Max det_pot = 0.0008944526 + +Inner cycle number 4: +Max det_pot = 0.0008080159 + +Inner cycle number 5: +Max det_pot = 0.0007296701 + +Inner cycle number 6: +Max det_pot = 0.0006587056 + +Inner cycle number 7: +Max det_pot = 0.0005944667 + +Inner cycle number 8: +Max det_pot = 0.000536349 + +Inner cycle number 9: +Max det_pot = 0.0004847067 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003795657 +1 0.0004639453 +2 0.0004482134 +3 0.0005127359 +4 0.0007976695 +5 0.0009366454 +6 0.001168361 +7 0.001698538 +8 0.002019852 +9 0.002452805 +10 0.003357522 +11 0.003949167 +12 0.004660004 +13 0.005934731 +14 0.006693416 +15 0.007521856 +16 0.008960283 +17 0.009458622 +18 0.009823571 +19 0.01079088 +20 0.00988983 +21 0.008340132 +22 0.007218398 +23 0.002352697 +24 -0.004184046 +25 -0.01091937 +26 -0.02490009 +27 -0.04222829 +28 -0.06099919 +29 -0.09348356 +30 -0.1315935 +31 -0.1732872 +32 -0.244533 +33 -0.3237742 +34 -0.4101303 +35 -0.6194129 +36 -0.9804253 +37 -0.7024835 +38 -0.4194686 +39 -0.31573 +40 -0.2119913 +41 -0.1107478 +42 -0.07288637 +43 -0.03502491 +44 -0.01153736 +45 -0.003336058 +46 0.004865245 +47 0.004880868 +48 0.004049213 +49 0.003217559 +50 0.0006433826 +51 -0.001229197 +52 -0.003101776 +53 -0.003910249 +54 -0.006213087 +55 -0.008515924 +56 -0.008921561 +57 -0.01230818 +58 -0.01569481 +59 -0.015619 +Maximum potential change = 0.0006790838 +Maximum charge distribution change = 0.001887423 + +Current early stop count is: 0 + +Starting outer iteration number: 708 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999848 +2 3.996662 +3 0 +4 4.000335 +5 3.996076 +6 0 +7 4.00096 +8 3.995216 +9 0 +10 4.002512 +11 3.993975 +12 0 +13 4.00345 +14 3.99234 +15 0 +16 4.004652 +17 3.990208 +18 0 +19 4.006978 +20 3.986924 +21 0 +22 4.010825 +23 3.980936 +24 0 +25 4.014985 +26 3.968371 +27 0 +28 4.018787 +29 3.936816 +30 0 +31 4.018429 +32 3.819851 +33 0 +34 4.00556 +35 3.023034 +36 0 +37 32.94979 +38 14.35615 +39 28.6958 +40 0 +41 14.11253 +42 28.6003 +43 0 +44 13.85473 +45 28.461 +46 0 +47 13.78585 +48 28.41707 +49 0 +50 13.80217 +51 28.41866 +52 0 +53 13.81224 +54 28.41916 +55 0 +56 13.82912 +57 28.42947 +58 0 +59 13.83505 +60 28.44627 + +Charge difference profile (A^-1): +1 -0.0009995072 +2 0.002136997 +3 0 +4 -0.001478225 +5 0.002709237 +6 0 +7 -0.0021118 +8 0.003582525 +9 0 +10 -0.003655186 +11 0.004810364 +12 0 +13 -0.004601753 +14 0.006459035 +15 0 +16 -0.005794389 +17 0.008577294 +18 0 +19 -0.008129682 +20 0.01187501 +21 0 +22 -0.01196796 +23 0.01784864 +24 0 +25 -0.01613623 +26 0.03042724 +27 0 +28 -0.0199301 +29 0.06196905 +30 0 +31 -0.01958014 +32 0.1789472 +33 0 +34 -0.006702992 +35 0.9757508 +36 0 +37 -4.52722 +38 -0.5398482 +39 -0.2704114 +40 0 +41 -0.3021815 +42 -0.1777316 +43 0 +44 -0.03842688 +45 -0.03561015 +46 0 +47 0.02449673 +48 0.00550145 +49 0 +50 0.0141333 +51 0.006732318 +52 0 +53 -0.001895936 +54 0.003408367 +55 0 +56 -0.01281589 +57 -0.004081585 +58 0 +59 -0.02469867 +60 -0.02369985 + + +Inner cycle number 1: +Max det_pot = 0.004903334 + +Inner cycle number 2: +Max det_pot = 0.000988116 + +Inner cycle number 3: +Max det_pot = 0.0008929491 + +Inner cycle number 4: +Max det_pot = 0.0008066526 + +Inner cycle number 5: +Max det_pot = 0.0007284349 + +Inner cycle number 6: +Max det_pot = 0.0006575871 + +Inner cycle number 7: +Max det_pot = 0.0005934546 + +Inner cycle number 8: +Max det_pot = 0.0005354335 + +Inner cycle number 9: +Max det_pot = 0.0004846699 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003835179 +1 0.0004679947 +2 0.0004523103 +3 0.0005169129 +4 0.0008021586 +5 0.0009413767 +6 0.001173314 +7 0.001703933 +8 0.002025535 +9 0.00245863 +10 0.003363651 +11 0.003955199 +12 0.0046655 +13 0.005939696 +14 0.006696836 +15 0.007522692 +16 0.008958211 +17 0.009451498 +18 0.009809366 +19 0.01076878 +20 0.009856086 +21 0.008291425 +22 0.007153487 +23 0.002266133 +24 -0.00429674 +25 -0.01105935 +26 -0.02507372 +27 -0.04244036 +28 -0.06124958 +29 -0.09377769 +30 -0.1319346 +31 -0.1736722 +32 -0.2449644 +33 -0.3242515 +34 -0.4106445 +35 -0.6199622 +36 -0.9810353 +37 -0.702992 +38 -0.419972 +39 -0.3161369 +40 -0.2123018 +41 -0.1109658 +42 -0.07304528 +43 -0.0351248 +44 -0.01158653 +45 -0.003365768 +46 0.004854995 +47 0.004881777 +48 0.004053064 +49 0.003224351 +50 0.0006481353 +51 -0.001225521 +52 -0.003099177 +53 -0.003911663 +54 -0.006216215 +55 -0.008520768 +56 -0.008929718 +57 -0.01231733 +58 -0.01570495 +59 -0.0156309 +Maximum potential change = 0.000677938 +Maximum charge distribution change = 0.001892912 + +Current early stop count is: 0 + +Starting outer iteration number: 709 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.99985 +2 3.996663 +3 0 +4 4.000338 +5 3.996077 +6 0 +7 4.000964 +8 3.995219 +9 0 +10 4.002517 +11 3.993978 +12 0 +13 4.003456 +14 3.992345 +15 0 +16 4.00466 +17 3.990215 +18 0 +19 4.006989 +20 3.986932 +21 0 +22 4.010837 +23 3.980944 +24 0 +25 4.014996 +26 3.968374 +27 0 +28 4.018793 +29 3.936807 +30 0 +31 4.018426 +32 3.819813 +33 0 +34 4.005546 +35 3.022945 +36 0 +37 32.94808 +38 14.35478 +39 28.69538 +40 0 +41 14.1124 +42 28.60033 +43 0 +44 13.85479 +45 28.46106 +46 0 +47 13.78587 +48 28.41709 +49 0 +50 13.80215 +51 28.41865 +52 0 +53 13.81222 +54 28.41915 +55 0 +56 13.8291 +57 28.42946 +58 0 +59 13.83503 +60 28.44626 + +Charge difference profile (A^-1): +1 -0.001002095 +2 0.002135927 +3 0 +4 -0.001481146 +5 0.002707405 +6 0 +7 -0.002115347 +8 0.003579729 +9 0 +10 -0.003659702 +11 0.004806808 +12 0 +13 -0.004607984 +14 0.006453955 +15 0 +16 -0.005802924 +17 0.008570108 +18 0 +19 -0.008140557 +20 0.0118664 +21 0 +22 -0.01198012 +23 0.01784115 +24 0 +25 -0.0161473 +26 0.03042438 +27 0 +28 -0.01993622 +29 0.06197809 +30 0 +31 -0.01957715 +32 0.1789858 +33 0 +34 -0.006688806 +35 0.9758399 +36 0 +37 -4.525511 +38 -0.5384755 +39 -0.269993 +40 0 +41 -0.3020513 +42 -0.1777565 +43 0 +44 -0.03848921 +45 -0.03566959 +46 0 +47 0.02448107 +48 0.00548099 +49 0 +50 0.014148 +51 0.006735231 +52 0 +53 -0.001876989 +54 0.003415224 +55 0 +56 -0.0128012 +57 -0.004074503 +58 0 +59 -0.02468551 +60 -0.02369188 + + +Inner cycle number 1: +Max det_pot = 0.004897253 + +Inner cycle number 2: +Max det_pot = 0.0009864571 + +Inner cycle number 3: +Max det_pot = 0.0008914438 + +Inner cycle number 4: +Max det_pot = 0.0008052878 + +Inner cycle number 5: +Max det_pot = 0.0007271982 + +Inner cycle number 6: +Max det_pot = 0.0006564673 + +Inner cycle number 7: +Max det_pot = 0.0005924413 + +Inner cycle number 8: +Max det_pot = 0.000534517 + +Inner cycle number 9: +Max det_pot = 0.0004846057 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003874656 +1 0.000472039 +2 0.0004564078 +3 0.0005210859 +4 0.0008066394 +5 0.0009461056 +6 0.001178259 +7 0.001709314 +8 0.002031209 +9 0.002464436 +10 0.003369754 +11 0.003961206 +12 0.004670957 +13 0.00594461 +14 0.006700201 +15 0.007523454 +16 0.008956041 +17 0.00944427 +18 0.009795041 +19 0.01074653 +20 0.009822174 +21 0.008242561 +22 0.007088368 +23 0.002179348 +24 -0.004409591 +25 -0.01119955 +26 -0.02524759 +27 -0.04265249 +28 -0.06150012 +29 -0.09407195 +30 -0.1322756 +31 -0.1740571 +32 -0.2453958 +33 -0.3247281 +34 -0.4111581 +35 -0.6205109 +36 -0.9816443 +37 -0.7034996 +38 -0.420475 +39 -0.3165435 +40 -0.2126121 +41 -0.1111838 +42 -0.07320427 +43 -0.03522479 +44 -0.0116358 +45 -0.003395551 +46 0.004844694 +47 0.00488266 +48 0.004056898 +49 0.003231137 +50 0.0006528915 +51 -0.00122184 +52 -0.003096571 +53 -0.003913069 +54 -0.006219336 +55 -0.008525604 +56 -0.008937867 +57 -0.01232647 +58 -0.01571508 +59 -0.01564279 +Maximum potential change = 0.0006767909 +Maximum charge distribution change = 0.001898383 + +Current early stop count is: 0 + +Starting outer iteration number: 710 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999853 +2 3.996664 +3 0 +4 4.000341 +5 3.996079 +6 0 +7 4.000967 +8 3.995222 +9 0 +10 4.002521 +11 3.993982 +12 0 +13 4.003463 +14 3.99235 +15 0 +16 4.004669 +17 3.990222 +18 0 +19 4.007 +20 3.986941 +21 0 +22 4.010849 +23 3.980951 +24 0 +25 4.015007 +26 3.968377 +27 0 +28 4.018799 +29 3.936797 +30 0 +31 4.018423 +32 3.819774 +33 0 +34 4.005532 +35 3.022856 +36 0 +37 32.94637 +38 14.3534 +39 28.69496 +40 0 +41 14.11227 +42 28.60035 +43 0 +44 13.85485 +45 28.46112 +46 0 +47 13.78588 +48 28.41711 +49 0 +50 13.80214 +51 28.41865 +52 0 +53 13.81221 +54 28.41915 +55 0 +56 13.82909 +57 28.42946 +58 0 +59 13.83502 +60 28.44625 + +Charge difference profile (A^-1): +1 -0.001004693 +2 0.00213487 +3 0 +4 -0.001484079 +5 0.002705607 +6 0 +7 -0.002118906 +8 0.003576986 +9 0 +10 -0.003664229 +11 0.004803293 +12 0 +13 -0.004614226 +14 0.006448929 +15 0 +16 -0.005811466 +17 0.008563013 +18 0 +19 -0.008151436 +20 0.01185792 +21 0 +22 -0.01199229 +23 0.0178338 +24 0 +25 -0.01615838 +26 0.03042171 +27 0 +28 -0.01994237 +29 0.06198741 +30 0 +31 -0.01957421 +32 0.1790247 +33 0 +34 -0.006674681 +35 0.9759291 +36 0 +37 -4.523797 +38 -0.537101 +39 -0.2695734 +40 0 +41 -0.3019201 +42 -0.1777809 +43 0 +44 -0.03855136 +45 -0.03572897 +46 0 +47 0.02446536 +48 0.005460508 +49 0 +50 0.01416268 +51 0.006738137 +52 0 +53 -0.001858032 +54 0.003422089 +55 0 +56 -0.01278645 +57 -0.004067391 +58 0 +59 -0.02467234 +60 -0.02368393 + + +Inner cycle number 1: +Max det_pot = 0.004891417 + +Inner cycle number 2: +Max det_pot = 0.0009847961 + +Inner cycle number 3: +Max det_pot = 0.0008899367 + +Inner cycle number 4: +Max det_pot = 0.0008039212 + +Inner cycle number 5: +Max det_pot = 0.0007259601 + +Inner cycle number 6: +Max det_pot = 0.0006553462 + +Inner cycle number 7: +Max det_pot = 0.0005914267 + +Inner cycle number 8: +Max det_pot = 0.0005335994 + +Inner cycle number 9: +Max det_pot = 0.0004845172 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003914089 +1 0.0004760784 +2 0.0004605055 +3 0.0005252548 +4 0.0008111125 +5 0.0009508318 +6 0.001183195 +7 0.001714682 +8 0.002036873 +9 0.002470225 +10 0.003375832 +11 0.003967188 +12 0.004676376 +13 0.005949472 +14 0.006703511 +15 0.007524143 +16 0.008953776 +17 0.009436937 +18 0.009780596 +19 0.01072413 +20 0.009788096 +21 0.008193535 +22 0.007023042 +23 0.002092344 +24 -0.004522603 +25 -0.01133997 +26 -0.02542167 +27 -0.04286469 +28 -0.06175079 +29 -0.09436634 +30 -0.1326164 +31 -0.1744419 +32 -0.245827 +33 -0.3252043 +34 -0.4116712 +35 -0.6210587 +36 -0.9822523 +37 -0.7040063 +38 -0.4209775 +39 -0.3169499 +40 -0.2129223 +41 -0.1114018 +42 -0.07336336 +43 -0.03532488 +44 -0.01168515 +45 -0.003425407 +46 0.004834341 +47 0.004883515 +48 0.004060716 +49 0.003237916 +50 0.000657651 +51 -0.001218154 +52 -0.003093959 +53 -0.003914466 +54 -0.006222449 +55 -0.008530432 +56 -0.008946007 +57 -0.0123356 +58 -0.0157252 +59 -0.01565467 +Maximum potential change = 0.0006756423 +Maximum charge distribution change = 0.001904008 + +Current early stop count is: 0 + +Starting outer iteration number: 711 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999856 +2 3.996664 +3 0 +4 4.000344 +5 3.99608 +6 0 +7 4.000971 +8 3.995224 +9 0 +10 4.002526 +11 3.993984 +12 0 +13 4.003469 +14 3.992354 +15 0 +16 4.004677 +17 3.990228 +18 0 +19 4.007011 +20 3.986948 +21 0 +22 4.010862 +23 3.980957 +24 0 +25 4.015018 +26 3.968378 +27 0 +28 4.018806 +29 3.936787 +30 0 +31 4.01842 +32 3.819733 +33 0 +34 4.005518 +35 3.022765 +36 0 +37 32.94465 +38 14.35203 +39 28.69454 +40 0 +41 14.11214 +42 28.60037 +43 0 +44 13.85491 +45 28.46118 +46 0 +47 13.7859 +48 28.41713 +49 0 +50 13.80212 +51 28.41865 +52 0 +53 13.81219 +54 28.41914 +55 0 +56 13.82907 +57 28.42945 +58 0 +59 13.83501 +60 28.44625 + +Charge difference profile (A^-1): +1 -0.001007285 +2 0.002134241 +3 0 +4 -0.001487 +5 0.002704389 +6 0 +7 -0.002122448 +8 0.003574941 +9 0 +10 -0.003668743 +11 0.004800395 +12 0 +13 -0.004620449 +14 0.006444604 +15 0 +16 -0.005819978 +17 0.008556843 +18 0 +19 -0.008162276 +20 0.01185051 +21 0 +22 -0.01200441 +23 0.01782744 +24 0 +25 -0.01616942 +26 0.03042024 +27 0 +28 -0.01994849 +29 0.06199825 +30 0 +31 -0.01957125 +32 0.1790653 +33 0 +34 -0.006660549 +35 0.9760196 +36 0 +37 -4.522078 +38 -0.5357245 +39 -0.2691527 +40 0 +41 -0.3017879 +42 -0.1778049 +43 0 +44 -0.03861333 +45 -0.0357883 +46 0 +47 0.02444962 +48 0.005439997 +49 0 +50 0.01417731 +51 0.006741015 +52 0 +53 -0.001839071 +54 0.003428963 +55 0 +56 -0.01277164 +57 -0.004060244 +58 0 +59 -0.02465916 +60 -0.02367598 + + +Inner cycle number 1: +Max det_pot = 0.004885783 + +Inner cycle number 2: +Max det_pot = 0.0009831329 + +Inner cycle number 3: +Max det_pot = 0.0008884274 + +Inner cycle number 4: +Max det_pot = 0.0008025528 + +Inner cycle number 5: +Max det_pot = 0.0007247202 + +Inner cycle number 6: +Max det_pot = 0.0006542236 + +Inner cycle number 7: +Max det_pot = 0.0005904108 + +Inner cycle number 8: +Max det_pot = 0.0005326806 + +Inner cycle number 9: +Max det_pot = 0.000484407 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003953479 +1 0.0004801147 +2 0.0004646031 +3 0.0005294199 +4 0.0008155801 +5 0.000955555 +6 0.001188122 +7 0.001720038 +8 0.002042528 +9 0.002475996 +10 0.003381888 +11 0.003973146 +12 0.004681757 +13 0.005954286 +14 0.006706765 +15 0.007524758 +16 0.008951419 +17 0.009429499 +18 0.00976603 +19 0.01070157 +20 0.009753852 +21 0.008144346 +22 0.006957514 +23 0.002005124 +24 -0.004635781 +25 -0.01148061 +26 -0.02559597 +27 -0.04307698 +28 -0.06200161 +29 -0.09466085 +30 -0.1329571 +31 -0.1748267 +32 -0.2462582 +33 -0.3256799 +34 -0.4121836 +35 -0.6216058 +36 -0.9828592 +37 -0.7045121 +38 -0.4214797 +39 -0.3173561 +40 -0.2132324 +41 -0.11162 +42 -0.07352253 +43 -0.03542507 +44 -0.01173461 +45 -0.003455335 +46 0.004823937 +47 0.004884343 +48 0.004064516 +49 0.003244689 +50 0.0006624139 +51 -0.001214463 +52 -0.00309134 +53 -0.003915856 +54 -0.006225554 +55 -0.008535251 +56 -0.008954139 +57 -0.01234472 +58 -0.01573531 +59 -0.01566654 +Maximum potential change = 0.0006744922 +Maximum charge distribution change = 0.001909888 + +Current early stop count is: 0 + +Starting outer iteration number: 712 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999858 +2 3.996664 +3 0 +4 4.000347 +5 3.996081 +6 0 +7 4.000974 +8 3.995225 +9 0 +10 4.00253 +11 3.993987 +12 0 +13 4.003475 +14 3.992357 +15 0 +16 4.004686 +17 3.990233 +18 0 +19 4.007021 +20 3.986954 +21 0 +22 4.010874 +23 3.980963 +24 0 +25 4.015029 +26 3.968378 +27 0 +28 4.018812 +29 3.936774 +30 0 +31 4.018417 +32 3.81969 +33 0 +34 4.005503 +35 3.022673 +36 0 +37 32.94292 +38 14.35065 +39 28.69412 +40 0 +41 14.112 +42 28.6004 +43 0 +44 13.85498 +45 28.46124 +46 0 +47 13.78591 +48 28.41715 +49 0 +50 13.80211 +51 28.41864 +52 0 +53 13.81217 +54 28.41913 +55 0 +56 13.82906 +57 28.42944 +58 0 +59 13.83499 +60 28.44624 + +Charge difference profile (A^-1): +1 -0.001009856 +2 0.002134193 +3 0 +4 -0.001489893 +5 0.002703942 +6 0 +7 -0.002125956 +8 0.003573815 +9 0 +10 -0.003673228 +11 0.00479831 +12 0 +13 -0.004626637 +14 0.006441199 +15 0 +16 -0.005828439 +17 0.00855187 +18 0 +19 -0.008173055 +20 0.01184448 +21 0 +22 -0.01201648 +23 0.01782236 +24 0 +25 -0.01618039 +26 0.03042028 +27 0 +28 -0.01995453 +29 0.06201098 +30 0 +31 -0.01956823 +32 0.1791081 +33 0 +34 -0.006646374 +35 0.9761117 +36 0 +37 -4.520354 +38 -0.5343461 +39 -0.268731 +40 0 +41 -0.3016546 +42 -0.1778283 +43 0 +44 -0.0386751 +45 -0.03584756 +46 0 +47 0.02443384 +48 0.005419455 +49 0 +50 0.01419186 +51 0.006743847 +52 0 +53 -0.001820126 +54 0.003435839 +55 0 +56 -0.01275679 +57 -0.004053079 +58 0 +59 -0.02464597 +60 -0.02366802 + + +Inner cycle number 1: +Max det_pot = 0.004880316 + +Inner cycle number 2: +Max det_pot = 0.0009814673 + +Inner cycle number 3: +Max det_pot = 0.0008869162 + +Inner cycle number 4: +Max det_pot = 0.0008011826 + +Inner cycle number 5: +Max det_pot = 0.0007234787 + +Inner cycle number 6: +Max det_pot = 0.0006530995 + +Inner cycle number 7: +Max det_pot = 0.0005893936 + +Inner cycle number 8: +Max det_pot = 0.0005317606 + +Inner cycle number 9: +Max det_pot = 0.0004842771 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0003992833 +1 0.0004841498 +2 0.0004687006 +3 0.0005335817 +4 0.0008200448 +5 0.0009602751 +6 0.001193042 +7 0.001725386 +8 0.002048173 +9 0.00248175 +10 0.003387923 +11 0.003979078 +12 0.0046871 +13 0.005959055 +14 0.006709963 +15 0.007525301 +16 0.008948973 +17 0.009421956 +18 0.009751344 +19 0.01067887 +20 0.009719443 +21 0.008094994 +22 0.006891788 +23 0.001917692 +24 -0.004749129 +25 -0.01162145 +26 -0.02577048 +27 -0.04328936 +28 -0.06225255 +29 -0.09495547 +30 -0.1332977 +31 -0.1752115 +32 -0.2466892 +33 -0.3261549 +34 -0.4126955 +35 -0.6221522 +36 -0.9834651 +37 -0.7050169 +38 -0.4219815 +39 -0.3177619 +40 -0.2135424 +41 -0.1118382 +42 -0.07368179 +43 -0.03552535 +44 -0.01178415 +45 -0.003485335 +46 0.004813482 +47 0.004885144 +48 0.0040683 +49 0.003251455 +50 0.00066718 +51 -0.001210767 +52 -0.003088715 +53 -0.003917237 +54 -0.00622865 +55 -0.008540063 +56 -0.008962263 +57 -0.01235384 +58 -0.01574541 +59 -0.01567839 +Maximum potential change = 0.0006733406 +Maximum charge distribution change = 0.001915782 + +Current early stop count is: 0 + +Starting outer iteration number: 713 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999861 +2 3.996664 +3 0 +4 4.00035 +5 3.996081 +6 0 +7 4.000978 +8 3.995225 +9 0 +10 4.002535 +11 3.993988 +12 0 +13 4.003481 +14 3.99236 +15 0 +16 4.004694 +17 3.990237 +18 0 +19 4.007032 +20 3.986959 +21 0 +22 4.010886 +23 3.980967 +24 0 +25 4.01504 +26 3.968378 +27 0 +28 4.018818 +29 3.93676 +30 0 +31 4.018414 +32 3.819647 +33 0 +34 4.005489 +35 3.02258 +36 0 +37 32.9412 +38 14.34927 +39 28.6937 +40 0 +41 14.11187 +42 28.60042 +43 0 +44 13.85504 +45 28.4613 +46 0 +47 13.78593 +48 28.41717 +49 0 +50 13.80209 +51 28.41864 +52 0 +53 13.81215 +54 28.41913 +55 0 +56 13.82904 +57 28.42943 +58 0 +59 13.83498 +60 28.44623 + +Charge difference profile (A^-1): +1 -0.001012411 +2 0.002134483 +3 0 +4 -0.001492767 +5 0.00270393 +6 0 +7 -0.00212944 +8 0.003573195 +9 0 +10 -0.003677691 +11 0.004796676 +12 0 +13 -0.004632799 +14 0.006438301 +15 0 +16 -0.005836864 +17 0.008547546 +18 0 +19 -0.008183791 +20 0.01183917 +21 0 +22 -0.01202851 +23 0.01781796 +24 0 +25 -0.01619132 +26 0.03042112 +27 0 +28 -0.01996052 +29 0.06202472 +30 0 +31 -0.01956517 +32 0.179152 +33 0 +34 -0.006632172 +35 0.9762046 +36 0 +37 -4.518625 +38 -0.5329659 +39 -0.2683081 +40 0 +41 -0.3015204 +42 -0.1778512 +43 0 +44 -0.03873665 +45 -0.03590674 +46 0 +47 0.02441805 +48 0.005398883 +49 0 +50 0.01420633 +51 0.006746634 +52 0 +53 -0.001801213 +54 0.003442704 +55 0 +56 -0.01274197 +57 -0.004045924 +58 0 +59 -0.02463278 +60 -0.02366006 + + +Inner cycle number 1: +Max det_pot = 0.004874995 + +Inner cycle number 2: +Max det_pot = 0.0009797997 + +Inner cycle number 3: +Max det_pot = 0.000885403 + +Inner cycle number 4: +Max det_pot = 0.0007998106 + +Inner cycle number 5: +Max det_pot = 0.0007222357 + +Inner cycle number 6: +Max det_pot = 0.000651974 + +Inner cycle number 7: +Max det_pot = 0.0005883752 + +Inner cycle number 8: +Max det_pot = 0.0005308395 + +Inner cycle number 9: +Max det_pot = 0.0004841296 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004032156 +1 0.0004881845 +2 0.0004727979 +3 0.0005377405 +4 0.0008245079 +5 0.000964992 +6 0.001197955 +7 0.001730728 +8 0.002053808 +9 0.002487486 +10 0.003393939 +11 0.003984985 +12 0.004692407 +13 0.00596378 +14 0.006713105 +15 0.007525771 +16 0.008946441 +17 0.009414308 +18 0.009736537 +19 0.01065602 +20 0.00968487 +21 0.008045476 +22 0.006825867 +23 0.001830049 +24 -0.004862651 +25 -0.0117625 +26 -0.0259452 +27 -0.04350184 +28 -0.06250362 +29 -0.09525018 +30 -0.1336382 +31 -0.1755961 +32 -0.24712 +33 -0.3266295 +34 -0.4132067 +35 -0.6226978 +36 -0.9840699 +37 -0.7055209 +38 -0.4224828 +39 -0.3181676 +40 -0.2138523 +41 -0.1120566 +42 -0.07384114 +43 -0.03562573 +44 -0.01183379 +45 -0.003515408 +46 0.004802975 +47 0.004885918 +48 0.004072067 +49 0.003258215 +50 0.0006719494 +51 -0.001207067 +52 -0.003086083 +53 -0.00391861 +54 -0.006231738 +55 -0.008544866 +56 -0.008970378 +57 -0.01236294 +58 -0.0157555 +59 -0.01569024 +Maximum potential change = 0.0006721875 +Maximum charge distribution change = 0.001921337 + +Current early stop count is: 0 + +Starting outer iteration number: 714 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999863 +2 3.996664 +3 0 +4 4.000353 +5 3.996081 +6 0 +7 4.000981 +8 3.995226 +9 0 +10 4.002539 +11 3.99399 +12 0 +13 4.003487 +14 3.992363 +15 0 +16 4.004702 +17 3.990242 +18 0 +19 4.007043 +20 3.986965 +21 0 +22 4.010898 +23 3.980971 +24 0 +25 4.015051 +26 3.968377 +27 0 +28 4.018824 +29 3.936747 +30 0 +31 4.01841 +32 3.819603 +33 0 +34 4.005475 +35 3.022488 +36 0 +37 32.93946 +38 14.34789 +39 28.69327 +40 0 +41 14.11173 +42 28.60044 +43 0 +44 13.8551 +45 28.46135 +46 0 +47 13.78595 +48 28.41719 +49 0 +50 13.80208 +51 28.41864 +52 0 +53 13.81213 +54 28.41912 +55 0 +56 13.82903 +57 28.42943 +58 0 +59 13.83497 +60 28.44622 + +Charge difference profile (A^-1): +1 -0.001014962 +2 0.0021348 +3 0 +4 -0.001495636 +5 0.002703928 +6 0 +7 -0.00213292 +8 0.00357256 +9 0 +10 -0.003682149 +11 0.004795032 +12 0 +13 -0.004638955 +14 0.006435386 +15 0 +16 -0.00584528 +17 0.008543182 +18 0 +19 -0.008194513 +20 0.01183381 +21 0 +22 -0.01204051 +23 0.01781352 +24 0 +25 -0.01620223 +26 0.03042189 +27 0 +28 -0.0199665 +29 0.06203836 +30 0 +31 -0.01956212 +32 0.1791958 +33 0 +34 -0.006617979 +35 0.9762971 +36 0 +37 -4.516891 +38 -0.5315841 +39 -0.2678842 +40 0 +41 -0.3013852 +42 -0.1778737 +43 0 +44 -0.03879798 +45 -0.03596585 +46 0 +47 0.02440225 +48 0.005378288 +49 0 +50 0.01422076 +51 0.006749394 +52 0 +53 -0.001782333 +54 0.003449553 +55 0 +56 -0.01272718 +57 -0.004038792 +58 0 +59 -0.02461961 +60 -0.0236521 + + +Inner cycle number 1: +Max det_pot = 0.004869802 + +Inner cycle number 2: +Max det_pot = 0.0009781302 + +Inner cycle number 3: +Max det_pot = 0.0008838882 + +Inner cycle number 4: +Max det_pot = 0.0007984372 + +Inner cycle number 5: +Max det_pot = 0.0007209914 + +Inner cycle number 6: +Max det_pot = 0.0006508474 + +Inner cycle number 7: +Max det_pot = 0.0005873557 + +Inner cycle number 8: +Max det_pot = 0.0005299174 + +Inner cycle number 9: +Max det_pot = 0.0004839665 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004071449 +1 0.0004922189 +2 0.0004768948 +3 0.0005418965 +4 0.0008289691 +5 0.0009697057 +6 0.00120286 +7 0.001736062 +8 0.002059432 +9 0.002493207 +10 0.003399937 +11 0.003990866 +12 0.004697676 +13 0.005968461 +14 0.006716191 +15 0.007526169 +16 0.008943822 +17 0.009406556 +18 0.00972161 +19 0.01063303 +20 0.009650134 +21 0.007995791 +22 0.006759751 +23 0.001742198 +24 -0.004976348 +25 -0.01190376 +26 -0.02612011 +27 -0.04371442 +28 -0.06275481 +29 -0.095545 +30 -0.1339786 +31 -0.1759806 +32 -0.2475507 +33 -0.3271036 +34 -0.4137173 +35 -0.6232426 +36 -0.9846737 +37 -0.706024 +38 -0.4229838 +39 -0.3185729 +40 -0.2141621 +41 -0.112275 +42 -0.07400058 +43 -0.0357262 +44 -0.01188352 +45 -0.003545553 +46 0.004792417 +47 0.004886665 +48 0.004075816 +49 0.003264968 +50 0.0006767221 +51 -0.001203361 +52 -0.003083444 +53 -0.003919976 +54 -0.006234819 +55 -0.008549662 +56 -0.008978485 +57 -0.01237203 +58 -0.01576558 +59 -0.01570207 +Maximum potential change = 0.0006710332 +Maximum charge distribution change = 0.001926491 + +Current early stop count is: 0 + +Starting outer iteration number: 715 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999866 +2 3.996663 +3 0 +4 4.000356 +5 3.996081 +6 0 +7 4.000985 +8 3.995227 +9 0 +10 4.002544 +11 3.993992 +12 0 +13 4.003493 +14 3.992366 +15 0 +16 4.004711 +17 3.990246 +18 0 +19 4.007054 +20 3.98697 +21 0 +22 4.01091 +23 3.980976 +24 0 +25 4.015061 +26 3.968376 +27 0 +28 4.01883 +29 3.936733 +30 0 +31 4.018407 +32 3.819559 +33 0 +34 4.005461 +35 3.022395 +36 0 +37 32.93772 +38 14.3465 +39 28.69285 +40 0 +41 14.1116 +42 28.60047 +43 0 +44 13.85516 +45 28.46141 +46 0 +47 13.78596 +48 28.41721 +49 0 +50 13.80207 +51 28.41864 +52 0 +53 13.81211 +54 28.41911 +55 0 +56 13.82901 +57 28.42942 +58 0 +59 13.83495 +60 28.44621 + +Charge difference profile (A^-1): +1 -0.001017513 +2 0.002135126 +3 0 +4 -0.001498507 +5 0.002703917 +6 0 +7 -0.002136402 +8 0.003571894 +9 0 +10 -0.003686607 +11 0.004793362 +12 0 +13 -0.004645109 +14 0.006432438 +15 0 +16 -0.005853693 +17 0.008538761 +18 0 +19 -0.008205226 +20 0.01182836 +21 0 +22 -0.0120525 +23 0.01780903 +24 0 +25 -0.01621312 +26 0.03042258 +27 0 +28 -0.01997248 +29 0.06205189 +30 0 +31 -0.01955908 +32 0.1792394 +33 0 +34 -0.006603792 +35 0.9763894 +36 0 +37 -4.515153 +38 -0.5302008 +39 -0.2674594 +40 0 +41 -0.3012491 +42 -0.1778956 +43 0 +44 -0.03885912 +45 -0.03602489 +46 0 +47 0.02438641 +48 0.005357671 +49 0 +50 0.01423517 +51 0.006752148 +52 0 +53 -0.001763462 +54 0.003456392 +55 0 +56 -0.01271242 +57 -0.004031671 +58 0 +59 -0.02460645 +60 -0.02364415 + + +Inner cycle number 1: +Max det_pot = 0.00486472 + +Inner cycle number 2: +Max det_pot = 0.0009764589 + +Inner cycle number 3: +Max det_pot = 0.0008823718 + +Inner cycle number 4: +Max det_pot = 0.0007970624 + +Inner cycle number 5: +Max det_pot = 0.0007197458 + +Inner cycle number 6: +Max det_pot = 0.0006497196 + +Inner cycle number 7: +Max det_pot = 0.0005863351 + +Inner cycle number 8: +Max det_pot = 0.0005289944 + +Inner cycle number 9: +Max det_pot = 0.0004837897 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004110716 +1 0.0004962529 +2 0.0004809913 +3 0.0005460499 +4 0.0008334284 +5 0.000974416 +6 0.001207759 +7 0.001741389 +8 0.002065047 +9 0.002498911 +10 0.003405915 +11 0.003996721 +12 0.00470291 +13 0.005973097 +14 0.00671922 +15 0.007526495 +16 0.008941116 +17 0.009398699 +18 0.009706561 +19 0.0106099 +20 0.009615236 +21 0.007945939 +22 0.006693441 +23 0.00165414 +24 -0.005090225 +25 -0.01204521 +26 -0.02629523 +27 -0.04392711 +28 -0.06300612 +29 -0.09583989 +30 -0.1343189 +31 -0.1763651 +32 -0.2479812 +33 -0.3275772 +34 -0.4142273 +35 -0.6237866 +36 -0.9852765 +37 -0.7065261 +38 -0.4234844 +39 -0.3189781 +40 -0.2144717 +41 -0.1124934 +42 -0.0741601 +43 -0.03582677 +44 -0.01193335 +45 -0.00357577 +46 0.004781808 +47 0.004887384 +48 0.004079549 +49 0.003271714 +50 0.0006814979 +51 -0.001199651 +52 -0.003080799 +53 -0.003921333 +54 -0.006237891 +55 -0.008554449 +56 -0.008986584 +57 -0.01238112 +58 -0.01577565 +59 -0.01571389 +Maximum potential change = 0.0006698777 +Maximum charge distribution change = 0.001931566 + +Current early stop count is: 0 + +Starting outer iteration number: 716 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999868 +2 3.996663 +3 0 +4 4.000358 +5 3.99608 +6 0 +7 4.000988 +8 3.995226 +9 0 +10 4.002548 +11 3.993992 +12 0 +13 4.0035 +14 3.992368 +15 0 +16 4.004719 +17 3.990249 +18 0 +19 4.007064 +20 3.986974 +21 0 +22 4.010922 +23 3.980979 +24 0 +25 4.015072 +26 3.968373 +27 0 +28 4.018835 +29 3.936717 +30 0 +31 4.018404 +32 3.819513 +33 0 +34 4.005447 +35 3.022301 +36 0 +37 32.93598 +38 14.34512 +39 28.69242 +40 0 +41 14.11146 +42 28.60049 +43 0 +44 13.85522 +45 28.46147 +46 0 +47 13.78598 +48 28.41723 +49 0 +50 13.80205 +51 28.41863 +52 0 +53 13.81209 +54 28.41911 +55 0 +56 13.829 +57 28.42941 +58 0 +59 13.83494 +60 28.44621 + +Charge difference profile (A^-1): +1 -0.001020042 +2 0.002136096 +3 0 +4 -0.001501345 +5 0.002704795 +6 0 +7 -0.002139842 +8 0.003572323 +9 0 +10 -0.00369103 +11 0.004792664 +12 0 +13 -0.004651221 +14 0.006430594 +15 0 +16 -0.005862043 +17 0.008535798 +18 0 +19 -0.008215863 +20 0.01182463 +21 0 +22 -0.01206441 +23 0.01780612 +24 0 +25 -0.01622392 +26 0.03042521 +27 0 +28 -0.01997834 +29 0.06206785 +30 0 +31 -0.01955591 +32 0.1792858 +33 0 +34 -0.006589513 +35 0.9764838 +36 0 +37 -4.513409 +38 -0.5288156 +39 -0.2670335 +40 0 +41 -0.3011119 +42 -0.1779171 +43 0 +44 -0.03892008 +45 -0.03608388 +46 0 +47 0.02437053 +48 0.005337026 +49 0 +50 0.01424953 +51 0.006754879 +52 0 +53 -0.001744576 +54 0.003463243 +55 0 +56 -0.01269759 +57 -0.004024514 +58 0 +59 -0.02459329 +60 -0.02363621 + + +Inner cycle number 1: +Max det_pot = 0.00485972 + +Inner cycle number 2: +Max det_pot = 0.0009747854 + +Inner cycle number 3: +Max det_pot = 0.0008808534 + +Inner cycle number 4: +Max det_pot = 0.0007956857 + +Inner cycle number 5: +Max det_pot = 0.0007184986 + +Inner cycle number 6: +Max det_pot = 0.0006485903 + +Inner cycle number 7: +Max det_pot = 0.0005853133 + +Inner cycle number 8: +Max det_pot = 0.0005280702 + +Inner cycle number 9: +Max det_pot = 0.0004835999 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004149964 +1 0.0005002886 +2 0.0004850876 +3 0.0005502013 +4 0.0008378887 +5 0.0009791231 +6 0.001212651 +7 0.001746713 +8 0.002070651 +9 0.002504599 +10 0.003411877 +11 0.004002551 +12 0.004708107 +13 0.005977693 +14 0.006722193 +15 0.00752675 +16 0.008938328 +17 0.009390739 +18 0.009691392 +19 0.01058663 +20 0.009580176 +21 0.00789592 +22 0.006626943 +23 0.001565877 +24 -0.005204281 +25 -0.01218687 +26 -0.02647053 +27 -0.04413991 +28 -0.06325754 +29 -0.09613487 +30 -0.1346592 +31 -0.1767494 +32 -0.2484116 +33 -0.3280503 +34 -0.4147367 +35 -0.6243299 +36 -0.9858783 +37 -0.7070274 +38 -0.4239846 +39 -0.3193829 +40 -0.2147812 +41 -0.112712 +42 -0.07431971 +43 -0.03592744 +44 -0.01198327 +45 -0.003606059 +46 0.004771148 +47 0.004888075 +48 0.004083265 +49 0.003278454 +50 0.0006862769 +51 -0.001195935 +52 -0.003078148 +53 -0.003922682 +54 -0.006240955 +55 -0.008559228 +56 -0.008994674 +57 -0.01239019 +58 -0.01578571 +59 -0.0157257 +Maximum potential change = 0.0006687207 +Maximum charge distribution change = 0.001937316 + +Current early stop count is: 0 + +Starting outer iteration number: 717 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999871 +2 3.996661 +3 0 +4 4.000361 +5 3.996078 +6 0 +7 4.000992 +8 3.995225 +9 0 +10 4.002553 +11 3.993992 +12 0 +13 4.003506 +14 3.992369 +15 0 +16 4.004727 +17 3.99025 +18 0 +19 4.007075 +20 3.986976 +21 0 +22 4.010933 +23 3.98098 +24 0 +25 4.015083 +26 3.968369 +27 0 +28 4.018841 +29 3.936698 +30 0 +31 4.018401 +32 3.819463 +33 0 +34 4.005432 +35 3.022204 +36 0 +37 32.93423 +38 14.34373 +39 28.692 +40 0 +41 14.11132 +42 28.60051 +43 0 +44 13.85528 +45 28.46153 +46 0 +47 13.78599 +48 28.41725 +49 0 +50 13.80204 +51 28.41863 +52 0 +53 13.81207 +54 28.4191 +55 0 +56 13.82898 +57 28.42941 +58 0 +59 13.83493 +60 28.4462 + +Charge difference profile (A^-1): +1 -0.001022537 +2 0.002137752 +3 0 +4 -0.001504139 +5 0.002706628 +6 0 +7 -0.002143228 +8 0.003573938 +9 0 +10 -0.003695406 +11 0.004793015 +12 0 +13 -0.004657278 +14 0.006429942 +15 0 +16 -0.005870315 +17 0.00853442 +18 0 +19 -0.008226407 +20 0.01182277 +21 0 +22 -0.01207624 +23 0.01780495 +24 0 +25 -0.01623461 +26 0.03042996 +27 0 +28 -0.01998405 +29 0.06208648 +30 0 +31 -0.01955259 +32 0.1793353 +33 0 +34 -0.006575115 +35 0.9765807 +36 0 +37 -4.51166 +38 -0.5274285 +39 -0.2666065 +40 0 +41 -0.3009738 +42 -0.1779381 +43 0 +44 -0.0389808 +45 -0.03614278 +46 0 +47 0.02435464 +48 0.005316348 +49 0 +50 0.01426378 +51 0.006757542 +52 0 +53 -0.001725715 +54 0.003470093 +55 0 +56 -0.01268274 +57 -0.004017338 +58 0 +59 -0.02458012 +60 -0.02362826 + + +Inner cycle number 1: +Max det_pot = 0.004854781 + +Inner cycle number 2: +Max det_pot = 0.0009731097 + +Inner cycle number 3: +Max det_pot = 0.0008793329 + +Inner cycle number 4: +Max det_pot = 0.0007943073 + +Inner cycle number 5: +Max det_pot = 0.0007172497 + +Inner cycle number 6: +Max det_pot = 0.0006474596 + +Inner cycle number 7: +Max det_pot = 0.0005842901 + +Inner cycle number 8: +Max det_pot = 0.0005271449 + +Inner cycle number 9: +Max det_pot = 0.000483398 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004189202 +1 0.0005043281 +2 0.0004891837 +3 0.0005543514 +4 0.000842353 +5 0.0009838275 +6 0.001217538 +7 0.001752037 +8 0.002076246 +9 0.002510272 +10 0.003417826 +11 0.004008355 +12 0.004713269 +13 0.005982251 +14 0.00672511 +15 0.007526934 +16 0.008935463 +17 0.009382675 +18 0.009676103 +19 0.01056323 +20 0.009544956 +21 0.007845733 +22 0.006560261 +23 0.001477411 +24 -0.005318518 +25 -0.01232871 +26 -0.02664603 +27 -0.04435282 +28 -0.06350906 +29 -0.09642993 +30 -0.1349993 +31 -0.1771337 +32 -0.2488417 +33 -0.3285229 +34 -0.4152454 +35 -0.6248724 +36 -0.9864789 +37 -0.7075278 +38 -0.4244843 +39 -0.3197875 +40 -0.2150907 +41 -0.1129306 +42 -0.0744794 +43 -0.0360282 +44 -0.01203328 +45 -0.003636421 +46 0.004760436 +47 0.00488874 +48 0.004086963 +49 0.003285186 +50 0.0006910591 +51 -0.001192215 +52 -0.00307549 +53 -0.003924022 +54 -0.006244011 +55 -0.008563999 +56 -0.009002757 +57 -0.01239926 +58 -0.01579576 +59 -0.0157375 +Maximum potential change = 0.0006675622 +Maximum charge distribution change = 0.001943071 + +Current early stop count is: 0 + +Starting outer iteration number: 718 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999873 +2 3.996659 +3 0 +4 4.000364 +5 3.996077 +6 0 +7 4.000995 +8 3.995223 +9 0 +10 4.002557 +11 3.993992 +12 0 +13 4.003512 +14 3.992369 +15 0 +16 4.004736 +17 3.990252 +18 0 +19 4.007085 +20 3.986978 +21 0 +22 4.010945 +23 3.980981 +24 0 +25 4.015094 +26 3.968364 +27 0 +28 4.018847 +29 3.93668 +30 0 +31 4.018398 +32 3.819414 +33 0 +34 4.005418 +35 3.022108 +36 0 +37 32.93248 +38 14.34234 +39 28.69157 +40 0 +41 14.11118 +42 28.60053 +43 0 +44 13.85534 +45 28.46159 +46 0 +47 13.78601 +48 28.41727 +49 0 +50 13.80202 +51 28.41863 +52 0 +53 13.81205 +54 28.41909 +55 0 +56 13.82897 +57 28.4294 +58 0 +59 13.83491 +60 28.44619 + +Charge difference profile (A^-1): +1 -0.001025025 +2 0.002139314 +3 0 +4 -0.001506927 +5 0.002708337 +6 0 +7 -0.002146609 +8 0.003575404 +9 0 +10 -0.003699774 +11 0.004793231 +12 0 +13 -0.004663327 +14 0.006429141 +15 0 +16 -0.005878576 +17 0.008532858 +18 0 +19 -0.008236934 +20 0.01182071 +21 0 +22 -0.01208803 +23 0.0178036 +24 0 +25 -0.01624527 +26 0.03043452 +27 0 +28 -0.01998974 +29 0.06210487 +30 0 +31 -0.01954925 +32 0.1793846 +33 0 +34 -0.006560703 +35 0.9766771 +36 0 +37 -4.509907 +38 -0.52604 +39 -0.2661784 +40 0 +41 -0.3008348 +42 -0.1779586 +43 0 +44 -0.03904127 +45 -0.03620159 +46 0 +47 0.02433876 +48 0.005295645 +49 0 +50 0.01427796 +51 0.006760159 +52 0 +53 -0.001706906 +54 0.003476922 +55 0 +56 -0.01266794 +57 -0.004010192 +58 0 +59 -0.02456695 +60 -0.02362032 + + +Inner cycle number 1: +Max det_pot = 0.004849905 + +Inner cycle number 2: +Max det_pot = 0.0009714323 + +Inner cycle number 3: +Max det_pot = 0.000877811 + +Inner cycle number 4: +Max det_pot = 0.0007929275 + +Inner cycle number 5: +Max det_pot = 0.0007159997 + +Inner cycle number 6: +Max det_pot = 0.0006463278 + +Inner cycle number 7: +Max det_pot = 0.000583266 + +Inner cycle number 8: +Max det_pot = 0.0005262187 + +Inner cycle number 9: +Max det_pot = 0.0004831853 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004228433 +1 0.0005083705 +2 0.0004932799 +3 0.0005585004 +4 0.0008468201 +5 0.0009885292 +6 0.001222421 +7 0.00175736 +8 0.002081831 +9 0.002515931 +10 0.003423761 +11 0.004014134 +12 0.004718397 +13 0.00598677 +14 0.006727972 +15 0.007527048 +16 0.008932518 +17 0.009374508 +18 0.009660695 +19 0.0105397 +20 0.009509576 +21 0.007795379 +22 0.006493396 +23 0.001388745 +24 -0.005432936 +25 -0.01247074 +26 -0.02682172 +27 -0.04456585 +28 -0.06376069 +29 -0.09672506 +30 -0.1353394 +31 -0.1775178 +32 -0.2492716 +33 -0.3289951 +34 -0.4157535 +35 -0.6254141 +36 -0.9870786 +37 -0.7080272 +38 -0.4249837 +39 -0.3201918 +40 -0.2154 +41 -0.1131493 +42 -0.07463918 +43 -0.03612906 +44 -0.01208338 +45 -0.003666855 +46 0.004749673 +47 0.004889377 +48 0.004090644 +49 0.003291912 +50 0.0006958443 +51 -0.00118849 +52 -0.003072825 +53 -0.003925355 +54 -0.006247059 +55 -0.008568762 +56 -0.00901083 +57 -0.01240832 +58 -0.0158058 +59 -0.01574929 +Maximum potential change = 0.0006664025 +Maximum charge distribution change = 0.001947896 + +Current early stop count is: 0 + +Starting outer iteration number: 719 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999876 +2 3.996658 +3 0 +4 4.000367 +5 3.996075 +6 0 +7 4.000998 +8 3.995222 +9 0 +10 4.002561 +11 3.993992 +12 0 +13 4.003518 +14 3.992371 +15 0 +16 4.004744 +17 3.990254 +18 0 +19 4.007096 +20 3.986981 +21 0 +22 4.010957 +23 3.980983 +24 0 +25 4.015104 +26 3.96836 +27 0 +28 4.018853 +29 3.936663 +30 0 +31 4.018394 +32 3.819366 +33 0 +34 4.005403 +35 3.022013 +36 0 +37 32.93072 +38 14.34095 +39 28.69114 +40 0 +41 14.11104 +42 28.60055 +43 0 +44 13.8554 +45 28.46165 +46 0 +47 13.78602 +48 28.4173 +49 0 +50 13.80201 +51 28.41863 +52 0 +53 13.81204 +54 28.41909 +55 0 +56 13.82895 +57 28.42939 +58 0 +59 13.8349 +60 28.44618 + +Charge difference profile (A^-1): +1 -0.001027523 +2 0.002140523 +3 0 +4 -0.001509729 +5 0.002709571 +6 0 +7 -0.002150007 +8 0.003576294 +9 0 +10 -0.003704154 +11 0.004792933 +12 0 +13 -0.004669388 +14 0.006427763 +15 0 +16 -0.005886854 +17 0.00853055 +18 0 +19 -0.008247475 +20 0.0118178 +21 0 +22 -0.01209983 +23 0.01780148 +24 0 +25 -0.01625593 +26 0.03043817 +27 0 +28 -0.01999544 +29 0.06212213 +30 0 +31 -0.01954594 +32 0.1794325 +33 0 +34 -0.006546314 +35 0.9767722 +36 0 +37 -4.50815 +38 -0.5246501 +39 -0.2657496 +40 0 +41 -0.3006948 +42 -0.1779786 +43 0 +44 -0.03910151 +45 -0.0362603 +46 0 +47 0.02432288 +48 0.005274922 +49 0 +50 0.01429211 +51 0.006762754 +52 0 +53 -0.001688135 +54 0.003483731 +55 0 +56 -0.0126532 +57 -0.004003075 +58 0 +59 -0.0245538 +60 -0.02361237 + + +Inner cycle number 1: +Max det_pot = 0.00484509 + +Inner cycle number 2: +Max det_pot = 0.0009697534 + +Inner cycle number 3: +Max det_pot = 0.0008762879 + +Inner cycle number 4: +Max det_pot = 0.0007915466 + +Inner cycle number 5: +Max det_pot = 0.0007147486 + +Inner cycle number 6: +Max det_pot = 0.0006451951 + +Inner cycle number 7: +Max det_pot = 0.0005822411 + +Inner cycle number 8: +Max det_pot = 0.0005252918 + +Inner cycle number 9: +Max det_pot = 0.0004829633 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004267657 +1 0.0005124146 +2 0.0004973761 +3 0.0005626484 +4 0.0008512881 +5 0.0009932282 +6 0.001227298 +7 0.001762679 +8 0.002087406 +9 0.002521575 +10 0.003429679 +11 0.004019887 +12 0.004723489 +13 0.005991248 +14 0.006730778 +15 0.007527092 +16 0.008929491 +17 0.009366238 +18 0.009645168 +19 0.01051603 +20 0.009474037 +21 0.007744857 +22 0.006426344 +23 0.001299879 +24 -0.005547538 +25 -0.01261296 +26 -0.02699759 +27 -0.044779 +28 -0.06401242 +29 -0.09702025 +30 -0.1356794 +31 -0.1779018 +32 -0.2497013 +33 -0.3294668 +34 -0.4162611 +35 -0.6259551 +36 -0.9876772 +37 -0.7085257 +38 -0.4254827 +39 -0.3205959 +40 -0.2157092 +41 -0.1133681 +42 -0.07479905 +43 -0.03623001 +44 -0.01213358 +45 -0.003697361 +46 0.004738859 +47 0.004889986 +48 0.004094308 +49 0.003298631 +50 0.0007006326 +51 -0.001184761 +52 -0.003070154 +53 -0.00392668 +54 -0.006250099 +55 -0.008573517 +56 -0.009018896 +57 -0.01241736 +58 -0.01581583 +59 -0.01576107 +Maximum potential change = 0.000665242 +Maximum charge distribution change = 0.001952377 + +Current early stop count is: 0 + +Starting outer iteration number: 720 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999878 +2 3.996657 +3 0 +4 4.00037 +5 3.996074 +6 0 +7 4.001002 +8 3.995222 +9 0 +10 4.002566 +11 3.993993 +12 0 +13 4.003524 +14 3.992373 +15 0 +16 4.004752 +17 3.990257 +18 0 +19 4.007106 +20 3.986984 +21 0 +22 4.010969 +23 3.980986 +24 0 +25 4.015115 +26 3.968358 +27 0 +28 4.018858 +29 3.936646 +30 0 +31 4.018391 +32 3.819319 +33 0 +34 4.005389 +35 3.021919 +36 0 +37 32.92896 +38 14.33956 +39 28.69071 +40 0 +41 14.1109 +42 28.60057 +43 0 +44 13.85546 +45 28.46171 +46 0 +47 13.78604 +48 28.41732 +49 0 +50 13.802 +51 28.41862 +52 0 +53 13.81202 +54 28.41908 +55 0 +56 13.82894 +57 28.42938 +58 0 +59 13.83489 +60 28.44617 + +Charge difference profile (A^-1): +1 -0.001030033 +2 0.002141421 +3 0 +4 -0.001512546 +5 0.002710392 +6 0 +7 -0.002153423 +8 0.003576688 +9 0 +10 -0.003708549 +11 0.004792191 +12 0 +13 -0.004675465 +14 0.006425887 +15 0 +16 -0.005895152 +17 0.008527607 +18 0 +19 -0.008258031 +20 0.01181416 +21 0 +22 -0.01211162 +23 0.01779872 +24 0 +25 -0.01626659 +26 0.03044105 +27 0 +28 -0.02000115 +29 0.06213843 +30 0 +31 -0.01954265 +32 0.1794793 +33 0 +34 -0.006531944 +35 0.9768661 +36 0 +37 -4.506389 +38 -0.5232591 +39 -0.2653198 +40 0 +41 -0.3005539 +42 -0.1779982 +43 0 +44 -0.03916153 +45 -0.03631894 +46 0 +47 0.02430699 +48 0.00525418 +49 0 +50 0.01430624 +51 0.006765336 +52 0 +53 -0.001669389 +54 0.003490524 +55 0 +56 -0.0126385 +57 -0.003995975 +58 0 +59 -0.02454066 +60 -0.02360444 + + +Inner cycle number 1: +Max det_pot = 0.00484033 + +Inner cycle number 2: +Max det_pot = 0.0009680732 + +Inner cycle number 3: +Max det_pot = 0.0008747634 + +Inner cycle number 4: +Max det_pot = 0.0007901645 + +Inner cycle number 5: +Max det_pot = 0.0007134966 + +Inner cycle number 6: +Max det_pot = 0.0006440616 + +Inner cycle number 7: +Max det_pot = 0.0005812154 + +Inner cycle number 8: +Max det_pot = 0.0005243642 + +Inner cycle number 9: +Max det_pot = 0.0004827332 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004306876 +1 0.0005164593 +2 0.0005014722 +3 0.0005667952 +4 0.0008557556 +5 0.0009979245 +6 0.00123217 +7 0.001767992 +8 0.002092972 +9 0.002527204 +10 0.00343558 +11 0.004025615 +12 0.004728547 +13 0.005995684 +14 0.006733527 +15 0.007527066 +16 0.008926381 +17 0.009357865 +18 0.00962952 +19 0.01049222 +20 0.009438339 +21 0.007694166 +22 0.006359104 +23 0.001210813 +24 -0.005662324 +25 -0.01275537 +26 -0.02717364 +27 -0.04499227 +28 -0.06426426 +29 -0.0973155 +30 -0.1360194 +31 -0.1782857 +32 -0.2501309 +33 -0.329938 +34 -0.4167679 +35 -0.6264952 +36 -0.9882747 +37 -0.7090234 +38 -0.4259812 +39 -0.3209997 +40 -0.2160182 +41 -0.1135869 +42 -0.074959 +43 -0.03633106 +44 -0.01218387 +45 -0.003727939 +46 0.004727993 +47 0.004890568 +48 0.004097955 +49 0.003305343 +50 0.000705424 +51 -0.001181027 +52 -0.003067477 +53 -0.003927997 +54 -0.00625313 +55 -0.008578264 +56 -0.009026953 +57 -0.0124264 +58 -0.01582585 +59 -0.01577284 +Maximum potential change = 0.0006640804 +Maximum charge distribution change = 0.001956831 + +Current early stop count is: 0 + +Starting outer iteration number: 721 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999881 +2 3.996657 +3 0 +4 4.000373 +5 3.996074 +6 0 +7 4.001005 +8 3.995222 +9 0 +10 4.00257 +11 3.993994 +12 0 +13 4.00353 +14 3.992375 +15 0 +16 4.004761 +17 3.990261 +18 0 +19 4.007117 +20 3.986989 +21 0 +22 4.010981 +23 3.980989 +24 0 +25 4.015126 +26 3.968355 +27 0 +28 4.018864 +29 3.936631 +30 0 +31 4.018388 +32 3.819273 +33 0 +34 4.005375 +35 3.021826 +36 0 +37 32.92719 +38 14.33817 +39 28.69028 +40 0 +41 14.11076 +42 28.60059 +43 0 +44 13.85552 +45 28.46177 +46 0 +47 13.78606 +48 28.41734 +49 0 +50 13.80198 +51 28.41862 +52 0 +53 13.812 +54 28.41907 +55 0 +56 13.82893 +57 28.42938 +58 0 +59 13.83488 +60 28.44617 + +Charge difference profile (A^-1): +1 -0.001032553 +2 0.002142083 +3 0 +4 -0.001515378 +5 0.002710904 +6 0 +7 -0.002156856 +8 0.003576715 +9 0 +10 -0.003712957 +11 0.004791118 +12 0 +13 -0.004681556 +14 0.006423643 +15 0 +16 -0.005903463 +17 0.008524199 +18 0 +19 -0.008268596 +20 0.01181 +21 0 +22 -0.01212342 +23 0.01779549 +24 0 +25 -0.01627725 +26 0.0304434 +27 0 +28 -0.02000687 +29 0.06215408 +30 0 +31 -0.01953936 +32 0.1795254 +33 0 +34 -0.006517585 +35 0.9769591 +36 0 +37 -4.504624 +38 -0.5218667 +39 -0.2648891 +40 0 +41 -0.3004121 +42 -0.1780172 +43 0 +44 -0.03922135 +45 -0.0363775 +46 0 +47 0.02429108 +48 0.005233418 +49 0 +50 0.01432035 +51 0.006767904 +52 0 +53 -0.001650663 +54 0.003497307 +55 0 +56 -0.01262381 +57 -0.003988885 +58 0 +59 -0.02452753 +60 -0.02359651 + + +Inner cycle number 1: +Max det_pot = 0.004835616 + +Inner cycle number 2: +Max det_pot = 0.0009663916 + +Inner cycle number 3: +Max det_pot = 0.0008732378 + +Inner cycle number 4: +Max det_pot = 0.0007887814 + +Inner cycle number 5: +Max det_pot = 0.0007122435 + +Inner cycle number 6: +Max det_pot = 0.0006429271 + +Inner cycle number 7: +Max det_pot = 0.0005801889 + +Inner cycle number 8: +Max det_pot = 0.0005234358 + +Inner cycle number 9: +Max det_pot = 0.0004824958 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004346087 +1 0.0005205037 +2 0.0005055682 +3 0.0005709409 +4 0.0008602216 +5 0.001002618 +6 0.001237036 +7 0.001773299 +8 0.002098527 +9 0.002532819 +10 0.003441461 +11 0.004031317 +12 0.00473357 +13 0.006000075 +14 0.006736221 +15 0.007526969 +16 0.008923184 +17 0.009349388 +18 0.009613753 +19 0.01046827 +20 0.009402483 +21 0.007643306 +22 0.006291674 +23 0.00112155 +24 -0.005777296 +25 -0.01289798 +26 -0.02734987 +27 -0.04520567 +28 -0.06451621 +29 -0.09761082 +30 -0.1363593 +31 -0.1786695 +32 -0.2505601 +33 -0.3304088 +34 -0.4172742 +35 -0.6270346 +36 -0.9888713 +37 -0.7095201 +38 -0.4264794 +39 -0.3214033 +40 -0.2163272 +41 -0.1138059 +42 -0.07511903 +43 -0.0364322 +44 -0.01223425 +45 -0.00375859 +46 0.004717076 +47 0.004891122 +48 0.004101585 +49 0.003312047 +50 0.0007102183 +51 -0.001177288 +52 -0.003064793 +53 -0.003929306 +54 -0.006256154 +55 -0.008583003 +56 -0.009035002 +57 -0.01243543 +58 -0.01583586 +59 -0.01578459 +Maximum potential change = 0.000662918 +Maximum charge distribution change = 0.001961279 + +Current early stop count is: 0 + +Starting outer iteration number: 722 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999883 +2 3.996656 +3 0 +4 4.000375 +5 3.996074 +6 0 +7 4.001009 +8 3.995222 +9 0 +10 4.002575 +11 3.993995 +12 0 +13 4.003536 +14 3.992377 +15 0 +16 4.004769 +17 3.990264 +18 0 +19 4.007128 +20 3.986993 +21 0 +22 4.010992 +23 3.980993 +24 0 +25 4.015136 +26 3.968353 +27 0 +28 4.01887 +29 3.936616 +30 0 +31 4.018384 +32 3.819228 +33 0 +34 4.00536 +35 3.021733 +36 0 +37 32.92542 +38 14.33677 +39 28.68985 +40 0 +41 14.11062 +42 28.60061 +43 0 +44 13.85558 +45 28.46182 +46 0 +47 13.78607 +48 28.41736 +49 0 +50 13.80197 +51 28.41862 +52 0 +53 13.81198 +54 28.41907 +55 0 +56 13.82891 +57 28.42937 +58 0 +59 13.83486 +60 28.44616 + +Charge difference profile (A^-1): +1 -0.001035083 +2 0.002142575 +3 0 +4 -0.001518221 +5 0.002711195 +6 0 +7 -0.002160301 +8 0.003576481 +9 0 +10 -0.003717376 +11 0.004789811 +12 0 +13 -0.004687657 +14 0.006421139 +15 0 +16 -0.005911785 +17 0.008520465 +18 0 +19 -0.008279166 +20 0.01180548 +21 0 +22 -0.01213521 +23 0.01779194 +24 0 +25 -0.01628788 +26 0.03044538 +27 0 +28 -0.02001257 +29 0.06216926 +30 0 +31 -0.01953607 +32 0.1795709 +33 0 +34 -0.006503228 +35 0.9770515 +36 0 +37 -4.502855 +38 -0.5204732 +39 -0.2644576 +40 0 +41 -0.3002694 +42 -0.1780358 +43 0 +44 -0.03928095 +45 -0.03643598 +46 0 +47 0.02427514 +48 0.005212635 +49 0 +50 0.01433443 +51 0.006770456 +52 0 +53 -0.001631953 +54 0.00350408 +55 0 +56 -0.01260914 +57 -0.003981801 +58 0 +59 -0.02451442 +60 -0.0235886 + + +Inner cycle number 1: +Max det_pot = 0.004830943 + +Inner cycle number 2: +Max det_pot = 0.0009647087 + +Inner cycle number 3: +Max det_pot = 0.0008717109 + +Inner cycle number 4: +Max det_pot = 0.0007873972 + +Inner cycle number 5: +Max det_pot = 0.0007109896 + +Inner cycle number 6: +Max det_pot = 0.0006417918 + +Inner cycle number 7: +Max det_pot = 0.0005791617 + +Inner cycle number 8: +Max det_pot = 0.0005225068 + +Inner cycle number 9: +Max det_pot = 0.0004822519 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.000438529 +1 0.0005245474 +2 0.0005096638 +3 0.0005750852 +4 0.0008646854 +5 0.001007308 +6 0.001241898 +7 0.001778599 +8 0.002104073 +9 0.002538418 +10 0.003447323 +11 0.004036993 +12 0.004738557 +13 0.006004422 +14 0.006738858 +15 0.007526801 +16 0.0089199 +17 0.009340809 +18 0.009597865 +19 0.01044417 +20 0.009366469 +21 0.007592276 +22 0.006224054 +23 0.00103209 +24 -0.005892454 +25 -0.01304079 +26 -0.02752628 +27 -0.04541919 +28 -0.06476827 +29 -0.09790619 +30 -0.1366991 +31 -0.1790532 +32 -0.2509892 +33 -0.3308791 +34 -0.4177799 +35 -0.6275732 +36 -0.9894667 +37 -0.7100159 +38 -0.4269771 +39 -0.3218066 +40 -0.216636 +41 -0.1140249 +42 -0.07527915 +43 -0.03653344 +44 -0.01228473 +45 -0.003789312 +46 0.004706108 +47 0.004891649 +48 0.004105197 +49 0.003318745 +50 0.0007150156 +51 -0.001173544 +52 -0.003062103 +53 -0.003930606 +54 -0.00625917 +55 -0.008587734 +56 -0.009043043 +57 -0.01244445 +58 -0.01584586 +59 -0.01579634 +Maximum potential change = 0.0006617547 +Maximum charge distribution change = 0.001965697 + +Current early stop count is: 0 + +Starting outer iteration number: 723 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999886 +2 3.996656 +3 0 +4 4.000378 +5 3.996074 +6 0 +7 4.001012 +8 3.995223 +9 0 +10 4.002579 +11 3.993997 +12 0 +13 4.003542 +14 3.99238 +15 0 +16 4.004777 +17 3.990268 +18 0 +19 4.007138 +20 3.986998 +21 0 +22 4.011004 +23 3.980997 +24 0 +25 4.015147 +26 3.968352 +27 0 +28 4.018875 +29 3.936601 +30 0 +31 4.018381 +32 3.819182 +33 0 +34 4.005346 +35 3.021641 +36 0 +37 32.92365 +38 14.33538 +39 28.68941 +40 0 +41 14.11047 +42 28.60062 +43 0 +44 13.85564 +45 28.46188 +46 0 +47 13.78609 +48 28.41738 +49 0 +50 13.80195 +51 28.41862 +52 0 +53 13.81196 +54 28.41906 +55 0 +56 13.8289 +57 28.42936 +58 0 +59 13.83485 +60 28.44615 + +Charge difference profile (A^-1): +1 -0.00103762 +2 0.002142956 +3 0 +4 -0.001521074 +5 0.002711342 +6 0 +7 -0.002163757 +8 0.003576075 +9 0 +10 -0.003721804 +11 0.004788349 +12 0 +13 -0.004693765 +14 0.006418463 +15 0 +16 -0.005920113 +17 0.008516517 +18 0 +19 -0.008289735 +20 0.01180073 +21 0 +22 -0.01214699 +23 0.01778818 +24 0 +25 -0.01629851 +26 0.03044712 +27 0 +28 -0.02001825 +29 0.06218416 +30 0 +31 -0.01953277 +32 0.1796161 +33 0 +34 -0.006488868 +35 0.9771434 +36 0 +37 -4.501082 +38 -0.5190784 +39 -0.2640252 +40 0 +41 -0.3001258 +42 -0.178054 +43 0 +44 -0.03934034 +45 -0.03649439 +46 0 +47 0.02425919 +48 0.005191831 +49 0 +50 0.01434848 +51 0.006772991 +52 0 +53 -0.001613261 +54 0.003510845 +55 0 +56 -0.01259448 +57 -0.003974721 +58 0 +59 -0.02450131 +60 -0.02358068 + + +Inner cycle number 1: +Max det_pot = 0.004826305 + +Inner cycle number 2: +Max det_pot = 0.0009630244 + +Inner cycle number 3: +Max det_pot = 0.0008701829 + +Inner cycle number 4: +Max det_pot = 0.000786012 + +Inner cycle number 5: +Max det_pot = 0.0007097346 + +Inner cycle number 6: +Max det_pot = 0.0006406557 + +Inner cycle number 7: +Max det_pot = 0.0005781337 + +Inner cycle number 8: +Max det_pot = 0.0005215772 + +Inner cycle number 9: +Max det_pot = 0.0004820023 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004424483 +1 0.0005285899 +2 0.0005137592 +3 0.0005792281 +4 0.0008691466 +5 0.001011996 +6 0.001246754 +7 0.001783891 +8 0.002109609 +9 0.002544003 +10 0.003453165 +11 0.004042643 +12 0.00474351 +13 0.006008723 +14 0.006741439 +15 0.007526562 +16 0.008916529 +17 0.009332127 +18 0.009581857 +19 0.01041994 +20 0.009330297 +21 0.007541076 +22 0.006156244 +23 0.0009424331 +24 -0.0060078 +25 -0.01318379 +26 -0.02770287 +27 -0.04563284 +28 -0.06502044 +29 -0.09820162 +30 -0.1370389 +31 -0.1794367 +32 -0.251418 +33 -0.331349 +34 -0.418285 +35 -0.6281111 +36 -0.9900611 +37 -0.7105108 +38 -0.4274745 +39 -0.3222096 +40 -0.2169447 +41 -0.1142439 +42 -0.07543935 +43 -0.03663477 +44 -0.0123353 +45 -0.003820106 +46 0.004695088 +47 0.004892148 +48 0.004108792 +49 0.003325436 +50 0.0007198159 +51 -0.001169796 +52 -0.003059407 +53 -0.003931899 +54 -0.006262178 +55 -0.008592457 +56 -0.009051075 +57 -0.01245346 +58 -0.01585585 +59 -0.01580807 +Maximum potential change = 0.0006605904 +Maximum charge distribution change = 0.001970069 + +Current early stop count is: 0 + +Starting outer iteration number: 724 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999889 +2 3.996655 +3 0 +4 4.000381 +5 3.996073 +6 0 +7 4.001016 +8 3.995223 +9 0 +10 4.002583 +11 3.993998 +12 0 +13 4.003548 +14 3.992383 +15 0 +16 4.004786 +17 3.990272 +18 0 +19 4.007149 +20 3.987003 +21 0 +22 4.011016 +23 3.981001 +24 0 +25 4.015157 +26 3.96835 +27 0 +28 4.018881 +29 3.936586 +30 0 +31 4.018378 +32 3.819137 +33 0 +34 4.005332 +35 3.02155 +36 0 +37 32.92187 +38 14.33398 +39 28.68898 +40 0 +41 14.11033 +42 28.60064 +43 0 +44 13.8557 +45 28.46194 +46 0 +47 13.7861 +48 28.4174 +49 0 +50 13.80194 +51 28.41861 +52 0 +53 13.81194 +54 28.41905 +55 0 +56 13.82888 +57 28.42936 +58 0 +59 13.83484 +60 28.44614 + +Charge difference profile (A^-1): +1 -0.001040163 +2 0.002143281 +3 0 +4 -0.001523933 +5 0.002711411 +6 0 +7 -0.002167221 +8 0.003575576 +9 0 +10 -0.003726237 +11 0.004786802 +12 0 +13 -0.004699879 +14 0.006415693 +15 0 +16 -0.005928443 +17 0.008512451 +18 0 +19 -0.0083003 +20 0.01179584 +21 0 +22 -0.01215875 +23 0.01778433 +24 0 +25 -0.0163091 +26 0.03044875 +27 0 +28 -0.02002391 +29 0.06219891 +30 0 +31 -0.01952945 +32 0.1796612 +33 0 +34 -0.006474495 +35 0.9772349 +36 0 +37 -4.499305 +38 -0.5176825 +39 -0.263592 +40 0 +41 -0.2999813 +42 -0.1780716 +43 0 +44 -0.03939953 +45 -0.03655272 +46 0 +47 0.02424322 +48 0.005171005 +49 0 +50 0.01436251 +51 0.006775506 +52 0 +53 -0.001594585 +54 0.003517602 +55 0 +56 -0.01257983 +57 -0.003967645 +58 0 +59 -0.02448821 +60 -0.02357278 + + +Inner cycle number 1: +Max det_pot = 0.004821697 + +Inner cycle number 2: +Max det_pot = 0.0009613389 + +Inner cycle number 3: +Max det_pot = 0.0008686538 + +Inner cycle number 4: +Max det_pot = 0.0007846258 + +Inner cycle number 5: +Max det_pot = 0.0007084788 + +Inner cycle number 6: +Max det_pot = 0.0006395188 + +Inner cycle number 7: +Max det_pot = 0.0005771049 + +Inner cycle number 8: +Max det_pot = 0.0005206469 + +Inner cycle number 9: +Max det_pot = 0.0004817474 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004463668 +1 0.0005326313 +2 0.0005178541 +3 0.0005833696 +4 0.0008736049 +5 0.00101668 +6 0.001251605 +7 0.001789174 +8 0.002115134 +9 0.002549572 +10 0.003458985 +11 0.004048266 +12 0.004748427 +13 0.006012978 +14 0.006743963 +15 0.007526252 +16 0.00891307 +17 0.009323341 +18 0.009565728 +19 0.01039556 +20 0.009293966 +21 0.007489705 +22 0.006088244 +23 0.0008525804 +24 -0.006123333 +25 -0.01332699 +26 -0.02787963 +27 -0.04584662 +28 -0.06527271 +29 -0.0984971 +30 -0.1373787 +31 -0.1798202 +32 -0.2518466 +33 -0.3318185 +34 -0.4187894 +35 -0.6286482 +36 -0.9906545 +37 -0.7110048 +38 -0.4279714 +39 -0.3226123 +40 -0.2172533 +41 -0.1144631 +42 -0.07559963 +43 -0.0367362 +44 -0.01238596 +45 -0.003850972 +46 0.004684017 +47 0.004892619 +48 0.004112369 +49 0.003332119 +50 0.0007246191 +51 -0.001166043 +52 -0.003056704 +53 -0.003933184 +54 -0.006265178 +55 -0.008597172 +56 -0.009059099 +57 -0.01246247 +58 -0.01586583 +59 -0.01581979 +Maximum potential change = 0.0006594254 +Maximum charge distribution change = 0.001974383 + +Current early stop count is: 0 + +Starting outer iteration number: 725 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999891 +2 3.996655 +3 0 +4 4.000384 +5 3.996073 +6 0 +7 4.001019 +8 3.995224 +9 0 +10 4.002588 +11 3.994 +12 0 +13 4.003554 +14 3.992386 +15 0 +16 4.004794 +17 3.990277 +18 0 +19 4.007159 +20 3.987008 +21 0 +22 4.011028 +23 3.981004 +24 0 +25 4.015168 +26 3.968348 +27 0 +28 4.018887 +29 3.936571 +30 0 +31 4.018374 +32 3.819093 +33 0 +34 4.005317 +35 3.021459 +36 0 +37 32.92009 +38 14.33259 +39 28.68855 +40 0 +41 14.11018 +42 28.60066 +43 0 +44 13.85576 +45 28.462 +46 0 +47 13.78612 +48 28.41742 +49 0 +50 13.80192 +51 28.41861 +52 0 +53 13.81192 +54 28.41905 +55 0 +56 13.82887 +57 28.42935 +58 0 +59 13.83482 +60 28.44613 + +Charge difference profile (A^-1): +1 -0.001042709 +2 0.002143592 +3 0 +4 -0.001526797 +5 0.002711458 +6 0 +7 -0.002170689 +8 0.003575041 +9 0 +10 -0.003730674 +11 0.004785225 +12 0 +13 -0.004705994 +14 0.006412888 +15 0 +16 -0.005936772 +17 0.008508337 +18 0 +19 -0.008310856 +20 0.0117909 +21 0 +22 -0.01217049 +23 0.01778043 +24 0 +25 -0.01631967 +26 0.03045032 +27 0 +28 -0.02002954 +29 0.06221359 +30 0 +31 -0.0195261 +32 0.1797061 +33 0 +34 -0.006460107 +35 0.9773262 +36 0 +37 -4.497524 +38 -0.5162854 +39 -0.2631579 +40 0 +41 -0.2998359 +42 -0.1780888 +43 0 +44 -0.0394585 +45 -0.03661098 +46 0 +47 0.02422723 +48 0.005150156 +49 0 +50 0.01437649 +51 0.006778 +52 0 +53 -0.001575929 +54 0.00352435 +55 0 +56 -0.01256519 +57 -0.003960574 +58 0 +59 -0.02447511 +60 -0.02356488 + + +Inner cycle number 1: +Max det_pot = 0.004817115 + +Inner cycle number 2: +Max det_pot = 0.0009596522 + +Inner cycle number 3: +Max det_pot = 0.0008671235 + +Inner cycle number 4: +Max det_pot = 0.0007832385 + +Inner cycle number 5: +Max det_pot = 0.0007072222 + +Inner cycle number 6: +Max det_pot = 0.0006383811 + +Inner cycle number 7: +Max det_pot = 0.0005760755 + +Inner cycle number 8: +Max det_pot = 0.0005197159 + +Inner cycle number 9: +Max det_pot = 0.0004814877 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004502842 +1 0.0005366715 +2 0.0005219484 +3 0.0005875095 +4 0.0008780604 +5 0.001021361 +6 0.00125645 +7 0.001794449 +8 0.002120649 +9 0.002555127 +10 0.003464786 +11 0.004053864 +12 0.004753308 +13 0.006017187 +14 0.00674643 +15 0.007525871 +16 0.008909523 +17 0.009314451 +18 0.009549477 +19 0.01037104 +20 0.009257478 +21 0.007438165 +22 0.006020054 +23 0.0007625325 +24 -0.006239055 +25 -0.01347037 +26 -0.02805657 +27 -0.04606052 +28 -0.0655251 +29 -0.09879263 +30 -0.1377183 +31 -0.1802036 +32 -0.252275 +33 -0.3322875 +34 -0.4192933 +35 -0.6291845 +36 -0.9912468 +37 -0.711498 +38 -0.4284679 +39 -0.3230148 +40 -0.2175617 +41 -0.1146823 +42 -0.07576 +43 -0.03683771 +44 -0.01243671 +45 -0.00388191 +46 0.004672895 +47 0.004893063 +48 0.004115929 +49 0.003338796 +50 0.0007294253 +51 -0.001162285 +52 -0.003053995 +53 -0.00393446 +54 -0.006268169 +55 -0.008601879 +56 -0.009067115 +57 -0.01247146 +58 -0.0158758 +59 -0.0158315 +Maximum potential change = 0.0006582595 +Maximum charge distribution change = 0.001978628 + +Current early stop count is: 0 + +Starting outer iteration number: 726 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999894 +2 3.996655 +3 0 +4 4.000387 +5 3.996073 +6 0 +7 4.001023 +8 3.995224 +9 0 +10 4.002592 +11 3.994001 +12 0 +13 4.00356 +14 3.992389 +15 0 +16 4.004802 +17 3.990281 +18 0 +19 4.00717 +20 3.987013 +21 0 +22 4.011039 +23 3.981008 +24 0 +25 4.015179 +26 3.968347 +27 0 +28 4.018892 +29 3.936557 +30 0 +31 4.018371 +32 3.819048 +33 0 +34 4.005303 +35 3.021368 +36 0 +37 32.91831 +38 14.33119 +39 28.68811 +40 0 +41 14.11004 +42 28.60068 +43 0 +44 13.85582 +45 28.46206 +46 0 +47 13.78614 +48 28.41744 +49 0 +50 13.80191 +51 28.41861 +52 0 +53 13.8119 +54 28.41904 +55 0 +56 13.82885 +57 28.42934 +58 0 +59 13.83481 +60 28.44613 + +Charge difference profile (A^-1): +1 -0.001045256 +2 0.002143914 +3 0 +4 -0.001529662 +5 0.002711503 +6 0 +7 -0.002174159 +8 0.003574492 +9 0 +10 -0.003735111 +11 0.004783636 +12 0 +13 -0.004712108 +14 0.006410068 +15 0 +16 -0.005945097 +17 0.008504198 +18 0 +19 -0.008321401 +20 0.01178593 +21 0 +22 -0.01218221 +23 0.01777651 +24 0 +25 -0.01633021 +26 0.03045186 +27 0 +28 -0.02003513 +29 0.06222821 +30 0 +31 -0.01952271 +32 0.1797509 +33 0 +34 -0.006445698 +35 0.9774172 +36 0 +37 -4.49574 +38 -0.5148873 +39 -0.262723 +40 0 +41 -0.2996896 +42 -0.1781055 +43 0 +44 -0.03951726 +45 -0.03666916 +46 0 +47 0.02421122 +48 0.005129286 +49 0 +50 0.01439044 +51 0.006780472 +52 0 +53 -0.001557293 +54 0.003531089 +55 0 +56 -0.01255056 +57 -0.003953509 +58 0 +59 -0.02446203 +60 -0.02355699 + + +Inner cycle number 1: +Max det_pot = 0.004812554 + +Inner cycle number 2: +Max det_pot = 0.0009579643 + +Inner cycle number 3: +Max det_pot = 0.0008655922 + +Inner cycle number 4: +Max det_pot = 0.0007818504 + +Inner cycle number 5: +Max det_pot = 0.0007059647 + +Inner cycle number 6: +Max det_pot = 0.0006372426 + +Inner cycle number 7: +Max det_pot = 0.0005750455 + +Inner cycle number 8: +Max det_pot = 0.0005187844 + +Inner cycle number 9: +Max det_pot = 0.0004812238 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004542005 +1 0.0005407105 +2 0.0005260422 +3 0.0005916479 +4 0.0008825131 +5 0.001026039 +6 0.00126129 +7 0.001799716 +8 0.002126153 +9 0.002560666 +10 0.003470565 +11 0.004059434 +12 0.004758154 +13 0.00602135 +14 0.006748841 +15 0.007525419 +16 0.008905888 +17 0.009305458 +18 0.009533106 +19 0.01034638 +20 0.009220832 +21 0.007386453 +22 0.005951675 +23 0.0006722897 +24 -0.006354966 +25 -0.01361396 +26 -0.02823368 +27 -0.04627456 +28 -0.06577759 +29 -0.09908821 +30 -0.138058 +31 -0.1805868 +32 -0.2527031 +33 -0.332756 +34 -0.4197966 +35 -0.6297201 +36 -0.9918381 +37 -0.7119902 +38 -0.428964 +39 -0.323417 +40 -0.2178701 +41 -0.1149016 +42 -0.07592044 +43 -0.03693932 +44 -0.01248756 +45 -0.00391292 +46 0.004661721 +47 0.004893479 +48 0.004119472 +49 0.003345465 +50 0.0007342343 +51 -0.001158523 +52 -0.00305128 +53 -0.003935729 +54 -0.006271153 +55 -0.008606578 +56 -0.009075123 +57 -0.01248044 +58 -0.01588576 +59 -0.0158432 +Maximum potential change = 0.0006570929 +Maximum charge distribution change = 0.001982778 + +Current early stop count is: 0 + +Starting outer iteration number: 727 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999896 +2 3.996654 +3 0 +4 4.00039 +5 3.996073 +6 0 +7 4.001026 +8 3.995225 +9 0 +10 4.002597 +11 3.994003 +12 0 +13 4.003567 +14 3.992391 +15 0 +16 4.004811 +17 3.990285 +18 0 +19 4.00718 +20 3.987018 +21 0 +22 4.011051 +23 3.981012 +24 0 +25 4.015189 +26 3.968345 +27 0 +28 4.018898 +29 3.936542 +30 0 +31 4.018368 +32 3.819003 +33 0 +34 4.005288 +35 3.021277 +36 0 +37 32.91652 +38 14.32979 +39 28.68768 +40 0 +41 14.10989 +42 28.60069 +43 0 +44 13.85588 +45 28.46212 +46 0 +47 13.78615 +48 28.41746 +49 0 +50 13.8019 +51 28.41861 +52 0 +53 13.81189 +54 28.41903 +55 0 +56 13.82884 +57 28.42934 +58 0 +59 13.8348 +60 28.44612 + +Charge difference profile (A^-1): +1 -0.001047805 +2 0.002144211 +3 0 +4 -0.001532531 +5 0.002711489 +6 0 +7 -0.002177632 +8 0.003573844 +9 0 +10 -0.003739551 +11 0.004781958 +12 0 +13 -0.004718223 +14 0.006407145 +15 0 +16 -0.005953421 +17 0.00849991 +18 0 +19 -0.008331939 +20 0.01178075 +21 0 +22 -0.01219391 +23 0.01777242 +24 0 +25 -0.01634072 +26 0.03045315 +27 0 +28 -0.0200407 +29 0.06224252 +30 0 +31 -0.0195193 +32 0.1797953 +33 0 +34 -0.006431276 +35 0.9775076 +36 0 +37 -4.493951 +38 -0.5134883 +39 -0.2622873 +40 0 +41 -0.2995425 +42 -0.1781217 +43 0 +44 -0.03957581 +45 -0.03672726 +46 0 +47 0.0241952 +48 0.005108394 +49 0 +50 0.01440436 +51 0.006782922 +52 0 +53 -0.001538683 +54 0.003537814 +55 0 +56 -0.01253596 +57 -0.003946457 +58 0 +59 -0.02444895 +60 -0.0235491 + + +Inner cycle number 1: +Max det_pot = 0.004808014 + +Inner cycle number 2: +Max det_pot = 0.0009562753 + +Inner cycle number 3: +Max det_pot = 0.00086406 + +Inner cycle number 4: +Max det_pot = 0.0007804615 + +Inner cycle number 5: +Max det_pot = 0.0007047064 + +Inner cycle number 6: +Max det_pot = 0.0006361036 + +Inner cycle number 7: +Max det_pot = 0.0005740149 + +Inner cycle number 8: +Max det_pot = 0.0005178524 + +Inner cycle number 9: +Max det_pot = 0.0004809559 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004581159 +1 0.0005447482 +2 0.0005301353 +3 0.0005957847 +4 0.0008869627 +5 0.001030713 +6 0.001266124 +7 0.001804974 +8 0.002131647 +9 0.00256619 +10 0.003476323 +11 0.004064978 +12 0.004762964 +13 0.006025467 +14 0.006751194 +15 0.007524895 +16 0.008902165 +17 0.009296361 +18 0.009516613 +19 0.01032158 +20 0.009184028 +21 0.00733457 +22 0.005883106 +23 0.0005818526 +24 -0.006471065 +25 -0.01375773 +26 -0.02841097 +27 -0.04648873 +28 -0.06603019 +29 -0.09938384 +30 -0.1383976 +31 -0.1809699 +32 -0.253131 +33 -0.3332242 +34 -0.4202992 +35 -0.6302548 +36 -0.9924283 +37 -0.7124814 +38 -0.4294597 +39 -0.323819 +40 -0.2181783 +41 -0.1151209 +42 -0.07608097 +43 -0.03704103 +44 -0.0125385 +45 -0.003944002 +46 0.004650496 +47 0.004893867 +48 0.004122997 +49 0.003352127 +50 0.0007390461 +51 -0.001154756 +52 -0.003048558 +53 -0.00393699 +54 -0.006274129 +55 -0.008611269 +56 -0.009083122 +57 -0.01248942 +58 -0.01589571 +59 -0.01585489 +Maximum potential change = 0.0006559255 +Maximum charge distribution change = 0.001986763 + +Current early stop count is: 0 + +Starting outer iteration number: 728 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999899 +2 3.996654 +3 0 +4 4.000393 +5 3.996074 +6 0 +7 4.001029 +8 3.995226 +9 0 +10 4.002601 +11 3.994005 +12 0 +13 4.003573 +14 3.992395 +15 0 +16 4.004819 +17 3.99029 +18 0 +19 4.007191 +20 3.987024 +21 0 +22 4.011063 +23 3.981017 +24 0 +25 4.0152 +26 3.968345 +27 0 +28 4.018903 +29 3.936529 +30 0 +31 4.018364 +32 3.81896 +33 0 +34 4.005274 +35 3.021188 +36 0 +37 32.91473 +38 14.32839 +39 28.68724 +40 0 +41 14.10974 +42 28.60071 +43 0 +44 13.85594 +45 28.46217 +46 0 +47 13.78617 +48 28.41748 +49 0 +50 13.80188 +51 28.4186 +52 0 +53 13.81187 +54 28.41903 +55 0 +56 13.82882 +57 28.42933 +58 0 +59 13.83478 +60 28.44611 + +Charge difference profile (A^-1): +1 -0.001050361 +2 0.002144322 +3 0 +4 -0.00153541 +5 0.002711171 +6 0 +7 -0.002181122 +8 0.003572775 +9 0 +10 -0.003744001 +11 0.004779903 +12 0 +13 -0.00472435 +14 0.006403792 +15 0 +16 -0.005961761 +17 0.008495037 +18 0 +19 -0.008342488 +20 0.01177484 +21 0 +22 -0.01220561 +23 0.01776765 +24 0 +25 -0.01635122 +26 0.03045353 +27 0 +28 -0.02004627 +29 0.06225573 +30 0 +31 -0.01951591 +32 0.1798384 +33 0 +34 -0.00641687 +35 0.9775968 +36 0 +37 -4.49216 +38 -0.5120884 +39 -0.2618508 +40 0 +41 -0.2993945 +42 -0.1781375 +43 0 +44 -0.03963415 +45 -0.03678529 +46 0 +47 0.02417916 +48 0.005087484 +49 0 +50 0.01441827 +51 0.006785368 +52 0 +53 -0.001520101 +54 0.00354452 +55 0 +56 -0.01252141 +57 -0.003939436 +58 0 +59 -0.0244359 +60 -0.02354122 + + +Inner cycle number 1: +Max det_pot = 0.004803497 + +Inner cycle number 2: +Max det_pot = 0.0009545855 + +Inner cycle number 3: +Max det_pot = 0.0008625271 + +Inner cycle number 4: +Max det_pot = 0.0007790719 + +Inner cycle number 5: +Max det_pot = 0.0007034476 + +Inner cycle number 6: +Max det_pot = 0.000634964 + +Inner cycle number 7: +Max det_pot = 0.0005729838 + +Inner cycle number 8: +Max det_pot = 0.00051692 + +Inner cycle number 9: +Max det_pot = 0.0004806848 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.00046203 +1 0.0005487842 +2 0.0005342276 +3 0.0005999197 +4 0.0008914082 +5 0.001035384 +6 0.001270952 +7 0.001810222 +8 0.00213713 +9 0.002571698 +10 0.003482059 +11 0.004070495 +12 0.004767738 +13 0.006029535 +14 0.006753489 +15 0.007524299 +16 0.008898351 +17 0.009287161 +18 0.009499998 +19 0.01029663 +20 0.009147067 +21 0.007282516 +22 0.005814346 +23 0.0004912215 +24 -0.006587354 +25 -0.0139017 +26 -0.02858843 +27 -0.04670303 +28 -0.06628289 +29 -0.09967952 +30 -0.1387372 +31 -0.1813529 +32 -0.2535586 +33 -0.3336918 +34 -0.4208013 +35 -0.6307889 +36 -0.9930175 +37 -0.7129718 +38 -0.4299549 +39 -0.3242207 +40 -0.2184864 +41 -0.1153403 +42 -0.07624158 +43 -0.03714282 +44 -0.01258953 +45 -0.003975155 +46 0.00463922 +47 0.004894227 +48 0.004126504 +49 0.003358782 +50 0.0007438608 +51 -0.001150985 +52 -0.003045831 +53 -0.003938242 +54 -0.006277097 +55 -0.008615952 +56 -0.009091113 +57 -0.01249838 +58 -0.01590566 +59 -0.01586657 +Maximum potential change = 0.0006547577 +Maximum charge distribution change = 0.001990422 + +Current early stop count is: 0 + +Starting outer iteration number: 729 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999901 +2 3.996654 +3 0 +4 4.000395 +5 3.996073 +6 0 +7 4.001033 +8 3.995226 +9 0 +10 4.002606 +11 3.994006 +12 0 +13 4.003579 +14 3.992397 +15 0 +16 4.004827 +17 3.990294 +18 0 +19 4.007201 +20 3.987028 +21 0 +22 4.011074 +23 3.981021 +24 0 +25 4.01521 +26 3.968343 +27 0 +28 4.018909 +29 3.936514 +30 0 +31 4.018361 +32 3.818915 +33 0 +34 4.00526 +35 3.021097 +36 0 +37 32.91293 +38 14.32699 +39 28.6868 +40 0 +41 14.10959 +42 28.60072 +43 0 +44 13.85599 +45 28.46223 +46 0 +47 13.78618 +48 28.4175 +49 0 +50 13.80187 +51 28.4186 +52 0 +53 13.81185 +54 28.41902 +55 0 +56 13.82881 +57 28.42932 +58 0 +59 13.83477 +60 28.4461 + +Charge difference profile (A^-1): +1 -0.001052907 +2 0.002144864 +3 0 +4 -0.001538275 +5 0.002711465 +6 0 +7 -0.002184589 +8 0.003572484 +9 0 +10 -0.003748435 +11 0.004778551 +12 0 +13 -0.004730454 +14 0.006401229 +15 0 +16 -0.005970061 +17 0.008491197 +18 0 +19 -0.008352984 +20 0.01177019 +21 0 +22 -0.01221726 +23 0.01776407 +24 0 +25 -0.01636164 +26 0.03045543 +27 0 +28 -0.02005174 +29 0.06227075 +30 0 +31 -0.0195124 +32 0.1798836 +33 0 +34 -0.006402382 +35 0.9776875 +36 0 +37 -4.490365 +38 -0.5106876 +39 -0.2614135 +40 0 +41 -0.2992456 +42 -0.1781528 +43 0 +44 -0.03969233 +45 -0.03684327 +46 0 +47 0.02416305 +48 0.005066552 +49 0 +50 0.01443218 +51 0.006787827 +52 0 +53 -0.00150148 +54 0.003551234 +55 0 +56 -0.01250682 +57 -0.003932393 +58 0 +59 -0.02442287 +60 -0.02353336 + + +Inner cycle number 1: +Max det_pot = 0.004798985 + +Inner cycle number 2: +Max det_pot = 0.0009528944 + +Inner cycle number 3: +Max det_pot = 0.000860993 + +Inner cycle number 4: +Max det_pot = 0.0007776812 + +Inner cycle number 5: +Max det_pot = 0.0007021879 + +Inner cycle number 6: +Max det_pot = 0.0006338236 + +Inner cycle number 7: +Max det_pot = 0.000571952 + +Inner cycle number 8: +Max det_pot = 0.0005159869 + +Inner cycle number 9: +Max det_pot = 0.00048041 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004659431 +1 0.0005528198 +2 0.0005383191 +3 0.0006040532 +4 0.0008958521 +5 0.001040051 +6 0.001275774 +7 0.001815463 +8 0.002142602 +9 0.002577191 +10 0.003487776 +11 0.004075984 +12 0.004772476 +13 0.006033559 +14 0.006755727 +15 0.007523631 +16 0.008894451 +17 0.009277856 +18 0.009483262 +19 0.01027154 +20 0.009109948 +21 0.007230291 +22 0.005745399 +23 0.000400397 +24 -0.006703833 +25 -0.01404586 +26 -0.02876606 +27 -0.04691746 +28 -0.0665357 +29 -0.09997523 +30 -0.1390767 +31 -0.1817358 +32 -0.2539859 +33 -0.3341591 +34 -0.4213028 +35 -0.6313221 +36 -0.9936056 +37 -0.7134613 +38 -0.4304498 +39 -0.3246221 +40 -0.2187944 +41 -0.1155598 +42 -0.07640227 +43 -0.03724471 +44 -0.01264065 +45 -0.004006381 +46 0.004627892 +47 0.00489456 +48 0.004129994 +49 0.003365429 +50 0.0007486784 +51 -0.001147209 +52 -0.003043097 +53 -0.003939487 +54 -0.006280057 +55 -0.008620627 +56 -0.009099096 +57 -0.01250734 +58 -0.01591559 +59 -0.01587824 +Maximum potential change = 0.0006535889 +Maximum charge distribution change = 0.001994799 + +Current early stop count is: 0 + +Starting outer iteration number: 730 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999904 +2 3.996653 +3 0 +4 4.000398 +5 3.996072 +6 0 +7 4.001036 +8 3.995225 +9 0 +10 4.00261 +11 3.994007 +12 0 +13 4.003585 +14 3.992399 +15 0 +16 4.004835 +17 3.990296 +18 0 +19 4.007212 +20 3.987031 +21 0 +22 4.011086 +23 3.981022 +24 0 +25 4.01522 +26 3.968339 +27 0 +28 4.018914 +29 3.936496 +30 0 +31 4.018357 +32 3.818866 +33 0 +34 4.005245 +35 3.021004 +36 0 +37 32.91114 +38 14.32559 +39 28.68636 +40 0 +41 14.10944 +42 28.60074 +43 0 +44 13.85605 +45 28.46229 +46 0 +47 13.7862 +48 28.41752 +49 0 +50 13.80186 +51 28.4186 +52 0 +53 13.81183 +54 28.41901 +55 0 +56 13.82879 +57 28.42931 +58 0 +59 13.83476 +60 28.4461 + +Charge difference profile (A^-1): +1 -0.001055424 +2 0.002146099 +3 0 +4 -0.001541098 +5 0.002712753 +6 0 +7 -0.002188005 +8 0.003573467 +9 0 +10 -0.003752826 +11 0.004778349 +12 0 +13 -0.004736507 +14 0.006399963 +15 0 +16 -0.005978283 +17 0.008489065 +18 0 +19 -0.008363386 +20 0.01176763 +21 0 +22 -0.0122288 +23 0.01776245 +24 0 +25 -0.01637195 +26 0.03045983 +27 0 +28 -0.02005703 +29 0.06228881 +30 0 +31 -0.0195087 +32 0.1799323 +33 0 +34 -0.006387756 +35 0.9777812 +36 0 +37 -4.488565 +38 -0.5092855 +39 -0.2609753 +40 0 +41 -0.2990959 +42 -0.1781676 +43 0 +44 -0.03975026 +45 -0.03690117 +46 0 +47 0.02414694 +48 0.005045589 +49 0 +50 0.01444598 +51 0.006790218 +52 0 +53 -0.001482871 +54 0.003557959 +55 0 +56 -0.01249215 +57 -0.003925304 +58 0 +59 -0.02440981 +60 -0.02352551 + + +Inner cycle number 1: +Max det_pot = 0.004794465 + +Inner cycle number 2: +Max det_pot = 0.0009512019 + +Inner cycle number 3: +Max det_pot = 0.0008594576 + +Inner cycle number 4: +Max det_pot = 0.0007762894 + +Inner cycle number 5: +Max det_pot = 0.0007009272 + +Inner cycle number 6: +Max det_pot = 0.0006326822 + +Inner cycle number 7: +Max det_pot = 0.0005709194 + +Inner cycle number 8: +Max det_pot = 0.0005150531 + +Inner cycle number 9: +Max det_pot = 0.0004801312 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.000469856 +1 0.0005568575 +2 0.0005424102 +3 0.0006081857 +4 0.0009002974 +5 0.001044715 +6 0.001280591 +7 0.001820701 +8 0.002148064 +9 0.002582669 +10 0.003493476 +11 0.004081448 +12 0.004777179 +13 0.006037542 +14 0.006757908 +15 0.007522893 +16 0.00889047 +17 0.009268448 +18 0.009466405 +19 0.01024632 +20 0.009072672 +21 0.007177897 +22 0.005676273 +23 0.0003093801 +24 -0.006820498 +25 -0.0141902 +26 -0.02894386 +27 -0.04713202 +28 -0.0667886 +29 -0.100271 +30 -0.1394161 +31 -0.1821185 +32 -0.2544131 +33 -0.3346259 +34 -0.4218036 +35 -0.6318546 +36 -0.9941926 +37 -0.7139499 +38 -0.4309442 +39 -0.3250232 +40 -0.2191022 +41 -0.1157794 +42 -0.07656304 +43 -0.03734669 +44 -0.01269187 +45 -0.004037678 +46 0.004616513 +47 0.004894864 +48 0.004133467 +49 0.00337207 +50 0.0007534986 +51 -0.001143429 +52 -0.003040356 +53 -0.003940724 +54 -0.006283009 +55 -0.008625295 +56 -0.00910707 +57 -0.01251629 +58 -0.01592551 +59 -0.01588989 +Maximum potential change = 0.0006524192 +Maximum charge distribution change = 0.001999418 + +Current early stop count is: 0 + +Starting outer iteration number: 731 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999906 +2 3.996651 +3 0 +4 4.000401 +5 3.996071 +6 0 +7 4.00104 +8 3.995224 +9 0 +10 4.002614 +11 3.994007 +12 0 +13 4.003591 +14 3.9924 +15 0 +16 4.004844 +17 3.990298 +18 0 +19 4.007222 +20 3.987034 +21 0 +22 4.011097 +23 3.981025 +24 0 +25 4.015231 +26 3.968335 +27 0 +28 4.018919 +29 3.936479 +30 0 +31 4.018353 +32 3.818819 +33 0 +34 4.00523 +35 3.020911 +36 0 +37 32.90933 +38 14.32418 +39 28.68593 +40 0 +41 14.10929 +42 28.60075 +43 0 +44 13.85611 +45 28.46235 +46 0 +47 13.78622 +48 28.41755 +49 0 +50 13.80184 +51 28.4186 +52 0 +53 13.81181 +54 28.41901 +55 0 +56 13.82878 +57 28.42931 +58 0 +59 13.83474 +60 28.44609 + +Charge difference profile (A^-1): +1 -0.001057939 +2 0.002147195 +3 0 +4 -0.001543923 +5 0.002713811 +6 0 +7 -0.002191424 +8 0.003574129 +9 0 +10 -0.003757217 +11 0.004777859 +12 0 +13 -0.004742559 +14 0.006398367 +15 0 +16 -0.005986507 +17 0.008486486 +18 0 +19 -0.008373784 +20 0.01176451 +21 0 +22 -0.01224033 +23 0.01776031 +24 0 +25 -0.01638223 +26 0.03046354 +27 0 +28 -0.02006231 +29 0.06230601 +30 0 +31 -0.01950499 +32 0.1799801 +33 0 +34 -0.006373124 +35 0.9778737 +36 0 +37 -4.486763 +38 -0.5078831 +39 -0.2605364 +40 0 +41 -0.2989455 +42 -0.178182 +43 0 +44 -0.03980796 +45 -0.03695897 +46 0 +47 0.02413084 +48 0.005024604 +49 0 +50 0.01445972 +51 0.006792574 +52 0 +53 -0.001464309 +54 0.003564663 +55 0 +56 -0.01247753 +57 -0.003918239 +58 0 +59 -0.02439676 +60 -0.02351765 + + +Inner cycle number 1: +Max det_pot = 0.004789953 + +Inner cycle number 2: +Max det_pot = 0.0009495086 + +Inner cycle number 3: +Max det_pot = 0.0008579216 + +Inner cycle number 4: +Max det_pot = 0.0007748971 + +Inner cycle number 5: +Max det_pot = 0.0006996659 + +Inner cycle number 6: +Max det_pot = 0.0006315405 + +Inner cycle number 7: +Max det_pot = 0.0005698864 + +Inner cycle number 8: +Max det_pot = 0.000514119 + +Inner cycle number 9: +Max det_pot = 0.0004798491 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004737686 +1 0.0005608964 +2 0.0005465007 +3 0.0006123171 +4 0.0009047428 +5 0.001049375 +6 0.001285404 +7 0.001825934 +8 0.002153515 +9 0.002588132 +10 0.003499158 +11 0.004086884 +12 0.004781847 +13 0.006041483 +14 0.006760032 +15 0.007522084 +16 0.008886405 +17 0.009258937 +18 0.009449429 +19 0.01022096 +20 0.00903524 +21 0.007125332 +22 0.005606964 +23 0.0002181716 +24 -0.006937352 +25 -0.01433473 +26 -0.02912182 +27 -0.04734672 +28 -0.06704159 +29 -0.1005668 +30 -0.1397555 +31 -0.1825011 +32 -0.2548399 +33 -0.3350923 +34 -0.4223039 +35 -0.6323864 +36 -0.9947786 +37 -0.7144376 +38 -0.4314382 +39 -0.3254241 +40 -0.2194099 +41 -0.115999 +42 -0.07672389 +43 -0.03744877 +44 -0.01274318 +45 -0.004069047 +46 0.004605082 +47 0.004895141 +48 0.004136922 +49 0.003378703 +50 0.0007583217 +51 -0.001139644 +52 -0.00303761 +53 -0.003941953 +54 -0.006285953 +55 -0.008629954 +56 -0.009115036 +57 -0.01252523 +58 -0.01593542 +59 -0.01590154 +Maximum potential change = 0.000651249 +Maximum charge distribution change = 0.002002816 + +Current early stop count is: 0 + +Starting outer iteration number: 732 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999909 +2 3.99665 +3 0 +4 4.000404 +5 3.99607 +6 0 +7 4.001043 +8 3.995224 +9 0 +10 4.002619 +11 3.994008 +12 0 +13 4.003597 +14 3.992402 +15 0 +16 4.004852 +17 3.990301 +18 0 +19 4.007233 +20 3.987038 +21 0 +22 4.011109 +23 3.981027 +24 0 +25 4.015241 +26 3.968332 +27 0 +28 4.018925 +29 3.936462 +30 0 +31 4.01835 +32 3.818771 +33 0 +34 4.005216 +35 3.020819 +36 0 +37 32.90753 +38 14.32278 +39 28.68549 +40 0 +41 14.10914 +42 28.60077 +43 0 +44 13.85617 +45 28.46241 +46 0 +47 13.78623 +48 28.41757 +49 0 +50 13.80183 +51 28.41859 +52 0 +53 13.81179 +54 28.419 +55 0 +56 13.82876 +57 28.4293 +58 0 +59 13.83473 +60 28.44608 + +Charge difference profile (A^-1): +1 -0.001060455 +2 0.002148208 +3 0 +4 -0.00154675 +5 0.00271473 +6 0 +7 -0.002194847 +8 0.003574594 +9 0 +10 -0.003761608 +11 0.004777191 +12 0 +13 -0.004748612 +14 0.00639657 +15 0 +16 -0.00599473 +17 0.008483634 +18 0 +19 -0.008384174 +20 0.01176103 +21 0 +22 -0.01225183 +23 0.01775786 +24 0 +25 -0.01639248 +26 0.03046683 +27 0 +28 -0.02006756 +29 0.06232271 +30 0 +31 -0.01950125 +32 0.1800271 +33 0 +34 -0.00635848 +35 0.9779655 +36 0 +37 -4.484957 +38 -0.5064809 +39 -0.2600969 +40 0 +41 -0.2987943 +42 -0.178196 +43 0 +44 -0.03986543 +45 -0.03701669 +46 0 +47 0.02411473 +48 0.005003601 +49 0 +50 0.01447345 +51 0.006794913 +52 0 +53 -0.001445775 +54 0.003571352 +55 0 +56 -0.01246295 +57 -0.003911191 +58 0 +59 -0.02438372 +60 -0.0235098 + + +Inner cycle number 1: +Max det_pot = 0.004785448 + +Inner cycle number 2: +Max det_pot = 0.0009478147 + +Inner cycle number 3: +Max det_pot = 0.000856385 + +Inner cycle number 4: +Max det_pot = 0.0007735043 + +Inner cycle number 5: +Max det_pot = 0.0006984043 + +Inner cycle number 6: +Max det_pot = 0.0006303984 + +Inner cycle number 7: +Max det_pot = 0.000568853 + +Inner cycle number 8: +Max det_pot = 0.0005131846 + +Inner cycle number 9: +Max det_pot = 0.0004795639 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.000477681 +1 0.0005649361 +2 0.0005505907 +3 0.0006164477 +4 0.0009091879 +5 0.001054033 +6 0.001290212 +7 0.001831162 +8 0.002158955 +9 0.002593581 +10 0.003504822 +11 0.004092293 +12 0.00478648 +13 0.006045379 +14 0.006762098 +15 0.007521204 +16 0.008882256 +17 0.009249322 +18 0.009432332 +19 0.01019547 +20 0.008997651 +21 0.007072598 +22 0.005537472 +23 0.0001267718 +24 -0.007054393 +25 -0.01447943 +26 -0.02929996 +27 -0.04756154 +28 -0.06729468 +29 -0.1008626 +30 -0.1400949 +31 -0.1828836 +32 -0.2552665 +33 -0.3355582 +34 -0.4228035 +35 -0.6329173 +36 -0.9953636 +37 -0.7149244 +38 -0.4319318 +39 -0.3258247 +40 -0.2197175 +41 -0.1162187 +42 -0.07688482 +43 -0.03755093 +44 -0.01279457 +45 -0.004100487 +46 0.0045936 +47 0.004895389 +48 0.004140358 +49 0.003385328 +50 0.0007631474 +51 -0.001135855 +52 -0.003034857 +53 -0.003943174 +54 -0.00628889 +55 -0.008634606 +56 -0.009122994 +57 -0.01253416 +58 -0.01594532 +59 -0.01591317 +Maximum potential change = 0.0006500784 +Maximum charge distribution change = 0.002006096 + +Current early stop count is: 0 + +Starting outer iteration number: 733 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999911 +2 3.996649 +3 0 +4 4.000407 +5 3.996069 +6 0 +7 4.001047 +8 3.995224 +9 0 +10 4.002623 +11 3.994008 +12 0 +13 4.003603 +14 3.992404 +15 0 +16 4.00486 +17 3.990304 +18 0 +19 4.007243 +20 3.987041 +21 0 +22 4.01112 +23 3.98103 +24 0 +25 4.015251 +26 3.968329 +27 0 +28 4.01893 +29 3.936446 +30 0 +31 4.018346 +32 3.818725 +33 0 +34 4.005201 +35 3.020728 +36 0 +37 32.90572 +38 14.32138 +39 28.68505 +40 0 +41 14.10899 +42 28.60078 +43 0 +44 13.85622 +45 28.46246 +46 0 +47 13.78625 +48 28.41759 +49 0 +50 13.80181 +51 28.41859 +52 0 +53 13.81177 +54 28.41899 +55 0 +56 13.82875 +57 28.42929 +58 0 +59 13.83472 +60 28.44607 + +Charge difference profile (A^-1): +1 -0.001062969 +2 0.002149197 +3 0 +4 -0.001549575 +5 0.002715606 +6 0 +7 -0.002198269 +8 0.003574996 +9 0 +10 -0.003765997 +11 0.004776467 +12 0 +13 -0.00475466 +14 0.006394709 +15 0 +16 -0.006002947 +17 0.008480695 +18 0 +19 -0.008394551 +20 0.01175746 +21 0 +22 -0.01226331 +23 0.01775532 +24 0 +25 -0.0164027 +26 0.03046999 +27 0 +28 -0.02007277 +29 0.06233925 +30 0 +31 -0.01949748 +32 0.180074 +33 0 +34 -0.006343813 +35 0.978057 +36 0 +37 -4.483149 +38 -0.5050812 +39 -0.2596571 +40 0 +41 -0.2986429 +42 -0.1782095 +43 0 +44 -0.03992269 +45 -0.03707433 +46 0 +47 0.0240986 +48 0.004982577 +49 0 +50 0.01448715 +51 0.006797237 +52 0 +53 -0.00142726 +54 0.003578029 +55 0 +56 -0.01244839 +57 -0.003904152 +58 0 +59 -0.0243707 +60 -0.02350196 + + +Inner cycle number 1: +Max det_pot = 0.004780949 + +Inner cycle number 2: +Max det_pot = 0.0009461206 + +Inner cycle number 3: +Max det_pot = 0.0008548482 + +Inner cycle number 4: +Max det_pot = 0.0007721113 + +Inner cycle number 5: +Max det_pot = 0.0006971425 + +Inner cycle number 6: +Max det_pot = 0.0006292561 + +Inner cycle number 7: +Max det_pot = 0.0005678196 + +Inner cycle number 8: +Max det_pot = 0.0005122501 + +Inner cycle number 9: +Max det_pot = 0.000479276 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004815933 +1 0.0005689765 +2 0.0005546803 +3 0.0006205773 +4 0.0009136323 +5 0.001058687 +6 0.001295014 +7 0.001836384 +8 0.002164385 +9 0.002599015 +10 0.003510468 +11 0.004097676 +12 0.004791077 +13 0.006049232 +14 0.006764108 +15 0.007520254 +16 0.008878022 +17 0.009239604 +18 0.009415114 +19 0.01016983 +20 0.008959907 +21 0.007019694 +22 0.005467798 +23 3.518132e-05 +24 -0.007171622 +25 -0.01462433 +26 -0.02947826 +27 -0.04777649 +28 -0.06754786 +29 -0.1011585 +30 -0.1404342 +31 -0.183266 +32 -0.2556928 +33 -0.3360237 +34 -0.4233026 +35 -0.6334475 +36 -0.9959475 +37 -0.7154103 +38 -0.432425 +39 -0.326225 +40 -0.220025 +41 -0.1164385 +42 -0.07704582 +43 -0.03765319 +44 -0.01284607 +45 -0.004131999 +46 0.004582067 +47 0.00489561 +48 0.004143778 +49 0.003391946 +50 0.0007679758 +51 -0.001132061 +52 -0.003032099 +53 -0.003944387 +54 -0.006291818 +55 -0.008639249 +56 -0.009130944 +57 -0.01254308 +58 -0.01595521 +59 -0.01592479 +Maximum potential change = 0.0006489077 +Maximum charge distribution change = 0.002008883 + +Current early stop count is: 0 + +Starting outer iteration number: 734 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999914 +2 3.996648 +3 0 +4 4.00041 +5 3.996068 +6 0 +7 4.00105 +8 3.995223 +9 0 +10 4.002628 +11 3.994009 +12 0 +13 4.003609 +14 3.992406 +15 0 +16 4.004868 +17 3.990307 +18 0 +19 4.007253 +20 3.987045 +21 0 +22 4.011132 +23 3.981032 +24 0 +25 4.015261 +26 3.968326 +27 0 +28 4.018935 +29 3.936429 +30 0 +31 4.018342 +32 3.818678 +33 0 +34 4.005186 +35 3.020637 +36 0 +37 32.90391 +38 14.32001 +39 28.68461 +40 0 +41 14.10884 +42 28.60079 +43 0 +44 13.85628 +45 28.46252 +46 0 +47 13.78627 +48 28.41761 +49 0 +50 13.8018 +51 28.41859 +52 0 +53 13.81176 +54 28.41899 +55 0 +56 13.82874 +57 28.42929 +58 0 +59 13.83471 +60 28.44606 + +Charge difference profile (A^-1): +1 -0.001065484 +2 0.002150168 +3 0 +4 -0.001552402 +5 0.002716455 +6 0 +7 -0.002201692 +8 0.003575362 +9 0 +10 -0.003770385 +11 0.004775708 +12 0 +13 -0.004760707 +14 0.00639281 +15 0 +16 -0.006011157 +17 0.008477712 +18 0 +19 -0.008404913 +20 0.01175383 +21 0 +22 -0.01227477 +23 0.01775274 +24 0 +25 -0.01641287 +26 0.03047311 +27 0 +28 -0.02007793 +29 0.06235573 +30 0 +31 -0.01949367 +32 0.1801208 +33 0 +34 -0.006329124 +35 0.9781482 +36 0 +37 -4.481343 +38 -0.5037066 +39 -0.2592204 +40 0 +41 -0.2984947 +42 -0.178223 +43 0 +44 -0.03997973 +45 -0.0371319 +46 0 +47 0.02408241 +48 0.004961531 +49 0 +50 0.01450081 +51 0.006799543 +52 0 +53 -0.001408764 +54 0.003584696 +55 0 +56 -0.01243384 +57 -0.00389712 +58 0 +59 -0.02435768 +60 -0.02349413 + + +Inner cycle number 1: +Max det_pot = 0.004776453 + +Inner cycle number 2: +Max det_pot = 0.0009444292 + +Inner cycle number 3: +Max det_pot = 0.000853314 + +Inner cycle number 4: +Max det_pot = 0.0007707206 + +Inner cycle number 5: +Max det_pot = 0.0006958828 + +Inner cycle number 6: +Max det_pot = 0.0006281158 + +Inner cycle number 7: +Max det_pot = 0.0005667879 + +Inner cycle number 8: +Max det_pot = 0.0005113172 + +Inner cycle number 9: +Max det_pot = 0.0004789855 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004855056 +1 0.0005730174 +2 0.0005587695 +3 0.0006247059 +4 0.000918076 +5 0.001063339 +6 0.001299812 +7 0.001841599 +8 0.002169805 +9 0.002604434 +10 0.003516094 +11 0.004103032 +12 0.004795639 +13 0.006053041 +14 0.00676606 +15 0.007519233 +16 0.008873703 +17 0.009229783 +18 0.009397777 +19 0.01014406 +20 0.008922006 +21 0.006966621 +22 0.00539794 +23 -5.659933e-05 +24 -0.007289038 +25 -0.0147694 +26 -0.02965672 +27 -0.04799157 +28 -0.06780113 +29 -0.1014544 +30 -0.1407735 +31 -0.1836482 +32 -0.2561189 +33 -0.3364888 +34 -0.423801 +35 -0.6339769 +36 -0.9965304 +37 -0.7158953 +38 -0.4329178 +39 -0.3266251 +40 -0.2203323 +41 -0.1166583 +42 -0.07720691 +43 -0.03775553 +44 -0.01289765 +45 -0.004163583 +46 0.004570482 +47 0.004895802 +48 0.004147179 +49 0.003398557 +50 0.0007728069 +51 -0.001128263 +52 -0.003029334 +53 -0.003945592 +54 -0.006294738 +55 -0.008643885 +56 -0.009138885 +57 -0.01255199 +58 -0.01596509 +59 -0.01593641 +Maximum potential change = 0.0006477389 +Maximum charge distribution change = 0.002006679 + +Current early stop count is: 0 + +Starting outer iteration number: 735 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999916 +2 3.996647 +3 0 +4 4.000412 +5 3.996068 +6 0 +7 4.001053 +8 3.995223 +9 0 +10 4.002632 +11 3.99401 +12 0 +13 4.003615 +14 3.992408 +15 0 +16 4.004876 +17 3.99031 +18 0 +19 4.007264 +20 3.987048 +21 0 +22 4.011143 +23 3.981035 +24 0 +25 4.015271 +26 3.968322 +27 0 +28 4.01894 +29 3.936413 +30 0 +31 4.018338 +32 3.818631 +33 0 +34 4.005172 +35 3.020546 +36 0 +37 32.90224 +38 14.31934 +39 28.68427 +40 0 +41 14.10881 +42 28.60082 +43 0 +44 13.85634 +45 28.46258 +46 0 +47 13.78628 +48 28.41763 +49 0 +50 13.80179 +51 28.41859 +52 0 +53 13.81174 +54 28.41898 +55 0 +56 13.82872 +57 28.42928 +58 0 +59 13.83469 +60 28.44606 + +Charge difference profile (A^-1): +1 -0.001067975 +2 0.00215113 +3 0 +4 -0.001555206 +5 0.002717286 +6 0 +7 -0.002205094 +8 0.003575701 +9 0 +10 -0.003774751 +11 0.004774927 +12 0 +13 -0.004766728 +14 0.006390885 +15 0 +16 -0.00601934 +17 0.008474693 +18 0 +19 -0.008415238 +20 0.01175016 +21 0 +22 -0.01228617 +23 0.01775014 +24 0 +25 -0.01642299 +26 0.0304762 +27 0 +28 -0.02008304 +29 0.06237217 +30 0 +31 -0.01948979 +32 0.1801675 +33 0 +34 -0.00631439 +35 0.9782392 +36 0 +37 -4.479673 +38 -0.5030388 +39 -0.2588858 +40 0 +41 -0.2984581 +42 -0.1782476 +43 0 +44 -0.04003658 +45 -0.03718946 +46 0 +47 0.02406496 +48 0.004940404 +49 0 +50 0.0145144 +51 0.006801825 +52 0 +53 -0.001390322 +54 0.003591352 +55 0 +56 -0.01241931 +57 -0.003890089 +58 0 +59 -0.02434468 +60 -0.0234863 + + +Inner cycle number 1: +Max det_pot = 0.004771961 + +Inner cycle number 2: +Max det_pot = 0.000942833 + +Inner cycle number 3: +Max det_pot = 0.0008518661 + +Inner cycle number 4: +Max det_pot = 0.0007694083 + +Inner cycle number 5: +Max det_pot = 0.0006946941 + +Inner cycle number 6: +Max det_pot = 0.0006270398 + +Inner cycle number 7: +Max det_pot = 0.0005658144 + +Inner cycle number 8: +Max det_pot = 0.0005104369 + +Inner cycle number 9: +Max det_pot = 0.0004786926 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004894181 +1 0.000577059 +2 0.0005628583 +3 0.0006288339 +4 0.0009225188 +5 0.001067987 +6 0.001304605 +7 0.001846809 +8 0.002175214 +9 0.002609838 +10 0.003521701 +11 0.004108361 +12 0.004800166 +13 0.006056806 +14 0.006767955 +15 0.00751814 +16 0.008869299 +17 0.009219859 +18 0.009380319 +19 0.01011815 +20 0.00888395 +21 0.006913379 +22 0.005327899 +23 -0.0001485697 +24 -0.00740664 +25 -0.01491466 +26 -0.02983536 +27 -0.04820679 +28 -0.0680545 +29 -0.1017504 +30 -0.1411127 +31 -0.1840302 +32 -0.2565447 +33 -0.3369534 +34 -0.4242989 +35 -0.6345056 +36 -0.9971122 +37 -0.7163801 +38 -0.4334102 +39 -0.3270249 +40 -0.2206397 +41 -0.1168782 +42 -0.07736808 +43 -0.03785797 +44 -0.01294932 +45 -0.004195239 +46 0.004558845 +47 0.004895966 +48 0.004150563 +49 0.00340516 +50 0.0007776406 +51 -0.001124461 +52 -0.003026563 +53 -0.003946789 +54 -0.006297651 +55 -0.008648513 +56 -0.009146818 +57 -0.01256089 +58 -0.01597496 +59 -0.01594801 +Maximum potential change = 0.000646636 +Maximum charge distribution change = 0.001855725 + +Current early stop count is: 0 + +Starting outer iteration number: 736 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999919 +2 3.996647 +3 0 +4 4.000415 +5 3.996067 +6 0 +7 4.001057 +8 3.995223 +9 0 +10 4.002636 +11 3.994011 +12 0 +13 4.003621 +14 3.99241 +15 0 +16 4.004885 +17 3.990313 +18 0 +19 4.007274 +20 3.987052 +21 0 +22 4.011155 +23 3.981037 +24 0 +25 4.015281 +26 3.968319 +27 0 +28 4.018945 +29 3.936396 +30 0 +31 4.018334 +32 3.818585 +33 0 +34 4.005157 +35 3.020455 +36 0 +37 32.90029 +38 14.31726 +39 28.68373 +40 0 +41 14.10854 +42 28.60082 +43 0 +44 13.85639 +45 28.46264 +46 0 +47 13.7863 +48 28.41765 +49 0 +50 13.80177 +51 28.41858 +52 0 +53 13.81172 +54 28.41897 +55 0 +56 13.82871 +57 28.42927 +58 0 +59 13.83468 +60 28.44605 + +Charge difference profile (A^-1): +1 -0.001070502 +2 0.002152017 +3 0 +4 -0.001558046 +5 0.002718032 +6 0 +7 -0.00220853 +8 0.00357595 +9 0 +10 -0.00377915 +11 0.004774059 +12 0 +13 -0.004772782 +14 0.006388871 +15 0 +16 -0.006027551 +17 0.00847158 +18 0 +19 -0.008425586 +20 0.0117464 +21 0 +22 -0.01229759 +23 0.01774746 +24 0 +25 -0.01643311 +26 0.03047921 +27 0 +28 -0.02008814 +29 0.06238852 +30 0 +31 -0.01948591 +32 0.1802141 +33 0 +34 -0.006299669 +35 0.9783299 +36 0 +37 -4.477723 +38 -0.5009542 +39 -0.2583455 +40 0 +41 -0.2981963 +42 -0.1782488 +43 0 +44 -0.04009324 +45 -0.0372468 +46 0 +47 0.02405 +48 0.004919381 +49 0 +50 0.01452808 +51 0.006804109 +52 0 +53 -0.001371815 +54 0.003598005 +55 0 +56 -0.01240478 +57 -0.003883066 +58 0 +59 -0.02433167 +60 -0.02347848 + + +Inner cycle number 1: +Max det_pot = 0.004767472 + +Inner cycle number 2: +Max det_pot = 0.0009410467 + +Inner cycle number 3: +Max det_pot = 0.0008502458 + +Inner cycle number 4: +Max det_pot = 0.0007679395 + +Inner cycle number 5: +Max det_pot = 0.0006933638 + +Inner cycle number 6: +Max det_pot = 0.0006258355 + +Inner cycle number 7: +Max det_pot = 0.0005647249 + +Inner cycle number 8: +Max det_pot = 0.0005094517 + +Inner cycle number 9: +Max det_pot = 0.0004783974 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004933305 +1 0.0005811007 +2 0.0005669466 +3 0.0006329608 +4 0.0009269604 +5 0.001072632 +6 0.001309393 +7 0.001852012 +8 0.002180612 +9 0.002615228 +10 0.003527289 +11 0.004113663 +12 0.004804658 +13 0.006060526 +14 0.006769792 +15 0.007516977 +16 0.008864809 +17 0.009209832 +18 0.009362741 +19 0.01009211 +20 0.008845739 +21 0.006859968 +22 0.005257676 +23 -0.0002407293 +24 -0.007524429 +25 -0.0150601 +26 -0.03001415 +27 -0.04842213 +28 -0.06830796 +29 -0.1020464 +30 -0.1414519 +31 -0.1844122 +32 -0.2569702 +33 -0.3374176 +34 -0.4247961 +35 -0.6350335 +36 -0.997693 +37 -0.7168633 +38 -0.4339021 +39 -0.3274244 +40 -0.2209468 +41 -0.1170981 +42 -0.07752932 +43 -0.0379605 +44 -0.01300109 +45 -0.004226965 +46 0.004547157 +47 0.004896102 +48 0.004153929 +49 0.003411755 +50 0.0007824769 +51 -0.001120654 +52 -0.003023785 +53 -0.003947978 +54 -0.006300555 +55 -0.008653133 +56 -0.009154743 +57 -0.01256978 +58 -0.01598483 +59 -0.0159596 +Maximum potential change = 0.0006454016 +Maximum charge distribution change = 0.002316174 + +Current early stop count is: 0 + +Starting outer iteration number: 737 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999921 +2 3.996646 +3 0 +4 4.000418 +5 3.996066 +6 0 +7 4.00106 +8 3.995222 +9 0 +10 4.002641 +11 3.994012 +12 0 +13 4.003627 +14 3.992412 +15 0 +16 4.004893 +17 3.990316 +18 0 +19 4.007284 +20 3.987056 +21 0 +22 4.011166 +23 3.98104 +24 0 +25 4.015292 +26 3.968316 +27 0 +28 4.01895 +29 3.93638 +30 0 +31 4.01833 +32 3.818538 +33 0 +34 4.005142 +35 3.020365 +36 0 +37 32.89846 +38 14.31578 +39 28.68328 +40 0 +41 14.10838 +42 28.60083 +43 0 +44 13.85645 +45 28.46269 +46 0 +47 13.78631 +48 28.41767 +49 0 +50 13.80176 +51 28.41858 +52 0 +53 13.8117 +54 28.41897 +55 0 +56 13.82869 +57 28.42926 +58 0 +59 13.83467 +60 28.44604 + +Charge difference profile (A^-1): +1 -0.001073022 +2 0.002152853 +3 0 +4 -0.00156088 +5 0.002718716 +6 0 +7 -0.002211961 +8 0.003576128 +9 0 +10 -0.003783543 +11 0.004773126 +12 0 +13 -0.004778828 +14 0.006386786 +15 0 +16 -0.00603575 +17 0.008468383 +18 0 +19 -0.008435913 +20 0.01174256 +21 0 +22 -0.01230897 +23 0.01774471 +24 0 +25 -0.01644319 +26 0.03048215 +27 0 +28 -0.02009318 +29 0.06240478 +30 0 +31 -0.01948198 +32 0.1802605 +33 0 +34 -0.006284921 +35 0.9784203 +36 0 +37 -4.475888 +38 -0.4994789 +39 -0.2578926 +40 0 +41 -0.2980301 +42 -0.1782594 +43 0 +44 -0.04014965 +45 -0.03730412 +46 0 +47 0.02403394 +48 0.004898285 +49 0 +50 0.01454168 +51 0.006806368 +52 0 +53 -0.001353361 +54 0.003604645 +55 0 +56 -0.01239026 +57 -0.003876045 +58 0 +59 -0.02431868 +60 -0.02347067 + + +Inner cycle number 1: +Max det_pot = 0.004762985 + +Inner cycle number 2: +Max det_pot = 0.0009393405 + +Inner cycle number 3: +Max det_pot = 0.0008486982 + +Inner cycle number 4: +Max det_pot = 0.0007665368 + +Inner cycle number 5: +Max det_pot = 0.0006920932 + +Inner cycle number 6: +Max det_pot = 0.0006246854 + +Inner cycle number 7: +Max det_pot = 0.0005636844 + +Inner cycle number 8: +Max det_pot = 0.0005085108 + +Inner cycle number 9: +Max det_pot = 0.0004781002 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0004972429 +1 0.0005851426 +2 0.0005710346 +3 0.0006370868 +4 0.0009314005 +5 0.001077274 +6 0.001314177 +7 0.001857208 +8 0.002186 +9 0.002620602 +10 0.003532857 +11 0.004118938 +12 0.004809114 +13 0.006064201 +14 0.006771572 +15 0.007515743 +16 0.008860233 +17 0.009199702 +18 0.009345043 +19 0.01006592 +20 0.008807372 +21 0.006806387 +22 0.00518727 +23 -0.0003330777 +24 -0.007642404 +25 -0.01520572 +26 -0.03019311 +27 -0.04863759 +28 -0.06856151 +29 -0.1023424 +30 -0.141791 +31 -0.184794 +32 -0.2573955 +33 -0.3378813 +34 -0.4252928 +35 -0.6355606 +36 -0.9982726 +37 -0.7173456 +38 -0.4343936 +39 -0.3278236 +40 -0.2212537 +41 -0.1173182 +42 -0.07769064 +43 -0.03806312 +44 -0.01305295 +45 -0.004258763 +46 0.004535419 +47 0.00489621 +48 0.004157277 +49 0.003418343 +50 0.0007873158 +51 -0.001116843 +52 -0.003021002 +53 -0.003949159 +54 -0.006303452 +55 -0.008657745 +56 -0.009162659 +57 -0.01257867 +58 -0.01599468 +59 -0.01597118 +Maximum potential change = 0.0006442227 +Maximum charge distribution change = 0.002037861 + +Current early stop count is: 0 + +Starting outer iteration number: 738 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999924 +2 3.996645 +3 0 +4 4.000421 +5 3.996066 +6 0 +7 4.001064 +8 3.995222 +9 0 +10 4.002645 +11 3.994013 +12 0 +13 4.003633 +14 3.992414 +15 0 +16 4.004901 +17 3.99032 +18 0 +19 4.007295 +20 3.98706 +21 0 +22 4.011177 +23 3.981043 +24 0 +25 4.015302 +26 3.968314 +27 0 +28 4.018955 +29 3.936364 +30 0 +31 4.018326 +32 3.818492 +33 0 +34 4.005127 +35 3.020275 +36 0 +37 32.89665 +38 14.31447 +39 28.68285 +40 0 +41 14.10824 +42 28.60084 +43 0 +44 13.85651 +45 28.46275 +46 0 +47 13.78633 +48 28.41769 +49 0 +50 13.80175 +51 28.41858 +52 0 +53 13.81168 +54 28.41896 +55 0 +56 13.82868 +57 28.42926 +58 0 +59 13.83465 +60 28.44603 + +Charge difference profile (A^-1): +1 -0.00107555 +2 0.00215362 +3 0 +4 -0.001563722 +5 0.002719317 +6 0 +7 -0.002215401 +8 0.003576212 +9 0 +10 -0.003787942 +11 0.004772105 +12 0 +13 -0.004784879 +14 0.006384607 +15 0 +16 -0.006043952 +17 0.008465081 +18 0 +19 -0.008446236 +20 0.0117386 +21 0 +22 -0.01232034 +23 0.01774186 +24 0 +25 -0.01645323 +26 0.030485 +27 0 +28 -0.0200982 +29 0.06242093 +30 0 +31 -0.01947802 +32 0.1803069 +33 0 +34 -0.006270163 +35 0.9785104 +36 0 +37 -4.474084 +38 -0.4981686 +39 -0.2574627 +40 0 +41 -0.2978894 +42 -0.1782722 +43 0 +44 -0.04020584 +45 -0.03736137 +46 0 +47 0.02401758 +48 0.004877154 +49 0 +50 0.01455523 +51 0.006808607 +52 0 +53 -0.001334933 +54 0.003611277 +55 0 +56 -0.01237575 +57 -0.003869026 +58 0 +59 -0.0243057 +60 -0.02346287 + + +Inner cycle number 1: +Max det_pot = 0.004758502 + +Inner cycle number 2: +Max det_pot = 0.0009376561 + +Inner cycle number 3: +Max det_pot = 0.0008471703 + +Inner cycle number 4: +Max det_pot = 0.000765152 + +Inner cycle number 5: +Max det_pot = 0.0006908389 + +Inner cycle number 6: +Max det_pot = 0.00062355 + +Inner cycle number 7: +Max det_pot = 0.0005626572 + +Inner cycle number 8: +Max det_pot = 0.0005075819 + +Inner cycle number 9: +Max det_pot = 0.000477801 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005011551 +1 0.0005891842 +2 0.0005751221 +3 0.0006412118 +4 0.0009358389 +5 0.001081913 +6 0.001318955 +7 0.001862396 +8 0.002191378 +9 0.002625962 +10 0.003538405 +11 0.004124186 +12 0.004813535 +13 0.006067831 +14 0.006773295 +15 0.007514438 +16 0.008855571 +17 0.009189468 +18 0.009327225 +19 0.0100396 +20 0.00876885 +21 0.006752638 +22 0.005116681 +23 -0.0004256146 +24 -0.007760565 +25 -0.01535153 +26 -0.03037223 +27 -0.04885319 +28 -0.06881516 +29 -0.1026384 +30 -0.1421301 +31 -0.1851756 +32 -0.2578205 +33 -0.3383446 +34 -0.4257889 +35 -0.636087 +36 -0.9988513 +37 -0.7178271 +38 -0.4348846 +39 -0.3282226 +40 -0.2215606 +41 -0.1175382 +42 -0.07785203 +43 -0.03816583 +44 -0.01310489 +45 -0.004290633 +46 0.004523628 +47 0.00489629 +48 0.004160607 +49 0.003424924 +50 0.0007921572 +51 -0.001113028 +52 -0.003018213 +53 -0.003950333 +54 -0.006306341 +55 -0.008662349 +56 -0.009170567 +57 -0.01258754 +58 -0.01600452 +59 -0.01598275 +Maximum potential change = 0.0006430588 +Maximum charge distribution change = 0.002004853 + +Current early stop count is: 0 + +Starting outer iteration number: 739 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999926 +2 3.996644 +3 0 +4 4.000424 +5 3.996065 +6 0 +7 4.001067 +8 3.995222 +9 0 +10 4.002649 +11 3.994014 +12 0 +13 4.003639 +14 3.992416 +15 0 +16 4.004909 +17 3.990323 +18 0 +19 4.007305 +20 3.987064 +21 0 +22 4.011189 +23 3.981046 +24 0 +25 4.015312 +26 3.968311 +27 0 +28 4.01896 +29 3.936348 +30 0 +31 4.018322 +32 3.818446 +33 0 +34 4.005112 +35 3.020185 +36 0 +37 32.89491 +38 14.31348 +39 28.68247 +40 0 +41 14.10815 +42 28.60086 +43 0 +44 13.85656 +45 28.46281 +46 0 +47 13.78635 +48 28.41771 +49 0 +50 13.80173 +51 28.41858 +52 0 +53 13.81166 +54 28.41895 +55 0 +56 13.82866 +57 28.42925 +58 0 +59 13.83464 +60 28.44603 + +Charge difference profile (A^-1): +1 -0.001078035 +2 0.002154354 +3 0 +4 -0.001566524 +5 0.002719868 +6 0 +7 -0.002218801 +8 0.003576235 +9 0 +10 -0.003792301 +11 0.004771032 +12 0 +13 -0.004790889 +14 0.006382368 +15 0 +16 -0.006052108 +17 0.008461699 +18 0 +19 -0.008456505 +20 0.01173457 +21 0 +22 -0.01233164 +23 0.01773896 +24 0 +25 -0.01646321 +26 0.03048777 +27 0 +28 -0.02010314 +29 0.06243698 +30 0 +31 -0.01947398 +32 0.1803531 +33 0 +34 -0.006255345 +35 0.9786001 +36 0 +37 -4.47234 +38 -0.4971783 +39 -0.2570786 +40 0 +41 -0.2977987 +42 -0.1782899 +43 0 +44 -0.04026184 +45 -0.03741859 +46 0 +47 0.02400065 +48 0.004855976 +49 0 +50 0.01456874 +51 0.006810826 +52 0 +53 -0.001316539 +54 0.0036179 +55 0 +56 -0.01236124 +57 -0.003862006 +58 0 +59 -0.02429272 +60 -0.02345508 + + +Inner cycle number 1: +Max det_pot = 0.004754018 + +Inner cycle number 2: +Max det_pot = 0.0009360149 + +Inner cycle number 3: +Max det_pot = 0.0008456817 + +Inner cycle number 4: +Max det_pot = 0.0007638027 + +Inner cycle number 5: +Max det_pot = 0.0006896168 + +Inner cycle number 6: +Max det_pot = 0.0006224438 + +Inner cycle number 7: +Max det_pot = 0.0005616564 + +Inner cycle number 8: +Max det_pot = 0.0005066771 + +Inner cycle number 9: +Max det_pot = 0.0004774999 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005050675 +1 0.0005932256 +2 0.0005792091 +3 0.000645336 +4 0.0009402752 +5 0.001086548 +6 0.001323728 +7 0.001867577 +8 0.002196744 +9 0.002631307 +10 0.003543933 +11 0.004129406 +12 0.00481792 +13 0.006071415 +14 0.00677496 +15 0.007513061 +16 0.008850822 +17 0.009179131 +18 0.009309287 +19 0.01001313 +20 0.008730173 +21 0.00669872 +22 0.005045909 +23 -0.0005183396 +24 -0.007878912 +25 -0.01549752 +26 -0.03055151 +27 -0.04906892 +28 -0.06906889 +29 -0.1029345 +30 -0.1424691 +31 -0.1855571 +32 -0.2582452 +33 -0.3388075 +34 -0.4262843 +35 -0.6366126 +36 -0.9994289 +37 -0.7183081 +38 -0.4353753 +39 -0.3286213 +40 -0.2218673 +41 -0.1177584 +42 -0.07801351 +43 -0.03826862 +44 -0.01315693 +45 -0.004322574 +46 0.004511786 +47 0.004896342 +48 0.004163919 +49 0.003431496 +50 0.0007970012 +51 -0.001109208 +52 -0.003015418 +53 -0.003951498 +54 -0.006309222 +55 -0.008666946 +56 -0.009178467 +57 -0.01259641 +58 -0.01601435 +59 -0.0159943 +Maximum potential change = 0.0006419249 +Maximum charge distribution change = 0.001937881 + +Current early stop count is: 0 + +Starting outer iteration number: 740 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999929 +2 3.996644 +3 0 +4 4.000427 +5 3.996065 +6 0 +7 4.001071 +8 3.995223 +9 0 +10 4.002654 +11 3.994015 +12 0 +13 4.003645 +14 3.992419 +15 0 +16 4.004917 +17 3.990327 +18 0 +19 4.007315 +20 3.987068 +21 0 +22 4.0112 +23 3.981049 +24 0 +25 4.015322 +26 3.968308 +27 0 +28 4.018965 +29 3.936332 +30 0 +31 4.018318 +32 3.8184 +33 0 +34 4.005098 +35 3.020095 +36 0 +37 32.89299 +38 14.31161 +39 28.68196 +40 0 +41 14.10792 +42 28.60086 +43 0 +44 13.85662 +45 28.46286 +46 0 +47 13.78636 +48 28.41774 +49 0 +50 13.80172 +51 28.41858 +52 0 +53 13.81165 +54 28.41895 +55 0 +56 13.82865 +57 28.42924 +58 0 +59 13.83463 +60 28.44602 + +Charge difference profile (A^-1): +1 -0.001080579 +2 0.002154969 +3 0 +4 -0.001569385 +5 0.002720288 +6 0 +7 -0.00222226 +8 0.00357612 +9 0 +10 -0.003796717 +11 0.004769826 +12 0 +13 -0.004796954 +14 0.006379992 +15 0 +16 -0.006060317 +17 0.008458171 +18 0 +19 -0.008466819 +20 0.01173038 +21 0 +22 -0.01234298 +23 0.01773592 +24 0 +25 -0.0164732 +26 0.03049041 +27 0 +28 -0.02010809 +29 0.06245288 +30 0 +31 -0.01946996 +32 0.1803991 +33 0 +34 -0.006240567 +35 0.9786896 +36 0 +37 -4.470421 +38 -0.4953068 +39 -0.2565672 +40 0 +41 -0.2975679 +42 -0.1782927 +43 0 +44 -0.0403176 +45 -0.03747562 +46 0 +47 0.02398523 +48 0.004834857 +49 0 +50 0.01458229 +51 0.00681304 +52 0 +53 -0.001298109 +54 0.003624517 +55 0 +56 -0.01234674 +57 -0.00385499 +58 0 +59 -0.02427975 +60 -0.02344729 + + +Inner cycle number 1: +Max det_pot = 0.004749538 + +Inner cycle number 2: +Max det_pot = 0.0009342553 + +Inner cycle number 3: +Max det_pot = 0.0008440857 + +Inner cycle number 4: +Max det_pot = 0.0007623562 + +Inner cycle number 5: +Max det_pot = 0.0006883066 + +Inner cycle number 6: +Max det_pot = 0.0006212578 + +Inner cycle number 7: +Max det_pot = 0.0005605835 + +Inner cycle number 8: +Max det_pot = 0.0005057069 + +Inner cycle number 9: +Max det_pot = 0.0004771972 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005089796 +1 0.0005972662 +2 0.0005832956 +3 0.0006494589 +4 0.0009447093 +5 0.001091181 +6 0.001328496 +7 0.00187275 +8 0.0022021 +9 0.002636637 +10 0.00354944 +11 0.0041346 +12 0.004822269 +13 0.006074952 +14 0.006776567 +15 0.007511614 +16 0.008845985 +17 0.009168691 +18 0.009291228 +19 0.009986531 +20 0.008691342 +21 0.006644634 +22 0.004974955 +23 -0.0006112523 +24 -0.007997444 +25 -0.01564369 +26 -0.03073095 +27 -0.04928477 +28 -0.06932272 +29 -0.1032306 +30 -0.1428081 +31 -0.1859385 +32 -0.2586697 +33 -0.33927 +34 -0.4267792 +35 -0.6371375 +36 -1.000005 +37 -0.7187877 +38 -0.4358655 +39 -0.3290197 +40 -0.2221739 +41 -0.1179786 +42 -0.07817505 +43 -0.03837151 +44 -0.01320907 +45 -0.004354586 +46 0.004499893 +47 0.004896365 +48 0.004167213 +49 0.003438062 +50 0.0008018477 +51 -0.001105384 +52 -0.003012616 +53 -0.003952656 +54 -0.006312095 +55 -0.008671534 +56 -0.009186359 +57 -0.01260527 +58 -0.01602418 +59 -0.01600585 +Maximum potential change = 0.0006407092 +Maximum charge distribution change = 0.002132578 + +Current early stop count is: 0 + +Starting outer iteration number: 741 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999931 +2 3.996643 +3 0 +4 4.000429 +5 3.996064 +6 0 +7 4.001074 +8 3.995223 +9 0 +10 4.002658 +11 3.994016 +12 0 +13 4.003651 +14 3.992421 +15 0 +16 4.004926 +17 3.99033 +18 0 +19 4.007325 +20 3.987073 +21 0 +22 4.011211 +23 3.981052 +24 0 +25 4.015332 +26 3.968306 +27 0 +28 4.01897 +29 3.936316 +30 0 +31 4.018314 +32 3.818354 +33 0 +34 4.005083 +35 3.020006 +36 0 +37 32.89115 +38 14.31013 +39 28.6815 +40 0 +41 14.10775 +42 28.60087 +43 0 +44 13.85667 +45 28.46292 +46 0 +47 13.78638 +48 28.41776 +49 0 +50 13.80171 +51 28.41857 +52 0 +53 13.81163 +54 28.41894 +55 0 +56 13.82863 +57 28.42924 +58 0 +59 13.83461 +60 28.44601 + +Charge difference profile (A^-1): +1 -0.001083116 +2 0.002155522 +3 0 +4 -0.00157224 +5 0.002720631 +6 0 +7 -0.002225715 +8 0.003575916 +9 0 +10 -0.003801128 +11 0.004768539 +12 0 +13 -0.004803011 +14 0.006377528 +15 0 +16 -0.006068516 +17 0.00845454 +18 0 +19 -0.008477116 +20 0.01172609 +21 0 +22 -0.01235428 +23 0.0177328 +24 0 +25 -0.01648315 +26 0.03049296 +27 0 +28 -0.02011299 +29 0.06246867 +30 0 +31 -0.0194659 +32 0.180445 +33 0 +34 -0.006225766 +35 0.9787787 +36 0 +37 -4.468577 +38 -0.4938316 +39 -0.2561119 +40 0 +41 -0.297399 +42 -0.1783015 +43 0 +44 -0.04037313 +45 -0.03753262 +46 0 +47 0.02396911 +48 0.004813683 +49 0 +50 0.01459578 +51 0.00681523 +52 0 +53 -0.00127972 +54 0.003631125 +55 0 +56 -0.01233224 +57 -0.003847975 +58 0 +59 -0.02426679 +60 -0.02343951 + + +Inner cycle number 1: +Max det_pot = 0.00474506 + +Inner cycle number 2: +Max det_pot = 0.0009325479 + +Inner cycle number 3: +Max det_pot = 0.0008425371 + +Inner cycle number 4: +Max det_pot = 0.0007609526 + +Inner cycle number 5: +Max det_pot = 0.0006870354 + +Inner cycle number 6: +Max det_pot = 0.0006201071 + +Inner cycle number 7: +Max det_pot = 0.0005595425 + +Inner cycle number 8: +Max det_pot = 0.0005047656 + +Inner cycle number 9: +Max det_pot = 0.0004768929 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005128913 +1 0.000601306 +2 0.0005873815 +3 0.0006535806 +4 0.0009491406 +5 0.00109581 +6 0.001333259 +7 0.001877915 +8 0.002207445 +9 0.002641951 +10 0.003554925 +11 0.004139766 +12 0.004826583 +13 0.006078443 +14 0.006778116 +15 0.007510094 +16 0.008841061 +17 0.009158148 +18 0.009273048 +19 0.00995979 +20 0.008652355 +21 0.006590379 +22 0.004903817 +23 -0.0007043523 +24 -0.008116161 +25 -0.01579004 +26 -0.03091056 +27 -0.04950075 +28 -0.06957664 +29 -0.1035267 +30 -0.143147 +31 -0.1863198 +32 -0.2590938 +33 -0.339732 +34 -0.4272735 +35 -0.6376615 +36 -1.000581 +37 -0.7192664 +38 -0.4363553 +39 -0.3294178 +40 -0.2224803 +41 -0.1181989 +42 -0.07833668 +43 -0.03847449 +44 -0.01326129 +45 -0.00438667 +46 0.004487949 +47 0.00489636 +48 0.00417049 +49 0.003444619 +50 0.0008066967 +51 -0.001101556 +52 -0.003009809 +53 -0.003953805 +54 -0.00631496 +55 -0.008676115 +56 -0.009194242 +57 -0.01261412 +58 -0.01603399 +59 -0.01601738 +Maximum potential change = 0.0006395296 +Maximum charge distribution change = 0.002048998 + +Current early stop count is: 0 + +Starting outer iteration number: 742 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999934 +2 3.996643 +3 0 +4 4.000432 +5 3.996064 +6 0 +7 4.001078 +8 3.995223 +9 0 +10 4.002663 +11 3.994018 +12 0 +13 4.003657 +14 3.992424 +15 0 +16 4.004934 +17 3.990334 +18 0 +19 4.007336 +20 3.987077 +21 0 +22 4.011223 +23 3.981055 +24 0 +25 4.015341 +26 3.968303 +27 0 +28 4.018975 +29 3.936301 +30 0 +31 4.01831 +32 3.818308 +33 0 +34 4.005068 +35 3.019917 +36 0 +37 32.88931 +38 14.30872 +39 28.68105 +40 0 +41 14.10759 +42 28.60088 +43 0 +44 13.85673 +45 28.46298 +46 0 +47 13.78639 +48 28.41778 +49 0 +50 13.80169 +51 28.41857 +52 0 +53 13.81161 +54 28.41893 +55 0 +56 13.82862 +57 28.42923 +58 0 +59 13.8346 +60 28.446 + +Charge difference profile (A^-1): +1 -0.001085657 +2 0.002156008 +3 0 +4 -0.001575101 +5 0.002720894 +6 0 +7 -0.002229174 +8 0.003575623 +9 0 +10 -0.003805542 +11 0.00476717 +12 0 +13 -0.004809071 +14 0.006374974 +15 0 +16 -0.006076713 +17 0.008450807 +18 0 +19 -0.008487403 +20 0.0117217 +21 0 +22 -0.01236556 +23 0.01772959 +24 0 +25 -0.01649308 +26 0.03049542 +27 0 +28 -0.02011786 +29 0.06248435 +30 0 +31 -0.0194618 +32 0.1804907 +33 0 +34 -0.006210952 +35 0.9788676 +36 0 +37 -4.466742 +38 -0.4924162 +39 -0.2556647 +40 0 +41 -0.2972388 +42 -0.1783109 +43 0 +44 -0.04042844 +45 -0.03758955 +46 0 +47 0.02395287 +48 0.004792484 +49 0 +50 0.01460923 +51 0.006817402 +52 0 +53 -0.00126135 +54 0.003637725 +55 0 +56 -0.01231775 +57 -0.003840962 +58 0 +59 -0.02425383 +60 -0.02343174 + + +Inner cycle number 1: +Max det_pot = 0.004740582 + +Inner cycle number 2: +Max det_pot = 0.0009308483 + +Inner cycle number 3: +Max det_pot = 0.0008409956 + +Inner cycle number 4: +Max det_pot = 0.0007595555 + +Inner cycle number 5: +Max det_pot = 0.00068577 + +Inner cycle number 6: +Max det_pot = 0.0006189617 + +Inner cycle number 7: +Max det_pot = 0.0005585063 + +Inner cycle number 8: +Max det_pot = 0.0005038287 + +Inner cycle number 9: +Max det_pot = 0.000476587 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005168025 +1 0.0006053448 +2 0.0005914668 +3 0.0006577009 +4 0.0009535692 +5 0.001100435 +6 0.001338016 +7 0.001883072 +8 0.002212779 +9 0.00264725 +10 0.003560389 +11 0.004144904 +12 0.00483086 +13 0.006081888 +14 0.006779608 +15 0.007508503 +16 0.008836049 +17 0.009147501 +18 0.009254748 +19 0.009932908 +20 0.008613213 +21 0.006535955 +22 0.004832497 +23 -0.0007976394 +24 -0.008235063 +25 -0.01593657 +26 -0.03109032 +27 -0.04971685 +28 -0.06983065 +29 -0.1038229 +30 -0.1434859 +31 -0.1867009 +32 -0.2595177 +33 -0.3401936 +34 -0.4277672 +35 -0.6381849 +36 -1.001155 +37 -0.7197442 +38 -0.4368447 +39 -0.3298156 +40 -0.2227866 +41 -0.1184192 +42 -0.07849837 +43 -0.03857755 +44 -0.0133136 +45 -0.004418825 +46 0.004475953 +47 0.004896327 +48 0.004173748 +49 0.003451169 +50 0.0008115481 +51 -0.001097723 +52 -0.003006995 +53 -0.003954947 +54 -0.006317818 +55 -0.008680688 +56 -0.009202117 +57 -0.01262295 +58 -0.01604379 +59 -0.01602891 +Maximum potential change = 0.0006383554 +Maximum charge distribution change = 0.002038549 + +Current early stop count is: 0 + +Starting outer iteration number: 743 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999937 +2 3.996642 +3 0 +4 4.000435 +5 3.996064 +6 0 +7 4.001081 +8 3.995223 +9 0 +10 4.002667 +11 3.994019 +12 0 +13 4.003664 +14 3.992426 +15 0 +16 4.004942 +17 3.990338 +18 0 +19 4.007346 +20 3.987081 +21 0 +22 4.011234 +23 3.981059 +24 0 +25 4.015351 +26 3.968301 +27 0 +28 4.01898 +29 3.936285 +30 0 +31 4.018306 +32 3.818262 +33 0 +34 4.005053 +35 3.019829 +36 0 +37 32.88748 +38 14.30732 +39 28.68061 +40 0 +41 14.10743 +42 28.60089 +43 0 +44 13.85678 +45 28.46304 +46 0 +47 13.78641 +48 28.4178 +49 0 +50 13.80168 +51 28.41857 +52 0 +53 13.81159 +54 28.41893 +55 0 +56 13.8286 +57 28.42922 +58 0 +59 13.83459 +60 28.44599 + +Charge difference profile (A^-1): +1 -0.001088204 +2 0.002156431 +3 0 +4 -0.001577968 +5 0.002721081 +6 0 +7 -0.002232642 +8 0.003575245 +9 0 +10 -0.003809962 +11 0.004765722 +12 0 +13 -0.004815136 +14 0.006372337 +15 0 +16 -0.006084912 +17 0.008446977 +18 0 +19 -0.008497685 +20 0.0117172 +21 0 +22 -0.01237683 +23 0.01772629 +24 0 +25 -0.01650297 +26 0.03049779 +27 0 +28 -0.0201227 +29 0.06249993 +30 0 +31 -0.01945767 +32 0.1805363 +33 0 +34 -0.006196129 +35 0.9789561 +36 0 +37 -4.464909 +38 -0.4910212 +39 -0.2552198 +40 0 +41 -0.2970811 +42 -0.1783201 +43 0 +44 -0.04048354 +45 -0.0376464 +46 0 +47 0.02393658 +48 0.004771264 +49 0 +50 0.01462265 +51 0.006819556 +52 0 +53 -0.001242997 +54 0.003644317 +55 0 +56 -0.01230326 +57 -0.003833949 +58 0 +59 -0.02424088 +60 -0.02342397 + + +Inner cycle number 1: +Max det_pot = 0.004736106 + +Inner cycle number 2: +Max det_pot = 0.0009291515 + +Inner cycle number 3: +Max det_pot = 0.0008394566 + +Inner cycle number 4: +Max det_pot = 0.0007581607 + +Inner cycle number 5: +Max det_pot = 0.0006845067 + +Inner cycle number 6: +Max det_pot = 0.0006178182 + +Inner cycle number 7: +Max det_pot = 0.0005574718 + +Inner cycle number 8: +Max det_pot = 0.0005028933 + +Inner cycle number 9: +Max det_pot = 0.0004762798 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005207132 +1 0.0006093824 +2 0.0005955514 +3 0.0006618198 +4 0.0009579947 +5 0.001105057 +6 0.001342768 +7 0.001888219 +8 0.002218102 +9 0.002652533 +10 0.003565832 +11 0.004150015 +12 0.004835101 +13 0.006085285 +14 0.006781041 +15 0.00750684 +16 0.008830949 +17 0.00913675 +18 0.009236328 +19 0.009905887 +20 0.008573917 +21 0.006481363 +22 0.004760994 +23 -0.0008911133 +24 -0.00835415 +25 -0.01608329 +26 -0.03127025 +27 -0.04993308 +28 -0.07008474 +29 -0.1041191 +30 -0.1438247 +31 -0.1870818 +32 -0.2599414 +33 -0.3406547 +34 -0.4282603 +35 -0.6387074 +36 -1.001729 +37 -0.7202211 +38 -0.4373336 +39 -0.3302132 +40 -0.2230928 +41 -0.1186396 +42 -0.07866015 +43 -0.03868071 +44 -0.01336601 +45 -0.00445105 +46 0.004463906 +47 0.004896265 +48 0.004176988 +49 0.003457711 +50 0.000816402 +51 -0.001093887 +52 -0.003004176 +53 -0.003956081 +54 -0.006320667 +55 -0.008685253 +56 -0.009209984 +57 -0.01263178 +58 -0.01605359 +59 -0.01604042 +Maximum potential change = 0.0006371831 +Maximum charge distribution change = 0.00203647 + +Current early stop count is: 0 + +Starting outer iteration number: 744 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999939 +2 3.996642 +3 0 +4 4.000438 +5 3.996064 +6 0 +7 4.001084 +8 3.995224 +9 0 +10 4.002672 +11 3.994021 +12 0 +13 4.00367 +14 3.992429 +15 0 +16 4.00495 +17 3.990342 +18 0 +19 4.007356 +20 3.987086 +21 0 +22 4.011245 +23 3.981062 +24 0 +25 4.015361 +26 3.968299 +27 0 +28 4.018985 +29 3.936269 +30 0 +31 4.018302 +32 3.818217 +33 0 +34 4.005038 +35 3.019741 +36 0 +37 32.88566 +38 14.306 +39 28.68017 +40 0 +41 14.10728 +42 28.6009 +43 0 +44 13.85684 +45 28.46309 +46 0 +47 13.78643 +48 28.41782 +49 0 +50 13.80167 +51 28.41857 +52 0 +53 13.81157 +54 28.41892 +55 0 +56 13.82859 +57 28.42922 +58 0 +59 13.83458 +60 28.44599 + +Charge difference profile (A^-1): +1 -0.001090763 +2 0.002156792 +3 0 +4 -0.001580849 +5 0.002721195 +6 0 +7 -0.002236122 +8 0.003574788 +9 0 +10 -0.003814394 +11 0.004764199 +12 0 +13 -0.004821211 +14 0.006369621 +15 0 +16 -0.006093117 +17 0.008443059 +18 0 +19 -0.008507966 +20 0.01171262 +21 0 +22 -0.01238808 +23 0.01772293 +24 0 +25 -0.01651284 +26 0.03050009 +27 0 +28 -0.0201275 +29 0.06251542 +30 0 +31 -0.01945351 +32 0.1805817 +33 0 +34 -0.0061813 +35 0.9790444 +36 0 +37 -4.463088 +38 -0.489696 +39 -0.2547844 +40 0 +41 -0.2969338 +42 -0.1783301 +43 0 +44 -0.04053844 +45 -0.03770318 +46 0 +47 0.02392016 +48 0.004750018 +49 0 +50 0.01463604 +51 0.00682169 +52 0 +53 -0.001224662 +54 0.0036509 +55 0 +56 -0.01228878 +57 -0.003826938 +58 0 +59 -0.02422794 +60 -0.02341622 + + +Inner cycle number 1: +Max det_pot = 0.004731631 + +Inner cycle number 2: +Max det_pot = 0.0009274644 + +Inner cycle number 3: +Max det_pot = 0.0008379264 + +Inner cycle number 4: +Max det_pot = 0.0007567738 + +Inner cycle number 5: +Max det_pot = 0.0006832506 + +Inner cycle number 6: +Max det_pot = 0.0006166813 + +Inner cycle number 7: +Max det_pot = 0.0005564433 + +Inner cycle number 8: +Max det_pot = 0.0005019634 + +Inner cycle number 9: +Max det_pot = 0.0004759711 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005246231 +1 0.0006134185 +2 0.0005996352 +3 0.0006659372 +4 0.0009624169 +5 0.001109676 +6 0.001347514 +7 0.001893358 +8 0.002223413 +9 0.002657801 +10 0.003571252 +11 0.004155098 +12 0.004839305 +13 0.006088635 +14 0.006782416 +15 0.007505105 +16 0.008825761 +17 0.009125896 +18 0.009217786 +19 0.009878725 +20 0.008534466 +21 0.006426603 +22 0.004689309 +23 -0.0009847737 +24 -0.008473421 +25 -0.01623018 +26 -0.03145033 +27 -0.05014944 +28 -0.07033893 +29 -0.1044153 +30 -0.1441634 +31 -0.1874626 +32 -0.2603647 +33 -0.3411154 +34 -0.4287529 +35 -0.6392292 +36 -1.002301 +37 -0.7206972 +38 -0.4378221 +39 -0.3306105 +40 -0.2233988 +41 -0.11886 +42 -0.07882199 +43 -0.03878395 +44 -0.0134185 +45 -0.004483348 +46 0.004451808 +47 0.004896175 +48 0.00418021 +49 0.003464246 +50 0.0008212582 +51 -0.001090046 +52 -0.00300135 +53 -0.003957208 +54 -0.006323509 +55 -0.00868981 +56 -0.009217843 +57 -0.01264061 +58 -0.01606337 +59 -0.01605192 +Maximum potential change = 0.0006360176 +Maximum charge distribution change = 0.002023318 + +Current early stop count is: 0 + +Starting outer iteration number: 745 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999942 +2 3.996642 +3 0 +4 4.000441 +5 3.996064 +6 0 +7 4.001088 +8 3.995225 +9 0 +10 4.002676 +11 3.994022 +12 0 +13 4.003676 +14 3.992432 +15 0 +16 4.004959 +17 3.990346 +18 0 +19 4.007367 +20 3.987091 +21 0 +22 4.011257 +23 3.981066 +24 0 +25 4.015371 +26 3.968296 +27 0 +28 4.01899 +29 3.936254 +30 0 +31 4.018298 +32 3.818172 +33 0 +34 4.005024 +35 3.019653 +36 0 +37 32.88576 +38 14.31446 +39 28.68114 +40 0 +41 14.10868 +42 28.60107 +43 0 +44 13.8569 +45 28.46315 +46 0 +47 13.78646 +48 28.41784 +49 0 +50 13.80165 +51 28.41857 +52 0 +53 13.81155 +54 28.41891 +55 0 +56 13.82858 +57 28.42921 +58 0 +59 13.83456 +60 28.44598 + +Charge difference profile (A^-1): +1 -0.001093503 +2 0.002156935 +3 0 +4 -0.001583912 +5 0.002721084 +6 0 +7 -0.002239784 +8 0.003574102 +9 0 +10 -0.003819006 +11 0.004762447 +12 0 +13 -0.004827464 +14 0.006366674 +15 0 +16 -0.006101497 +17 0.008438909 +18 0 +19 -0.008518414 +20 0.01170781 +21 0 +22 -0.01239949 +23 0.01771934 +24 0 +25 -0.01652285 +26 0.03050217 +27 0 +28 -0.02013244 +29 0.06253068 +30 0 +31 -0.01944949 +32 0.180627 +33 0 +34 -0.006166636 +35 0.9791322 +36 0 +37 -4.46319 +38 -0.4981539 +39 -0.2557493 +40 0 +41 -0.2983356 +42 -0.1785031 +43 0 +44 -0.04059505 +45 -0.03776136 +46 0 +47 0.02388747 +48 0.004727862 +49 0 +50 0.01464855 +51 0.006823674 +52 0 +53 -0.00120679 +54 0.003657445 +55 0 +56 -0.0122743 +57 -0.003819932 +58 0 +59 -0.024215 +60 -0.02340847 + + +Inner cycle number 1: +Max det_pot = 0.004727187 + +Inner cycle number 2: +Max det_pot = 0.000927106 + +Inner cycle number 3: +Max det_pot = 0.0008376016 + +Inner cycle number 4: +Max det_pot = 0.0007564797 + +Inner cycle number 5: +Max det_pot = 0.0006829844 + +Inner cycle number 6: +Max det_pot = 0.0006164405 + +Inner cycle number 7: +Max det_pot = 0.0005562256 + +Inner cycle number 8: +Max det_pot = 0.0005017666 + +Inner cycle number 9: +Max det_pot = 0.0004756614 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005285312 +1 0.0006174525 +2 0.000603718 +3 0.0006700518 +4 0.000966835 +5 0.00111429 +6 0.001352253 +7 0.001898487 +8 0.002228713 +9 0.002663051 +10 0.00357665 +11 0.004160152 +12 0.004843472 +13 0.006091937 +14 0.006783732 +15 0.007503297 +16 0.008820483 +17 0.009114938 +18 0.009199123 +19 0.009851423 +20 0.00849486 +21 0.006371673 +22 0.00461744 +23 -0.00107862 +24 -0.008592877 +25 -0.01637726 +26 -0.03163057 +27 -0.05036592 +28 -0.0705932 +29 -0.1047115 +30 -0.1445021 +31 -0.1878433 +32 -0.2607878 +33 -0.3415757 +34 -0.4292448 +35 -0.6397506 +36 -1.002873 +37 -0.7211827 +38 -0.4383109 +39 -0.3310087 +40 -0.2237064 +41 -0.1190806 +42 -0.07898396 +43 -0.03888728 +44 -0.01347109 +45 -0.004515725 +46 0.00443964 +47 0.004896056 +48 0.004183414 +49 0.003470771 +50 0.0008261168 +51 -0.001086201 +52 -0.002998519 +53 -0.003958326 +54 -0.006326343 +55 -0.00869436 +56 -0.009225693 +57 -0.01264942 +58 -0.01607314 +59 -0.01606342 +Maximum potential change = 0.0006357703 +Maximum charge distribution change = 0.009397673 + +Current early stop count is: 0 + +Starting outer iteration number: 746 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999944 +2 3.996641 +3 0 +4 4.000444 +5 3.996064 +6 0 +7 4.001091 +8 3.995225 +9 0 +10 4.00268 +11 3.994024 +12 0 +13 4.003682 +14 3.992435 +15 0 +16 4.004967 +17 3.99035 +18 0 +19 4.007377 +20 3.987095 +21 0 +22 4.011268 +23 3.981069 +24 0 +25 4.015381 +26 3.968294 +27 0 +28 4.018994 +29 3.936239 +30 0 +31 4.018293 +32 3.818126 +33 0 +34 4.005009 +35 3.019565 +36 0 +37 32.88219 +38 14.30421 +39 28.67943 +40 0 +41 14.10713 +42 28.60094 +43 0 +44 13.85695 +45 28.46321 +46 0 +47 13.78646 +48 28.41786 +49 0 +50 13.80164 +51 28.41856 +52 0 +53 13.81154 +54 28.41891 +55 0 +56 13.82856 +57 28.4292 +58 0 +59 13.83455 +60 28.44597 + +Charge difference profile (A^-1): +1 -0.001095843 +2 0.002157419 +3 0 +4 -0.001586576 +5 0.002721295 +6 0 +7 -0.002243051 +8 0.003573721 +9 0 +10 -0.003823222 +11 0.004761017 +12 0 +13 -0.00483332 +14 0.006364037 +15 0 +16 -0.006109477 +17 0.008435041 +18 0 +19 -0.008528452 +20 0.01170327 +21 0 +22 -0.01241048 +23 0.01771605 +24 0 +25 -0.01653243 +26 0.03050454 +27 0 +28 -0.02013696 +29 0.06254619 +30 0 +31 -0.01944505 +32 0.1806724 +33 0 +34 -0.00615156 +35 0.9792201 +36 0 +37 -4.459617 +38 -0.4879039 +39 -0.2540453 +40 0 +41 -0.2967784 +42 -0.1783655 +43 0 +44 -0.04064875 +45 -0.03781682 +46 0 +47 0.02388599 +48 0.004707388 +49 0 +50 0.01466282 +51 0.00682592 +52 0 +53 -0.001187944 +54 0.003664062 +55 0 +56 -0.01225979 +57 -0.003812917 +58 0 +59 -0.02420208 +60 -0.02340072 + + +Inner cycle number 1: +Max det_pot = 0.004722701 + +Inner cycle number 2: +Max det_pot = 0.000924235 + +Inner cycle number 3: +Max det_pot = 0.0008349976 + +Inner cycle number 4: +Max det_pot = 0.0007541195 + +Inner cycle number 5: +Max det_pot = 0.0006808466 + +Inner cycle number 6: +Max det_pot = 0.0006145054 + +Inner cycle number 7: +Max det_pot = 0.0005544749 + +Inner cycle number 8: +Max det_pot = 0.0005001836 + +Inner cycle number 9: +Max det_pot = 0.0004753503 +... converged at inner iteration number: 9 + +Converged potential from Poisson solver (V): +0 0.0005324398 +1 0.0006214858 +2 0.0006078 +3 0.0006741662 +4 0.0009712505 +5 0.001118901 +6 0.001356988 +7 0.001903607 +8 0.002234002 +9 0.002668287 +10 0.003582027 +11 0.004165179 +12 0.004847603 +13 0.006095191 +14 0.00678499 +15 0.007501417 +16 0.008815117 +17 0.009103877 +18 0.00918034 +19 0.009823982 +20 0.008455099 +21 0.006316576 +22 0.00454539 +23 -0.001172653 +24 -0.008712515 +25 -0.01652451 +26 -0.03181097 +27 -0.05058253 +28 -0.07084756 +29 -0.1050078 +30 -0.1448408 +31 -0.1882238 +32 -0.2612105 +33 -0.3420356 +34 -0.4297362 +35 -0.6402709 +36 -1.003443 +37 -0.721657 +38 -0.4387986 +39 -0.3314054 +40 -0.2240122 +41 -0.1193012 +42 -0.07914596 +43 -0.0389907 +44 -0.01352377 +45 -0.004548164 +46 0.004427439 +47 0.004895909 +48 0.004186599 +49 0.00347729 +50 0.0008309778 +51 -0.001082352 +52 -0.002995682 +53 -0.003959436 +54 -0.006329169 +55 -0.008698901 +56 -0.009233535 +57 -0.01265822 +58 -0.01608291 +59 -0.0160749 +Maximum potential change = 0.0006337867 +Maximum charge distribution change = 0.01138892 + +Current early stop count is: 0 + +Starting outer iteration number: 747 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999947 +2 3.996641 +3 0 +4 4.000447 +5 3.996064 +6 0 +7 4.001095 +8 3.995226 +9 0 +10 4.002685 +11 3.994026 +12 0 +13 4.003688 +14 3.992437 +15 0 +16 4.004975 +17 3.990354 +18 0 +19 4.007387 +20 3.9871 +21 0 +22 4.011279 +23 3.981072 +24 0 +25 4.015391 +26 3.968292 +27 0 +28 4.018999 +29 3.936223 +30 0 +31 4.018289 +32 3.818081 +33 0 +34 4.004994 +35 3.019477 +36 0 +37 32.88014 +38 14.30176 +39 28.67884 +40 0 +41 14.1068 +42 28.60093 +43 0 +44 13.857 +45 28.46326 +46 0 +47 13.78648 +48 28.41788 +49 0 +50 13.80162 +51 28.41856 +52 0 +53 13.81152 +54 28.4189 +55 0 +56 13.82855 +57 28.42919 +58 0 +59 13.83454 +60 28.44596 + +Charge difference profile (A^-1): +1 -0.001098398 +2 0.002157678 +3 0 +4 -0.001589456 +5 0.002721283 +6 0 +7 -0.002246532 +8 0.003573118 +9 0 +10 -0.00382765 +11 0.004759361 +12 0 +13 -0.004839386 +14 0.006361178 +15 0 +16 -0.006117663 +17 0.00843096 +18 0 +19 -0.008538689 +20 0.01169853 +21 0 +22 -0.01242165 +23 0.01771257 +24 0 +25 -0.01654219 +26 0.03050672 +27 0 +28 -0.02014163 +29 0.06256152 +30 0 +31 -0.01944077 +32 0.1807176 +33 0 +34 -0.006136682 +35 0.9793076 +36 0 +37 -4.457575 +38 -0.485462 +39 -0.2534509 +40 0 +41 -0.2964532 +42 -0.178356 +43 0 +44 -0.04070298 +45 -0.03787324 +46 0 +47 0.02387141 +48 0.004686185 +49 0 +50 0.01467625 +51 0.006828021 +52 0 +53 -0.001169572 +54 0.003670631 +55 0 +56 -0.0122453 +57 -0.003805908 +58 0 +59 -0.02418916 +60 -0.02339298 + + +Inner cycle number 1: +Max det_pot = 0.00471823 + +Inner cycle number 2: +Max det_pot = 0.0009224019 + +Inner cycle number 3: +Max det_pot = 0.000833335 + +Inner cycle number 4: +Max det_pot = 0.0007526127 + +Inner cycle number 5: +Max det_pot = 0.000679482 + +Inner cycle number 6: +Max det_pot = 0.0006132702 + +Inner cycle number 7: +Max det_pot = 0.0005533576 + +Inner cycle number 8: +Max det_pot = 0.0004991733 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005363449 +1 0.0006252114 +2 0.0006114222 +3 0.0006782545 +4 0.0009753253 +5 0.001122991 +6 0.001361689 +7 0.001908327 +8 0.002238685 +9 0.002673476 +10 0.003586973 +11 0.00416961 +12 0.004851669 +13 0.00609816 +14 0.006786036 +15 0.007499461 +16 0.008810098 +17 0.009093923 +18 0.009161509 +19 0.009798552 +20 0.00841959 +21 0.006261562 +22 0.004478772 +23 -0.0012564 +24 -0.008831749 +25 -0.01666049 +26 -0.03197136 +27 -0.05079812 +28 -0.07108217 +29 -0.1052709 +30 -0.1451774 +31 -0.1885741 +32 -0.2615855 +33 -0.3424925 +34 -0.4301907 +35 -0.640751 +36 -1.003967 +37 -0.7220929 +38 -0.4392473 +39 -0.3317706 +40 -0.2242938 +41 -0.1195045 +42 -0.07929532 +43 -0.03908611 +44 -0.01357241 +45 -0.004578134 +46 0.004416143 +47 0.004895746 +48 0.00418952 +49 0.003483293 +50 0.0008354615 +51 -0.001078799 +52 -0.00299306 +53 -0.003960453 +54 -0.006331767 +55 -0.008703081 +56 -0.009240757 +57 -0.01266633 +58 -0.0160919 +59 -0.01608547 +Maximum potential change = 0.0005875011 +Maximum charge distribution change = 0.002713197 + +Current early stop count is: 0 + +Starting outer iteration number: 748 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999949 +2 3.996641 +3 0 +4 4.000449 +5 3.996064 +6 0 +7 4.001098 +8 3.995226 +9 0 +10 4.002689 +11 3.994027 +12 0 +13 4.003694 +14 3.99244 +15 0 +16 4.004982 +17 3.990358 +18 0 +19 4.007396 +20 3.987106 +21 0 +22 4.011287 +23 3.981078 +24 0 +25 4.015395 +26 3.968295 +27 0 +28 4.018996 +29 3.936217 +30 0 +31 4.018274 +32 3.818049 +33 0 +34 4.004967 +35 3.019405 +36 0 +37 32.8784 +38 14.30032 +39 28.6784 +40 0 +41 14.10663 +42 28.60093 +43 0 +44 13.85705 +45 28.46331 +46 0 +47 13.78649 +48 28.4179 +49 0 +50 13.80161 +51 28.41856 +52 0 +53 13.8115 +54 28.41889 +55 0 +56 13.82853 +57 28.42919 +58 0 +59 13.83452 +60 28.44596 + +Charge difference profile (A^-1): +1 -0.001100891 +2 0.002157999 +3 0 +4 -0.001592299 +5 0.002721344 +6 0 +7 -0.002249957 +8 0.003572612 +9 0 +10 -0.003831965 +11 0.004757815 +12 0 +13 -0.004845169 +14 0.006358334 +15 0 +16 -0.006125178 +17 0.008426556 +18 0 +19 -0.008547481 +20 0.01169266 +21 0 +22 -0.01243001 +23 0.0177064 +24 0 +25 -0.01654698 +26 0.03050363 +27 0 +28 -0.02013847 +29 0.06256794 +30 0 +31 -0.01942562 +32 0.1807494 +33 0 +34 -0.006109679 +35 0.97938 +36 0 +37 -4.455832 +38 -0.4840176 +39 -0.2530132 +40 0 +41 -0.2962805 +42 -0.1783604 +43 0 +44 -0.04075349 +45 -0.03792609 +46 0 +47 0.02385633 +48 0.004666231 +49 0 +50 0.0146887 +51 0.006829954 +52 0 +53 -0.001152441 +54 0.00367677 +55 0 +56 -0.01223174 +57 -0.003799344 +58 0 +59 -0.02417704 +60 -0.02338574 + + +Inner cycle number 1: +Max det_pot = 0.004677985 + +Inner cycle number 2: +Max det_pot = 0.0009208149 + +Inner cycle number 3: +Max det_pot = 0.000831896 + +Inner cycle number 4: +Max det_pot = 0.0007513086 + +Inner cycle number 5: +Max det_pot = 0.0006783009 + +Inner cycle number 6: +Max det_pot = 0.0006122013 + +Inner cycle number 7: +Max det_pot = 0.0005523906 + +Inner cycle number 8: +Max det_pot = 0.000498299 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005402206 +1 0.0006289701 +2 0.0006151089 +3 0.0006823096 +4 0.0009794339 +5 0.001127151 +6 0.001366349 +7 0.001913082 +8 0.002243443 +9 0.00267861 +10 0.003591945 +11 0.004174096 +12 0.004855669 +13 0.006101115 +14 0.00678705 +15 0.007497453 +16 0.00880496 +17 0.009083698 +18 0.009142709 +19 0.009772778 +20 0.0083833 +21 0.006206811 +22 0.004411401 +23 -0.001341835 +24 -0.008950243 +25 -0.01679785 +26 -0.03213481 +27 -0.05101218 +28 -0.071319 +29 -0.1055387 +30 -0.1455114 +31 -0.1889276 +32 -0.2619672 +33 -0.3429456 +34 -0.4306493 +35 -0.6412349 +36 -1.004495 +37 -0.7225317 +38 -0.4396996 +39 -0.3321386 +40 -0.2245777 +41 -0.1197096 +42 -0.07944601 +43 -0.0391824 +44 -0.01362154 +45 -0.004608418 +46 0.004404708 +47 0.004895558 +48 0.004192449 +49 0.00348934 +50 0.0008399851 +51 -0.001075213 +52 -0.002990411 +53 -0.003961471 +54 -0.00633438 +55 -0.008707289 +56 -0.009248033 +57 -0.0126745 +58 -0.01610096 +59 -0.01609613 +Maximum potential change = 0.0005864834 +Maximum charge distribution change = 0.001936475 + +Current early stop count is: 0 + +Starting outer iteration number: 749 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999952 +2 3.99664 +3 0 +4 4.000452 +5 3.996063 +6 0 +7 4.001102 +8 3.995227 +9 0 +10 4.002693 +11 3.994029 +12 0 +13 4.003699 +14 3.992443 +15 0 +16 4.00499 +17 3.990363 +18 0 +19 4.007405 +20 3.987112 +21 0 +22 4.011295 +23 3.981085 +24 0 +25 4.0154 +26 3.968298 +27 0 +28 4.018993 +29 3.93621 +30 0 +31 4.018259 +32 3.818018 +33 0 +34 4.00494 +35 3.019333 +36 0 +37 32.87672 +38 14.29899 +39 28.67798 +40 0 +41 14.10647 +42 28.60094 +43 0 +44 13.8571 +45 28.46337 +46 0 +47 13.78651 +48 28.41792 +49 0 +50 13.8016 +51 28.41856 +52 0 +53 13.81148 +54 28.41889 +55 0 +56 13.82852 +57 28.42918 +58 0 +59 13.83451 +60 28.44595 + +Charge difference profile (A^-1): +1 -0.001103372 +2 0.002158303 +3 0 +4 -0.001595125 +5 0.002721385 +6 0 +7 -0.002253362 +8 0.003572085 +9 0 +10 -0.003836252 +11 0.004756256 +12 0 +13 -0.004850913 +14 0.006355486 +15 0 +16 -0.006132643 +17 0.008422158 +18 0 +19 -0.008556214 +20 0.01168682 +21 0 +22 -0.01243831 +23 0.01770029 +24 0 +25 -0.01655177 +26 0.03050061 +27 0 +28 -0.02013542 +29 0.06257443 +30 0 +31 -0.01941077 +32 0.180781 +33 0 +34 -0.006083237 +35 0.9794523 +36 0 +37 -4.454148 +38 -0.4826895 +39 -0.2525953 +40 0 +41 -0.296125 +42 -0.1783664 +43 0 +44 -0.04080345 +45 -0.03797855 +46 0 +47 0.02384117 +48 0.004646384 +49 0 +50 0.01470104 +51 0.006831858 +52 0 +53 -0.00113543 +54 0.003682863 +55 0 +56 -0.01221826 +57 -0.003792822 +58 0 +59 -0.024165 +60 -0.02337854 + + +Inner cycle number 1: +Max det_pot = 0.004642437 + +Inner cycle number 2: +Max det_pot = 0.0009192696 + +Inner cycle number 3: +Max det_pot = 0.0008304948 + +Inner cycle number 4: +Max det_pot = 0.0007500389 + +Inner cycle number 5: +Max det_pot = 0.000677151 + +Inner cycle number 6: +Max det_pot = 0.0006111604 + +Inner cycle number 7: +Max det_pot = 0.0005514491 + +Inner cycle number 8: +Max det_pot = 0.0004974478 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005440727 +1 0.0006327304 +2 0.00061881 +3 0.0006863367 +4 0.0009835418 +5 0.001131325 +6 0.001370972 +7 0.001917831 +8 0.00224821 +9 0.002683696 +10 0.0035969 +11 0.004178576 +12 0.004859608 +13 0.006104031 +14 0.006788015 +15 0.007495388 +16 0.008799744 +17 0.009073335 +18 0.009123915 +19 0.009746871 +20 0.008346716 +21 0.006152252 +22 0.004343841 +23 -0.001427804 +24 -0.009068148 +25 -0.01693544 +26 -0.03229911 +27 -0.05122497 +28 -0.07155604 +29 -0.1058078 +30 -0.1458432 +31 -0.1892812 +32 -0.2623503 +33 -0.3433955 +34 -0.4311081 +35 -0.6417187 +36 -1.005022 +37 -0.7229697 +38 -0.4401514 +39 -0.3325064 +40 -0.2248615 +41 -0.1199148 +42 -0.07959677 +43 -0.03927877 +44 -0.01367076 +45 -0.004638764 +46 0.004393229 +47 0.004895346 +48 0.004195363 +49 0.003495381 +50 0.0008445106 +51 -0.001071623 +52 -0.002987757 +53 -0.003962483 +54 -0.006336987 +55 -0.00871149 +56 -0.009255302 +57 -0.01268266 +58 -0.01611001 +59 -0.01610677 +Maximum potential change = 0.0005854926 +Maximum charge distribution change = 0.001871269 + +Current early stop count is: 0 + +Starting outer iteration number: 750 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999954 +2 3.99664 +3 0 +4 4.000455 +5 3.996063 +6 0 +7 4.001105 +8 3.995227 +9 0 +10 4.002698 +11 3.99403 +12 0 +13 4.003705 +14 3.992446 +15 0 +16 4.004997 +17 3.990367 +18 0 +19 4.007413 +20 3.987118 +21 0 +22 4.011304 +23 3.98109 +24 0 +25 4.015405 +26 3.9683 +27 0 +28 4.01899 +29 3.936203 +30 0 +31 4.018246 +32 3.817985 +33 0 +34 4.004916 +35 3.019259 +36 0 +37 32.87566 +38 14.29768 +39 28.67762 +40 0 +41 14.10632 +42 28.60095 +43 0 +44 13.85715 +45 28.46342 +46 0 +47 13.78652 +48 28.41794 +49 0 +50 13.80159 +51 28.41855 +52 0 +53 13.81147 +54 28.41888 +55 0 +56 13.82851 +57 28.42918 +58 0 +59 13.8345 +60 28.44594 + +Charge difference profile (A^-1): +1 -0.00110585 +2 0.002158588 +3 0 +4 -0.001597943 +5 0.002721403 +6 0 +7 -0.002256756 +8 0.003571533 +9 0 +10 -0.003840526 +11 0.004754677 +12 0 +13 -0.00485665 +14 0.006352633 +15 0 +16 -0.006140122 +17 0.008417797 +18 0 +19 -0.008565022 +20 0.01168111 +21 0 +22 -0.01244682 +23 0.01769447 +24 0 +25 -0.01655701 +26 0.03049813 +27 0 +28 -0.02013318 +29 0.06258177 +30 0 +31 -0.01939718 +32 0.1808138 +33 0 +34 -0.006058395 +35 0.9795257 +36 0 +37 -4.453092 +38 -0.4813825 +39 -0.252232 +40 0 +41 -0.2959723 +42 -0.1783785 +43 0 +44 -0.04085319 +45 -0.03803165 +46 0 +47 0.02382609 +48 0.00462646 +49 0 +50 0.0147135 +51 0.006833754 +52 0 +53 -0.001118282 +54 0.003688966 +55 0 +56 -0.01220463 +57 -0.00378628 +58 0 +59 -0.0241528 +60 -0.02337134 + + +Inner cycle number 1: +Max det_pot = 0.004611032 + +Inner cycle number 2: +Max det_pot = 0.0009181444 + +Inner cycle number 3: +Max det_pot = 0.0008294746 + +Inner cycle number 4: +Max det_pot = 0.0007491143 + +Inner cycle number 5: +Max det_pot = 0.0006763136 + +Inner cycle number 6: +Max det_pot = 0.0006104026 + +Inner cycle number 7: +Max det_pot = 0.0005507636 + +Inner cycle number 8: +Max det_pot = 0.0004968279 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005479036 +1 0.0006364919 +2 0.0006225235 +3 0.0006903389 +4 0.0009876486 +5 0.00113551 +6 0.001375564 +7 0.001922574 +8 0.002252984 +9 0.002688737 +10 0.003601839 +11 0.004183047 +12 0.00486349 +13 0.006106906 +14 0.006788931 +15 0.007493266 +16 0.008794449 +17 0.009062841 +18 0.009105113 +19 0.009720833 +20 0.008309858 +21 0.006097844 +22 0.004276095 +23 -0.001514257 +24 -0.009185557 +25 -0.01707324 +26 -0.03246416 +27 -0.05143667 +28 -0.07179328 +29 -0.1060779 +30 -0.146173 +31 -0.1896349 +32 -0.2627346 +33 -0.3438426 +34 -0.4315669 +35 -0.6422022 +36 -1.005548 +37 -0.723407 +38 -0.4406029 +39 -0.332874 +40 -0.2251451 +41 -0.12012 +42 -0.07974759 +43 -0.03937521 +44 -0.01372005 +45 -0.004669171 +46 0.004381705 +47 0.004895109 +48 0.004198261 +49 0.003501414 +50 0.0008490381 +51 -0.00106803 +52 -0.002985098 +53 -0.003963488 +54 -0.006339587 +55 -0.008715685 +56 -0.009262563 +57 -0.01269081 +58 -0.01611905 +59 -0.01611741 +Maximum potential change = 0.000584771 +Maximum charge distribution change = 0.001452163 + +Current early stop count is: 0 + +Starting outer iteration number: 751 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999957 +2 3.99664 +3 0 +4 4.000458 +5 3.996063 +6 0 +7 4.001109 +8 3.995228 +9 0 +10 4.002702 +11 3.994032 +12 0 +13 4.003711 +14 3.992449 +15 0 +16 4.005005 +17 3.990371 +18 0 +19 4.007422 +20 3.987123 +21 0 +22 4.011313 +23 3.981096 +24 0 +25 4.015411 +26 3.968302 +27 0 +28 4.018989 +29 3.936195 +30 0 +31 4.018233 +32 3.817951 +33 0 +34 4.004892 +35 3.019185 +36 0 +37 32.87357 +38 14.29638 +39 28.67717 +40 0 +41 14.10617 +42 28.60095 +43 0 +44 13.8572 +45 28.46347 +46 0 +47 13.78654 +48 28.41796 +49 0 +50 13.80158 +51 28.41855 +52 0 +53 13.81145 +54 28.41888 +55 0 +56 13.82849 +57 28.42917 +58 0 +59 13.83449 +60 28.44593 + +Charge difference profile (A^-1): +1 -0.001108318 +2 0.002158861 +3 0 +4 -0.001600745 +5 0.002721405 +6 0 +7 -0.002260133 +8 0.003570959 +9 0 +10 -0.003844783 +11 0.004753081 +12 0 +13 -0.004862372 +14 0.006349778 +15 0 +16 -0.006147607 +17 0.008413473 +18 0 +19 -0.008573893 +20 0.01167551 +21 0 +22 -0.01245552 +23 0.01768894 +24 0 +25 -0.01656266 +26 0.03049617 +27 0 +28 -0.02013169 +29 0.06258994 +30 0 +31 -0.01938476 +32 0.1808477 +33 0 +34 -0.006035018 +35 0.9796003 +36 0 +37 -4.451 +38 -0.4800807 +39 -0.251783 +40 0 +41 -0.2958198 +42 -0.1783801 +43 0 +44 -0.04090289 +45 -0.03808348 +46 0 +47 0.02381056 +48 0.004606595 +49 0 +50 0.01472539 +51 0.006835573 +52 0 +53 -0.001101735 +54 0.00369498 +55 0 +56 -0.01219159 +57 -0.003779831 +58 0 +59 -0.02414118 +60 -0.02336423 + + +Inner cycle number 1: +Max det_pot = 0.004583213 + +Inner cycle number 2: +Max det_pot = 0.0009163305 + +Inner cycle number 3: +Max det_pot = 0.0008278298 + +Inner cycle number 4: +Max det_pot = 0.0007476237 + +Inner cycle number 5: +Max det_pot = 0.0006749638 + +Inner cycle number 6: +Max det_pot = 0.0006091809 + +Inner cycle number 7: +Max det_pot = 0.0005496584 + +Inner cycle number 8: +Max det_pot = 0.0004958288 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005517155 +1 0.0006402544 +2 0.0006262479 +3 0.0006943191 +4 0.000991754 +5 0.001139705 +6 0.001380126 +7 0.001927311 +8 0.002257763 +9 0.002693738 +10 0.003606759 +11 0.004187508 +12 0.004867318 +13 0.006109741 +14 0.006789798 +15 0.007491088 +16 0.008789075 +17 0.009052221 +18 0.009086292 +19 0.009694663 +20 0.008272744 +21 0.006043551 +22 0.004208164 +23 -0.001601154 +24 -0.009302549 +25 -0.01721126 +26 -0.03262989 +27 -0.05164742 +28 -0.0720307 +29 -0.1063489 +30 -0.1465011 +31 -0.1899886 +32 -0.26312 +33 -0.3442871 +34 -0.4320257 +35 -0.6426854 +36 -1.006073 +37 -0.7238435 +38 -0.441054 +39 -0.3332413 +40 -0.2254286 +41 -0.1203252 +42 -0.07989847 +43 -0.03947173 +44 -0.01376941 +45 -0.004699639 +46 0.004370136 +47 0.004894846 +48 0.004201143 +49 0.00350744 +50 0.0008535675 +51 -0.001064433 +52 -0.002982434 +53 -0.003964486 +54 -0.00634218 +55 -0.008719873 +56 -0.009269818 +57 -0.01269895 +58 -0.01612809 +59 -0.01612803 +Maximum potential change = 0.0005836082 +Maximum charge distribution change = 0.00232476 + +Current early stop count is: 0 + +Starting outer iteration number: 752 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999959 +2 3.99664 +3 0 +4 4.000461 +5 3.996064 +6 0 +7 4.001112 +8 3.995228 +9 0 +10 4.002706 +11 3.994033 +12 0 +13 4.003716 +14 3.992452 +15 0 +16 4.005012 +17 3.990376 +18 0 +19 4.007431 +20 3.987129 +21 0 +22 4.011322 +23 3.981101 +24 0 +25 4.015417 +26 3.968304 +27 0 +28 4.018988 +29 3.936186 +30 0 +31 4.018222 +32 3.817916 +33 0 +34 4.00487 +35 3.019109 +36 0 +37 32.8717 +38 14.2951 +39 28.67674 +40 0 +41 14.10602 +42 28.60095 +43 0 +44 13.85725 +45 28.46352 +46 0 +47 13.78655 +48 28.41798 +49 0 +50 13.80156 +51 28.41855 +52 0 +53 13.81143 +54 28.41887 +55 0 +56 13.82848 +57 28.42916 +58 0 +59 13.83448 +60 28.44593 + +Charge difference profile (A^-1): +1 -0.001110791 +2 0.002159098 +3 0 +4 -0.001603548 +5 0.002721354 +6 0 +7 -0.00226351 +8 0.003570316 +9 0 +10 -0.003849037 +11 0.004751421 +12 0 +13 -0.004868098 +14 0.006346868 +15 0 +16 -0.006155116 +17 0.008409117 +18 0 +19 -0.008582839 +20 0.01166994 +21 0 +22 -0.01246441 +23 0.01768357 +24 0 +25 -0.01656869 +26 0.03049455 +27 0 +28 -0.02013089 +29 0.06259871 +30 0 +31 -0.0193734 +32 0.1808823 +33 0 +34 -0.006012947 +35 0.9796757 +36 0 +37 -4.449129 +38 -0.478798 +39 -0.2513545 +40 0 +41 -0.2956696 +42 -0.1783839 +43 0 +44 -0.04095219 +45 -0.03813546 +46 0 +47 0.02379538 +48 0.004586751 +49 0 +50 0.01473771 +51 0.006837438 +52 0 +53 -0.001084704 +54 0.003701058 +55 0 +56 -0.01217805 +57 -0.003773307 +58 0 +59 -0.02412908 +60 -0.02335704 + + +Inner cycle number 1: +Max det_pot = 0.004558508 + +Inner cycle number 2: +Max det_pot = 0.0009146668 + +Inner cycle number 3: +Max det_pot = 0.0008263211 + +Inner cycle number 4: +Max det_pot = 0.0007462566 + +Inner cycle number 5: +Max det_pot = 0.0006737257 + +Inner cycle number 6: +Max det_pot = 0.0006080603 + +Inner cycle number 7: +Max det_pot = 0.0005486448 + +Inner cycle number 8: +Max det_pot = 0.0004949123 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005555103 +1 0.0006440175 +2 0.0006299817 +3 0.0006982798 +4 0.0009958576 +5 0.001143908 +6 0.001384663 +7 0.001932041 +8 0.002262545 +9 0.002698701 +10 0.003611662 +11 0.004191955 +12 0.004871094 +13 0.006112535 +14 0.006790616 +15 0.00748885 +16 0.008783621 +17 0.009041481 +18 0.009067441 +19 0.009668361 +20 0.008235392 +21 0.005989342 +22 0.00414005 +23 -0.001688458 +24 -0.009419194 +25 -0.01734948 +26 -0.03279622 +27 -0.05185735 +28 -0.07226828 +29 -0.1066206 +30 -0.1468277 +31 -0.1903424 +32 -0.2635063 +33 -0.3447293 +34 -0.4324843 +35 -0.643168 +36 -1.006598 +37 -0.7242793 +38 -0.4415047 +39 -0.3336084 +40 -0.225712 +41 -0.1205305 +42 -0.08004941 +43 -0.03956832 +44 -0.01381886 +45 -0.004730168 +46 0.004358524 +47 0.004894559 +48 0.00420401 +49 0.00351346 +50 0.0008580988 +51 -0.001060833 +52 -0.002979765 +53 -0.003965478 +54 -0.006344766 +55 -0.008724054 +56 -0.009277065 +57 -0.01270709 +58 -0.01613711 +59 -0.01613865 +Maximum potential change = 0.0005825416 +Maximum charge distribution change = 0.00207844 + +Current early stop count is: 0 + +Starting outer iteration number: 753 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999962 +2 3.99664 +3 0 +4 4.000463 +5 3.996064 +6 0 +7 4.001115 +8 3.995229 +9 0 +10 4.00271 +11 3.994036 +12 0 +13 4.003722 +14 3.992455 +15 0 +16 4.00502 +17 3.990381 +18 0 +19 4.00744 +20 3.987135 +21 0 +22 4.011331 +23 3.981107 +24 0 +25 4.015424 +26 3.968306 +27 0 +28 4.018988 +29 3.936178 +30 0 +31 4.018211 +32 3.817882 +33 0 +34 4.004849 +35 3.019034 +36 0 +37 32.87712 +38 14.29391 +39 28.67693 +40 0 +41 14.10588 +42 28.60103 +43 0 +44 13.8573 +45 28.46359 +46 0 +47 13.78657 +48 28.418 +49 0 +50 13.80155 +51 28.41855 +52 0 +53 13.81142 +54 28.41886 +55 0 +56 13.82847 +57 28.42916 +58 0 +59 13.83447 +60 28.44592 + +Charge difference profile (A^-1): +1 -0.001113273 +2 0.00215912 +3 0 +4 -0.001606365 +5 0.00272096 +6 0 +7 -0.002266906 +8 0.003569191 +9 0 +10 -0.003853307 +11 0.004749301 +12 0 +13 -0.004873848 +14 0.006343468 +15 0 +16 -0.006162686 +17 0.008404175 +18 0 +19 -0.008591913 +20 0.01166363 +21 0 +22 -0.01247351 +23 0.01767761 +24 0 +25 -0.01657513 +26 0.0304922 +27 0 +28 -0.02013083 +29 0.06260688 +30 0 +31 -0.01936311 +32 0.1809163 +33 0 +34 -0.005992125 +35 0.9797506 +36 0 +37 -4.454548 +38 -0.4776042 +39 -0.2515427 +40 0 +41 -0.2955364 +42 -0.1784598 +43 0 +44 -0.04100313 +45 -0.03819637 +46 0 +47 0.02377896 +48 0.004565599 +49 0 +50 0.01474895 +51 0.006838992 +52 0 +53 -0.001068786 +54 0.003706947 +55 0 +56 -0.01216558 +57 -0.003766962 +58 0 +59 -0.02411801 +60 -0.02335003 + + +Inner cycle number 1: +Max det_pot = 0.004536586 + +Inner cycle number 2: +Max det_pot = 0.0009178553 + +Inner cycle number 3: +Max det_pot = 0.0008292129 + +Inner cycle number 4: +Max det_pot = 0.0007488771 + +Inner cycle number 5: +Max det_pot = 0.0006760988 + +Inner cycle number 6: +Max det_pot = 0.0006102081 + +Inner cycle number 7: +Max det_pot = 0.0005505876 + +Inner cycle number 8: +Max det_pot = 0.0004966689 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005592894 +1 0.0006477802 +2 0.0006337237 +3 0.0007022228 +4 0.0009999581 +5 0.001148118 +6 0.001389175 +7 0.001936762 +8 0.002267329 +9 0.002703629 +10 0.003616544 +11 0.004196389 +12 0.00487482 +13 0.006115286 +14 0.006791385 +15 0.007486554 +16 0.008778085 +17 0.009030625 +18 0.009048551 +19 0.009641926 +20 0.008197814 +21 0.005935187 +22 0.004071754 +23 -0.001776136 +24 -0.009535554 +25 -0.01748791 +26 -0.03296309 +27 -0.05206657 +28 -0.07250603 +29 -0.1068931 +30 -0.147153 +31 -0.1906962 +32 -0.2638933 +33 -0.3451696 +34 -0.4329428 +35 -0.6436514 +36 -1.007124 +37 -0.7247145 +38 -0.4419554 +39 -0.3339754 +40 -0.2259954 +41 -0.1207359 +42 -0.08020043 +43 -0.03966499 +44 -0.01386839 +45 -0.004760761 +46 0.004346865 +47 0.004894247 +48 0.004206859 +49 0.003519471 +50 0.0008626319 +51 -0.00105723 +52 -0.002977092 +53 -0.003966463 +54 -0.006347346 +55 -0.00872823 +56 -0.009284306 +57 -0.01271522 +58 -0.01614613 +59 -0.01614926 +Maximum potential change = 0.0005845846 +Maximum charge distribution change = 0.006021087 + +Current early stop count is: 1 + +Starting outer iteration number: 754 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999964 +2 3.996639 +3 0 +4 4.000466 +5 3.996064 +6 0 +7 4.001119 +8 3.99523 +9 0 +10 4.002715 +11 3.994037 +12 0 +13 4.003728 +14 3.992458 +15 0 +16 4.005027 +17 3.990385 +18 0 +19 4.007449 +20 3.98714 +21 0 +22 4.01134 +23 3.981112 +24 0 +25 4.01543 +26 3.968307 +27 0 +28 4.018988 +29 3.936167 +30 0 +31 4.018202 +32 3.817845 +33 0 +34 4.004829 +35 3.018957 +36 0 +37 32.86902 +38 14.29325 +39 28.67606 +40 0 +41 14.10583 +42 28.60098 +43 0 +44 13.85735 +45 28.46363 +46 0 +47 13.78658 +48 28.41802 +49 0 +50 13.80154 +51 28.41855 +52 0 +53 13.8114 +54 28.41886 +55 0 +56 13.82845 +57 28.42915 +58 0 +59 13.83445 +60 28.44591 + +Charge difference profile (A^-1): +1 -0.001115799 +2 0.002159423 +3 0 +4 -0.001609206 +5 0.002721041 +6 0 +7 -0.002270315 +8 0.003568746 +9 0 +10 -0.003857593 +11 0.004747833 +12 0 +13 -0.004879607 +14 0.006340799 +15 0 +16 -0.006170245 +17 0.008400195 +18 0 +19 -0.008600974 +20 0.01165868 +21 0 +22 -0.01248269 +23 0.0176731 +24 0 +25 -0.01658177 +26 0.03049196 +27 0 +28 -0.02013108 +29 0.06261752 +30 0 +31 -0.0193534 +32 0.1809533 +33 0 +34 -0.005972068 +35 0.9798281 +36 0 +37 -4.446445 +38 -0.4769519 +39 -0.2506747 +40 0 +41 -0.2954821 +42 -0.1784117 +43 0 +44 -0.041051 +45 -0.03824055 +46 0 +47 0.02376341 +48 0.004546734 +49 0 +50 0.01476181 +51 0.006841054 +52 0 +53 -0.001051183 +54 0.00371311 +55 0 +56 -0.0121515 +57 -0.003760363 +58 0 +59 -0.02410539 +60 -0.02334278 + + +Inner cycle number 1: +Max det_pot = 0.004516915 + +Inner cycle number 2: +Max det_pot = 0.0009120386 + +Inner cycle number 3: +Max det_pot = 0.000823938 + +Inner cycle number 4: +Max det_pot = 0.000744097 + +Inner cycle number 5: +Max det_pot = 0.00067177 + +Inner cycle number 6: +Max det_pot = 0.0006062903 + +Inner cycle number 7: +Max det_pot = 0.0005470437 + +Inner cycle number 8: +Max det_pot = 0.0004934647 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005630542 +1 0.0006515433 +2 0.0006374727 +3 0.00070615 +4 0.001004057 +5 0.001152333 +6 0.001393666 +7 0.001941477 +8 0.002272112 +9 0.002708524 +10 0.003621409 +11 0.004200808 +12 0.004878499 +13 0.006117996 +14 0.006792104 +15 0.007484197 +16 0.00877247 +17 0.009019655 +18 0.009029614 +19 0.009615362 +20 0.008160022 +21 0.005881064 +22 0.00400328 +23 -0.001864162 +24 -0.009651682 +25 -0.01762653 +26 -0.03313046 +27 -0.05227519 +28 -0.07274391 +29 -0.1071662 +30 -0.1474771 +31 -0.19105 +32 -0.264281 +33 -0.3456081 +34 -0.4334009 +35 -0.6441332 +36 -1.007646 +37 -0.7251495 +38 -0.4424054 +39 -0.334342 +40 -0.2262786 +41 -0.1209413 +42 -0.0803515 +43 -0.03976173 +44 -0.01391799 +45 -0.004791413 +46 0.004335162 +47 0.00489391 +48 0.004209694 +49 0.003525477 +50 0.0008671669 +51 -0.001053623 +52 -0.002974413 +53 -0.003967441 +54 -0.006349919 +55 -0.008732398 +56 -0.009291539 +57 -0.01272334 +58 -0.01615514 +59 -0.01615986 +Maximum potential change = 0.0005808567 +Maximum charge distribution change = 0.009002828 + +Current early stop count is: 0 + +Starting outer iteration number: 755 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999966 +2 3.996638 +3 0 +4 4.000469 +5 3.996063 +6 0 +7 4.001122 +8 3.99523 +9 0 +10 4.002718 +11 3.994038 +12 0 +13 4.003733 +14 3.99246 +15 0 +16 4.005034 +17 3.990388 +18 0 +19 4.007458 +20 3.987144 +21 0 +22 4.011349 +23 3.981115 +24 0 +25 4.015437 +26 3.968306 +27 0 +28 4.018988 +29 3.936155 +30 0 +31 4.018192 +32 3.817807 +33 0 +34 4.00481 +35 3.018878 +36 0 +37 32.86785 +38 14.29838 +39 28.6765 +40 0 +41 14.10669 +42 28.60109 +43 0 +44 13.8574 +45 28.46368 +46 0 +47 13.78661 +48 28.41804 +49 0 +50 13.80153 +51 28.41855 +52 0 +53 13.81138 +54 28.41885 +55 0 +56 13.82844 +57 28.42914 +58 0 +59 13.83444 +60 28.44591 + +Charge difference profile (A^-1): +1 -0.001117799 +2 0.002160229 +3 0 +4 -0.001611526 +5 0.002721649 +6 0 +7 -0.002273204 +8 0.003568875 +9 0 +10 -0.00386136 +11 0.004746955 +12 0 +13 -0.004884855 +14 0.006338731 +15 0 +16 -0.006177313 +17 0.00839685 +18 0 +19 -0.008609592 +20 0.01165452 +21 0 +22 -0.0124915 +23 0.0176695 +24 0 +25 -0.01658819 +26 0.03049292 +27 0 +28 -0.02013133 +29 0.06262952 +30 0 +31 -0.01934394 +32 0.180992 +33 0 +34 -0.00595242 +35 0.9799072 +36 0 +37 -4.445278 +38 -0.4820805 +39 -0.2511064 +40 0 +41 -0.2963443 +42 -0.1785188 +43 0 +44 -0.04110201 +45 -0.03829286 +46 0 +47 0.02373801 +48 0.004526336 +49 0 +50 0.01477342 +51 0.00684279 +52 0 +53 -0.001034488 +54 0.003719155 +55 0 +56 -0.01213796 +57 -0.003753829 +58 0 +59 -0.02409331 +60 -0.02333562 + + +Inner cycle number 1: +Max det_pot = 0.004499265 + +Inner cycle number 2: +Max det_pot = 0.0009108805 + +Inner cycle number 3: +Max det_pot = 0.0008228881 + +Inner cycle number 4: +Max det_pot = 0.0007431458 + +Inner cycle number 5: +Max det_pot = 0.0006709086 + +Inner cycle number 6: +Max det_pot = 0.0006055108 + +Inner cycle number 7: +Max det_pot = 0.0005463387 + +Inner cycle number 8: +Max det_pot = 0.0004928274 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005668095 +1 0.0006553084 +2 0.0006412281 +3 0.0007100662 +4 0.001008156 +5 0.001156552 +6 0.00139814 +7 0.001946187 +8 0.002276894 +9 0.002713393 +10 0.003626257 +11 0.00420521 +12 0.004882134 +13 0.006120666 +14 0.006792774 +15 0.007481784 +16 0.008766778 +17 0.009008576 +18 0.009010625 +19 0.009588672 +20 0.008122029 +21 0.005826955 +22 0.003934634 +23 -0.001952509 +24 -0.009767622 +25 -0.01776534 +26 -0.03329828 +27 -0.05248329 +28 -0.07298193 +29 -0.1074398 +30 -0.1478001 +31 -0.1914037 +32 -0.2646692 +33 -0.3460449 +34 -0.4338587 +35 -0.6446145 +36 -1.008168 +37 -0.72559 +38 -0.4428555 +39 -0.3347092 +40 -0.2265628 +41 -0.1211468 +42 -0.08050265 +43 -0.03985854 +44 -0.01396767 +45 -0.004822132 +46 0.004323405 +47 0.004893549 +48 0.004212512 +49 0.003531475 +50 0.0008717038 +51 -0.001050013 +52 -0.002971729 +53 -0.003968412 +54 -0.006352486 +55 -0.008736559 +56 -0.009298765 +57 -0.01273145 +58 -0.01616414 +59 -0.01617044 +Maximum potential change = 0.0005801146 +Maximum charge distribution change = 0.005698451 + +Current early stop count is: 0 + +Starting outer iteration number: 756 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999969 +2 3.996638 +3 0 +4 4.000472 +5 3.996063 +6 0 +7 4.001125 +8 3.99523 +9 0 +10 4.002723 +11 3.994039 +12 0 +13 4.003739 +14 3.992463 +15 0 +16 4.005042 +17 3.990392 +18 0 +19 4.007467 +20 3.987149 +21 0 +22 4.011358 +23 3.981119 +24 0 +25 4.015444 +26 3.968305 +27 0 +28 4.01899 +29 3.936144 +30 0 +31 4.018184 +32 3.817768 +33 0 +34 4.004791 +35 3.018799 +36 0 +37 32.8648 +38 14.29078 +39 28.67518 +40 0 +41 14.10554 +42 28.60099 +43 0 +44 13.85745 +45 28.46373 +46 0 +47 13.78661 +48 28.41806 +49 0 +50 13.80151 +51 28.41854 +52 0 +53 13.81136 +54 28.41884 +55 0 +56 13.82843 +57 28.42914 +58 0 +59 13.83443 +60 28.4459 + +Charge difference profile (A^-1): +1 -0.001120469 +2 0.002160501 +3 0 +4 -0.001614509 +5 0.002721725 +6 0 +7 -0.002276751 +8 0.003568442 +9 0 +10 -0.003865786 +11 0.004745485 +12 0 +13 -0.004890759 +14 0.006336098 +15 0 +16 -0.006185042 +17 0.008392999 +18 0 +19 -0.0086189 +20 0.01164982 +21 0 +22 -0.01250106 +23 0.01766541 +24 0 +25 -0.01659546 +26 0.03049339 +27 0 +28 -0.02013261 +29 0.06264127 +30 0 +31 -0.01933572 +32 0.1810304 +33 0 +34 -0.005934137 +35 0.9799858 +36 0 +37 -4.442233 +38 -0.4744832 +39 -0.2497961 +40 0 +41 -0.2951967 +42 -0.1784154 +43 0 +44 -0.04114904 +45 -0.0383436 +46 0 +47 0.02373287 +48 0.004506982 +49 0 +50 0.0147863 +51 0.006844684 +52 0 +53 -0.001017189 +54 0.003725229 +55 0 +56 -0.01212449 +57 -0.00374732 +58 0 +59 -0.02408133 +60 -0.02332847 + + +Inner cycle number 1: +Max det_pot = 0.004483396 + +Inner cycle number 2: +Max det_pot = 0.0009084258 + +Inner cycle number 3: +Max det_pot = 0.0008206621 + +Inner cycle number 4: +Max det_pot = 0.0007411284 + +Inner cycle number 5: +Max det_pot = 0.0006690817 + +Inner cycle number 6: +Max det_pot = 0.0006038573 + +Inner cycle number 7: +Max det_pot = 0.0005448429 + +Inner cycle number 8: +Max det_pot = 0.0004929193 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005705519 +1 0.0006590732 +2 0.0006449887 +3 0.0007139686 +4 0.001012253 +5 0.001160775 +6 0.001402594 +7 0.00195089 +8 0.002281673 +9 0.002718231 +10 0.003631086 +11 0.004209595 +12 0.004885724 +13 0.006123294 +14 0.006793395 +15 0.007479308 +16 0.008761007 +17 0.008997391 +18 0.008991576 +19 0.009561853 +20 0.008083843 +21 0.005772835 +22 0.003865814 +23 -0.002041157 +24 -0.009883421 +25 -0.01790434 +26 -0.0334665 +27 -0.05269094 +28 -0.07322008 +29 -0.1077138 +30 -0.1481222 +31 -0.1917575 +32 -0.2650578 +33 -0.3464803 +34 -0.4343162 +35 -0.6450951 +36 -1.008689 +37 -0.7260228 +38 -0.4433047 +39 -0.3350753 +40 -0.2268458 +41 -0.1213522 +42 -0.08065384 +43 -0.03995543 +44 -0.01401743 +45 -0.004852906 +46 0.004311614 +47 0.004893162 +48 0.004215314 +49 0.003537466 +50 0.0008762425 +51 -0.001046399 +52 -0.00296904 +53 -0.003969377 +54 -0.006355045 +55 -0.008740714 +56 -0.009305984 +57 -0.01273956 +58 -0.01617314 +59 -0.01618102 +Maximum potential change = 0.0005785412 +Maximum charge distribution change = 0.008441396 + +Current early stop count is: 0 + +Starting outer iteration number: 757 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999971 +2 3.996638 +3 0 +4 4.000474 +5 3.996063 +6 0 +7 4.001129 +8 3.995231 +9 0 +10 4.002727 +11 3.994041 +12 0 +13 4.003745 +14 3.992465 +15 0 +16 4.00505 +17 3.990396 +18 0 +19 4.007476 +20 3.987154 +21 0 +22 4.011368 +23 3.981123 +24 0 +25 4.015451 +26 3.968305 +27 0 +28 4.018991 +29 3.936132 +30 0 +31 4.018176 +32 3.81773 +33 0 +34 4.004773 +35 3.01872 +36 0 +37 32.8629 +38 14.28865 +39 28.67465 +40 0 +41 14.10526 +42 28.60097 +43 0 +44 13.8575 +45 28.46378 +46 0 +47 13.78663 +48 28.41808 +49 0 +50 13.8015 +51 28.41854 +52 0 +53 13.81135 +54 28.41884 +55 0 +56 13.82841 +57 28.42913 +58 0 +59 13.83442 +60 28.44589 + +Charge difference profile (A^-1): +1 -0.001122965 +2 0.002160861 +3 0 +4 -0.001617317 +5 0.00272185 +6 0 +7 -0.002280125 +8 0.003568022 +9 0 +10 -0.003870036 +11 0.004744044 +12 0 +13 -0.004896491 +14 0.006333483 +15 0 +16 -0.006192613 +17 0.00838914 +18 0 +19 -0.008628076 +20 0.01164511 +21 0 +22 -0.01251054 +23 0.01766141 +24 0 +25 -0.01660276 +26 0.03049399 +27 0 +28 -0.02013408 +29 0.06265324 +30 0 +31 -0.01932788 +32 0.181069 +33 0 +34 -0.005916313 +35 0.9800647 +36 0 +37 -4.440332 +38 -0.4723444 +39 -0.249258 +40 0 +41 -0.2949091 +42 -0.1784045 +43 0 +44 -0.04119733 +45 -0.03839529 +46 0 +47 0.02371893 +48 0.004487098 +49 0 +50 0.01479851 +51 0.006846469 +52 0 +53 -0.001000261 +54 0.003731263 +55 0 +56 -0.01211107 +57 -0.003740818 +58 0 +59 -0.02406936 +60 -0.02332134 + + +Inner cycle number 1: +Max det_pot = 0.004469039 + +Inner cycle number 2: +Max det_pot = 0.0009067473 + +Inner cycle number 3: +Max det_pot = 0.00081914 + +Inner cycle number 4: +Max det_pot = 0.0007397492 + +Inner cycle number 5: +Max det_pot = 0.0006678326 + +Inner cycle number 6: +Max det_pot = 0.0006027269 + +Inner cycle number 7: +Max det_pot = 0.0005438204 + +Inner cycle number 8: +Max det_pot = 0.000493505 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.000574284 +1 0.0006628379 +2 0.0006487539 +3 0.0007178597 +4 0.001016347 +5 0.001165 +6 0.001407032 +7 0.001955586 +8 0.002286449 +9 0.002723042 +10 0.003635897 +11 0.004213961 +12 0.004889271 +13 0.006125881 +14 0.006793966 +15 0.007476772 +16 0.008755156 +17 0.0089861 +18 0.00897246 +19 0.009534906 +20 0.008045471 +21 0.005718691 +22 0.003796822 +23 -0.002130088 +24 -0.009999112 +25 -0.01804351 +26 -0.0336351 +27 -0.05289822 +28 -0.07345835 +29 -0.1079883 +30 -0.1484436 +31 -0.1921112 +32 -0.2654468 +33 -0.3469144 +34 -0.4347732 +35 -0.6455751 +36 -1.009208 +37 -0.7264548 +38 -0.4437535 +39 -0.3354411 +40 -0.2271286 +41 -0.1215578 +42 -0.08080508 +43 -0.04005239 +44 -0.01406726 +45 -0.00488374 +46 0.00429978 +47 0.004892751 +48 0.004218101 +49 0.003543451 +50 0.000880783 +51 -0.001042781 +52 -0.002966345 +53 -0.003970335 +54 -0.006357598 +55 -0.008744861 +56 -0.009313196 +57 -0.01274766 +58 -0.01618212 +59 -0.01619159 +Maximum potential change = 0.0005774654 +Maximum charge distribution change = 0.002376496 + +Current early stop count is: 0 + +Starting outer iteration number: 758 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999974 +2 3.996637 +3 0 +4 4.000477 +5 3.996063 +6 0 +7 4.001132 +8 3.995231 +9 0 +10 4.002731 +11 3.994042 +12 0 +13 4.003751 +14 3.992468 +15 0 +16 4.005057 +17 3.9904 +18 0 +19 4.007486 +20 3.987158 +21 0 +22 4.011377 +23 3.981127 +24 0 +25 4.015459 +26 3.968304 +27 0 +28 4.018993 +29 3.936119 +30 0 +31 4.018169 +32 3.81769 +33 0 +34 4.004756 +35 3.018641 +36 0 +37 32.86115 +38 14.28721 +39 28.67421 +40 0 +41 14.10508 +42 28.60098 +43 0 +44 13.85755 +45 28.46384 +46 0 +47 13.78664 +48 28.4181 +49 0 +50 13.80149 +51 28.41854 +52 0 +53 13.81133 +54 28.41883 +55 0 +56 13.8284 +57 28.42912 +58 0 +59 13.8344 +60 28.44588 + +Charge difference profile (A^-1): +1 -0.001125421 +2 0.002161265 +3 0 +4 -0.001620086 +5 0.002722015 +6 0 +7 -0.002283459 +8 0.003567636 +9 0 +10 -0.003874244 +11 0.004742638 +12 0 +13 -0.004902182 +14 0.006330911 +15 0 +16 -0.006200151 +17 0.008385339 +18 0 +19 -0.008637238 +20 0.01164049 +21 0 +22 -0.01252006 +23 0.01765756 +24 0 +25 -0.01661017 +26 0.03049484 +27 0 +28 -0.0201358 +29 0.06266558 +30 0 +31 -0.01932044 +32 0.1811081 +33 0 +34 -0.005898979 +35 0.9801438 +36 0 +37 -4.438582 +38 -0.4709074 +39 -0.2488186 +40 0 +41 -0.2947312 +42 -0.178405 +43 0 +44 -0.04124556 +45 -0.03844703 +46 0 +47 0.02370385 +48 0.004467131 +49 0 +50 0.0148106 +51 0.006848224 +52 0 +53 -0.0009834016 +54 0.003737284 +55 0 +56 -0.01209767 +57 -0.003734318 +58 0 +59 -0.02405739 +60 -0.02331421 + + +Inner cycle number 1: +Max det_pot = 0.004455998 + +Inner cycle number 2: +Max det_pot = 0.0009051721 + +Inner cycle number 3: +Max det_pot = 0.0008177116 + +Inner cycle number 4: +Max det_pot = 0.0007384548 + +Inner cycle number 5: +Max det_pot = 0.0006666606 + +Inner cycle number 6: +Max det_pot = 0.0006016661 + +Inner cycle number 7: +Max det_pot = 0.000542861 + +Inner cycle number 8: +Max det_pot = 0.0004939824 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005780069 +1 0.0006666027 +2 0.000652523 +3 0.000721741 +4 0.00102044 +5 0.001169227 +6 0.001411455 +7 0.001960275 +8 0.00229122 +9 0.002727828 +10 0.003640688 +11 0.004218308 +12 0.004892776 +13 0.006128425 +14 0.006794487 +15 0.007474174 +16 0.008749226 +17 0.008974707 +18 0.008953274 +19 0.009507832 +20 0.008006922 +21 0.005664507 +22 0.00372766 +23 -0.002219284 +24 -0.01011473 +25 -0.01818287 +26 -0.03380403 +27 -0.05310517 +28 -0.07369673 +29 -0.1082631 +30 -0.1487642 +31 -0.1924648 +32 -0.2658361 +33 -0.3473473 +34 -0.4352298 +35 -0.6460545 +36 -1.009727 +37 -0.7268859 +38 -0.444202 +39 -0.3358066 +40 -0.2274113 +41 -0.1217633 +42 -0.08095638 +43 -0.04014942 +44 -0.01411717 +45 -0.004914636 +46 0.004287901 +47 0.004892314 +48 0.004220871 +49 0.003549428 +50 0.0008853252 +51 -0.00103916 +52 -0.002963646 +53 -0.003971286 +54 -0.006360144 +55 -0.008749002 +56 -0.0093204 +57 -0.01275575 +58 -0.0161911 +59 -0.01620216 +Maximum potential change = 0.0005764558 +Maximum charge distribution change = 0.001944984 + +Current early stop count is: 0 + +Starting outer iteration number: 759 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999976 +2 3.996637 +3 0 +4 4.00048 +5 3.996063 +6 0 +7 4.001135 +8 3.995231 +9 0 +10 4.002736 +11 3.994044 +12 0 +13 4.003756 +14 3.99247 +15 0 +16 4.005065 +17 3.990403 +18 0 +19 4.007495 +20 3.987163 +21 0 +22 4.011387 +23 3.981131 +24 0 +25 4.015466 +26 3.968303 +27 0 +28 4.018995 +29 3.936107 +30 0 +31 4.018162 +32 3.817651 +33 0 +34 4.004739 +35 3.018562 +36 0 +37 32.85944 +38 14.28587 +39 28.67378 +40 0 +41 14.10492 +42 28.60098 +43 0 +44 13.85759 +45 28.46389 +46 0 +47 13.78666 +48 28.41812 +49 0 +50 13.80148 +51 28.41854 +52 0 +53 13.81131 +54 28.41883 +55 0 +56 13.82839 +57 28.42912 +58 0 +59 13.83439 +60 28.44588 + +Charge difference profile (A^-1): +1 -0.001127866 +2 0.002161706 +3 0 +4 -0.001622841 +5 0.002722218 +6 0 +7 -0.002286779 +8 0.00356729 +9 0 +10 -0.003878437 +11 0.004741271 +12 0 +13 -0.00490786 +14 0.006328387 +15 0 +16 -0.00620768 +17 0.008381608 +18 0 +19 -0.008646409 +20 0.01163598 +21 0 +22 -0.01252962 +23 0.01765389 +24 0 +25 -0.01661771 +26 0.03049595 +27 0 +28 -0.02013775 +29 0.06267829 +30 0 +31 -0.01931338 +32 0.1811477 +33 0 +34 -0.005882084 +35 0.9802233 +36 0 +37 -4.436873 +38 -0.4695712 +39 -0.2483948 +40 0 +41 -0.2945686 +42 -0.1784071 +43 0 +44 -0.0412936 +45 -0.03849875 +46 0 +47 0.02368861 +48 0.004447138 +49 0 +50 0.01482267 +51 0.006849963 +52 0 +53 -0.000966552 +54 0.003743298 +55 0 +56 -0.01208426 +57 -0.003727819 +58 0 +59 -0.02404542 +60 -0.02330708 + + +Inner cycle number 1: +Max det_pot = 0.004444097 + +Inner cycle number 2: +Max det_pot = 0.0009036262 + +Inner cycle number 3: +Max det_pot = 0.0008163099 + +Inner cycle number 4: +Max det_pot = 0.0007371847 + +Inner cycle number 5: +Max det_pot = 0.0006655104 + +Inner cycle number 6: +Max det_pot = 0.0006006252 + +Inner cycle number 7: +Max det_pot = 0.0005419194 + +Inner cycle number 8: +Max det_pot = 0.0004943647 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005817217 +1 0.0006703674 +2 0.0006562953 +3 0.0007256135 +4 0.001024531 +5 0.001173455 +6 0.001415864 +7 0.001964956 +8 0.002295986 +9 0.00273259 +10 0.003645461 +11 0.004222635 +12 0.00489624 +13 0.006130928 +14 0.006794958 +15 0.007471514 +16 0.008743216 +17 0.008963214 +18 0.008934014 +19 0.00948063 +20 0.0079682 +21 0.005610271 +22 0.003658328 +23 -0.002308732 +24 -0.0102303 +25 -0.0183224 +26 -0.03397328 +27 -0.05331186 +28 -0.07393522 +29 -0.1085383 +30 -0.1490841 +31 -0.1928184 +32 -0.2662256 +33 -0.3477791 +34 -0.4356858 +35 -0.6465332 +36 -1.010245 +37 -0.7273163 +38 -0.4446501 +39 -0.336172 +40 -0.2276939 +41 -0.121969 +42 -0.08110774 +43 -0.04024653 +44 -0.01416716 +45 -0.004945592 +46 0.004275977 +47 0.004891853 +48 0.004223626 +49 0.003555399 +50 0.0008898693 +51 -0.001035536 +52 -0.002960942 +53 -0.00397223 +54 -0.006362684 +55 -0.008753137 +56 -0.009327598 +57 -0.01276383 +58 -0.01620006 +59 -0.01621271 +Maximum potential change = 0.0005754651 +Maximum charge distribution change = 0.001898305 + +Current early stop count is: 0 + +Starting outer iteration number: 760 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999979 +2 3.996636 +3 0 +4 4.000483 +5 3.996062 +6 0 +7 4.001138 +8 3.995232 +9 0 +10 4.00274 +11 3.994045 +12 0 +13 4.003762 +14 3.992473 +15 0 +16 4.005072 +17 3.990407 +18 0 +19 4.007504 +20 3.987167 +21 0 +22 4.011396 +23 3.981135 +24 0 +25 4.015474 +26 3.968301 +27 0 +28 4.018997 +29 3.936094 +30 0 +31 4.018155 +32 3.817611 +33 0 +34 4.004723 +35 3.018482 +36 0 +37 32.8581 +38 14.28456 +39 28.67339 +40 0 +41 14.10476 +42 28.60098 +43 0 +44 13.85764 +45 28.46394 +46 0 +47 13.78667 +48 28.41814 +49 0 +50 13.80147 +51 28.41854 +52 0 +53 13.8113 +54 28.41882 +55 0 +56 13.82837 +57 28.42911 +58 0 +59 13.83438 +60 28.44587 + +Charge difference profile (A^-1): +1 -0.001130306 +2 0.002162181 +3 0 +4 -0.00162559 +5 0.002722461 +6 0 +7 -0.002290092 +8 0.003566985 +9 0 +10 -0.003882623 +11 0.004739944 +12 0 +13 -0.004913531 +14 0.006325911 +15 0 +16 -0.006215207 +17 0.008377948 +18 0 +19 -0.008655592 +20 0.01163157 +21 0 +22 -0.01253923 +23 0.01765037 +24 0 +25 -0.01662535 +26 0.0304973 +27 0 +28 -0.02013991 +29 0.06269134 +30 0 +31 -0.01930665 +32 0.1811876 +33 0 +34 -0.005865574 +35 0.9803029 +36 0 +37 -4.435533 +38 -0.4682578 +39 -0.2480041 +40 0 +41 -0.2944091 +42 -0.1784128 +43 0 +44 -0.04134151 +45 -0.03855083 +46 0 +47 0.02367338 +48 0.004427085 +49 0 +50 0.0148348 +51 0.006851692 +52 0 +53 -0.0009496113 +54 0.00374932 +55 0 +56 -0.01207074 +57 -0.003721305 +58 0 +59 -0.02403335 +60 -0.02329995 + + +Inner cycle number 1: +Max det_pot = 0.004433189 + +Inner cycle number 2: +Max det_pot = 0.0009023265 + +Inner cycle number 3: +Max det_pot = 0.0008151314 + +Inner cycle number 4: +Max det_pot = 0.0007361168 + +Inner cycle number 5: +Max det_pot = 0.0006645434 + +Inner cycle number 6: +Max det_pot = 0.00059975 + +Inner cycle number 7: +Max det_pot = 0.0005411278 + +Inner cycle number 8: +Max det_pot = 0.0004946633 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.000585429 +1 0.0006741321 +2 0.0006600705 +3 0.0007294781 +4 0.00102862 +5 0.001177683 +6 0.001420261 +7 0.00196963 +8 0.002300746 +9 0.00273733 +10 0.003650215 +11 0.004226942 +12 0.004899665 +13 0.006133389 +14 0.006795379 +15 0.007468793 +16 0.008737127 +17 0.008951621 +18 0.008914676 +19 0.009453303 +20 0.007929312 +21 0.005555973 +22 0.003588829 +23 -0.002398419 +24 -0.01034584 +25 -0.01846211 +26 -0.03414281 +27 -0.05351833 +28 -0.07417381 +29 -0.1088137 +30 -0.1494035 +31 -0.1931719 +32 -0.2666152 +33 -0.3482098 +34 -0.4361414 +35 -0.6470113 +36 -1.010762 +37 -0.7277459 +38 -0.4450978 +39 -0.336537 +40 -0.2279763 +41 -0.1221746 +42 -0.08125916 +43 -0.04034371 +44 -0.01421723 +45 -0.00497661 +46 0.00426401 +47 0.004891367 +48 0.004226365 +49 0.003561362 +50 0.000894415 +51 -0.001031909 +52 -0.002958232 +53 -0.003973168 +54 -0.006365216 +55 -0.008757264 +56 -0.009334788 +57 -0.0127719 +58 -0.01620902 +59 -0.01622325 +Maximum potential change = 0.0005746321 +Maximum charge distribution change = 0.001489435 + +Current early stop count is: 0 + +Starting outer iteration number: 761 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999981 +2 3.996636 +3 0 +4 4.000485 +5 3.996062 +6 0 +7 4.001142 +8 3.995232 +9 0 +10 4.002744 +11 3.994046 +12 0 +13 4.003768 +14 3.992475 +15 0 +16 4.00508 +17 3.990411 +18 0 +19 4.007513 +20 3.987171 +21 0 +22 4.011406 +23 3.981138 +24 0 +25 4.015481 +26 3.9683 +27 0 +28 4.018999 +29 3.93608 +30 0 +31 4.018149 +32 3.817571 +33 0 +34 4.004707 +35 3.018402 +36 0 +37 32.85631 +38 14.28325 +39 28.67297 +40 0 +41 14.1046 +42 28.60098 +43 0 +44 13.85769 +45 28.46399 +46 0 +47 13.78669 +48 28.41816 +49 0 +50 13.80145 +51 28.41854 +52 0 +53 13.81128 +54 28.41881 +55 0 +56 13.82836 +57 28.4291 +58 0 +59 13.83437 +60 28.44586 + +Charge difference profile (A^-1): +1 -0.001132738 +2 0.002162695 +3 0 +4 -0.001628329 +5 0.002722747 +6 0 +7 -0.002293393 +8 0.003566727 +9 0 +10 -0.003886798 +11 0.004738662 +12 0 +13 -0.004919189 +14 0.006323489 +15 0 +16 -0.006222725 +17 0.008374363 +18 0 +19 -0.008664776 +20 0.01162728 +21 0 +22 -0.01254886 +23 0.01764702 +24 0 +25 -0.01663308 +26 0.03049888 +27 0 +28 -0.02014224 +29 0.0627047 +30 0 +31 -0.01930019 +32 0.1812279 +33 0 +34 -0.00584938 +35 0.9803827 +36 0 +37 -4.433743 +38 -0.4669514 +39 -0.2475768 +40 0 +41 -0.2942501 +42 -0.1784138 +43 0 +44 -0.04138937 +45 -0.03860234 +46 0 +47 0.02365777 +48 0.004407016 +49 0 +50 0.01484646 +51 0.006853348 +52 0 +53 -0.0009331798 +54 0.003755264 +55 0 +56 -0.01205772 +57 -0.003714869 +58 0 +59 -0.02402177 +60 -0.0232929 + + +Inner cycle number 1: +Max det_pot = 0.004423136 + +Inner cycle number 2: +Max det_pot = 0.0009007282 + +Inner cycle number 3: +Max det_pot = 0.0008136821 + +Inner cycle number 4: +Max det_pot = 0.0007348036 + +Inner cycle number 5: +Max det_pot = 0.0006633542 + +Inner cycle number 6: +Max det_pot = 0.0005986738 + +Inner cycle number 7: +Max det_pot = 0.0005401544 + +Inner cycle number 8: +Max det_pot = 0.0004948882 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005891297 +1 0.0006778967 +2 0.000663848 +3 0.0007333355 +4 0.001032706 +5 0.001181911 +6 0.001424645 +7 0.001974298 +8 0.0023055 +9 0.002742047 +10 0.003654949 +11 0.004231227 +12 0.004903051 +13 0.006135807 +14 0.00679575 +15 0.00746601 +16 0.00873096 +17 0.00893993 +18 0.008895257 +19 0.009425849 +20 0.007890262 +21 0.005501602 +22 0.003519164 +23 -0.002488334 +24 -0.01046138 +25 -0.01860198 +26 -0.03431262 +27 -0.05372462 +28 -0.0744125 +29 -0.1090894 +30 -0.1497225 +31 -0.1935253 +32 -0.2670049 +33 -0.3486397 +34 -0.4365964 +35 -0.6474888 +36 -1.011278 +37 -0.7281748 +38 -0.4455451 +39 -0.3369018 +40 -0.2282586 +41 -0.1223803 +42 -0.08141064 +43 -0.04044096 +44 -0.01426737 +45 -0.005007688 +46 0.004251998 +47 0.004890855 +48 0.004229087 +49 0.003567318 +50 0.0008989625 +51 -0.001028278 +52 -0.002955519 +53 -0.0039741 +54 -0.006367742 +55 -0.008761385 +56 -0.009341971 +57 -0.01277997 +58 -0.01621797 +59 -0.01623378 +Maximum potential change = 0.0005736079 +Maximum charge distribution change = 0.001988381 + +Current early stop count is: 0 + +Starting outer iteration number: 762 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999984 +2 3.996635 +3 0 +4 4.000488 +5 3.996062 +6 0 +7 4.001145 +8 3.995232 +9 0 +10 4.002748 +11 3.994047 +12 0 +13 4.003773 +14 3.992478 +15 0 +16 4.005087 +17 3.990414 +18 0 +19 4.007522 +20 3.987176 +21 0 +22 4.011416 +23 3.981141 +24 0 +25 4.015489 +26 3.968298 +27 0 +28 4.019002 +29 3.936067 +30 0 +31 4.018142 +32 3.81753 +33 0 +34 4.004691 +35 3.018322 +36 0 +37 32.85428 +38 14.28195 +39 28.67252 +40 0 +41 14.10444 +42 28.60098 +43 0 +44 13.85774 +45 28.46404 +46 0 +47 13.78671 +48 28.41818 +49 0 +50 13.80144 +51 28.41853 +52 0 +53 13.81126 +54 28.41881 +55 0 +56 13.82835 +57 28.4291 +58 0 +59 13.83436 +60 28.44586 + +Charge difference profile (A^-1): +1 -0.001135172 +2 0.002163237 +3 0 +4 -0.001631069 +5 0.002723068 +6 0 +7 -0.002296695 +8 0.003566506 +9 0 +10 -0.003890971 +11 0.004737415 +12 0 +13 -0.004924847 +14 0.00632111 +15 0 +16 -0.006230243 +17 0.008370841 +18 0 +19 -0.00867397 +20 0.01162308 +21 0 +22 -0.01255853 +23 0.01764379 +24 0 +25 -0.01664088 +26 0.03050067 +27 0 +28 -0.02014472 +29 0.06271836 +30 0 +31 -0.01929397 +32 0.1812686 +33 0 +34 -0.005833467 +35 0.9804627 +36 0 +37 -4.431707 +38 -0.4656529 +39 -0.2471297 +40 0 +41 -0.2940915 +42 -0.1784122 +43 0 +44 -0.04143676 +45 -0.03865344 +46 0 +47 0.0236425 +48 0.004387033 +49 0 +50 0.01485849 +51 0.006855052 +52 0 +53 -0.0009163239 +54 0.003761265 +55 0 +56 -0.01204428 +57 -0.003708368 +58 0 +59 -0.02400977 +60 -0.02328578 + + +Inner cycle number 1: +Max det_pot = 0.004413823 + +Inner cycle number 2: +Max det_pot = 0.0008989669 + +Inner cycle number 3: +Max det_pot = 0.0008120851 + +Inner cycle number 4: +Max det_pot = 0.0007333565 + +Inner cycle number 5: +Max det_pot = 0.0006620438 + +Inner cycle number 6: +Max det_pot = 0.000597488 + +Inner cycle number 7: +Max det_pot = 0.0005390818 + +Inner cycle number 8: +Max det_pot = 0.0004950482 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005928244 +1 0.0006816612 +2 0.0006676275 +3 0.0007371865 +4 0.001036791 +5 0.001186139 +6 0.001429018 +7 0.001978958 +8 0.002310247 +9 0.002746744 +10 0.003659665 +11 0.00423549 +12 0.004906398 +13 0.006138184 +14 0.00679607 +15 0.007463164 +16 0.008724713 +17 0.008928142 +18 0.008875753 +19 0.009398271 +20 0.007851054 +21 0.00544715 +22 0.003449335 +23 -0.002578468 +24 -0.01057694 +25 -0.01874202 +26 -0.03448267 +27 -0.05393075 +28 -0.07465128 +29 -0.1093652 +30 -0.1500409 +31 -0.1938786 +32 -0.2673948 +33 -0.3490687 +34 -0.4370509 +35 -0.6479656 +36 -1.011793 +37 -0.7286029 +38 -0.445992 +39 -0.3372664 +40 -0.2285408 +41 -0.1225861 +42 -0.08156218 +43 -0.04053829 +44 -0.01431759 +45 -0.005038827 +46 0.004239941 +47 0.004890319 +48 0.004231793 +49 0.003573267 +50 0.0009035116 +51 -0.001024644 +52 -0.0029528 +53 -0.003975024 +54 -0.006370262 +55 -0.008765499 +56 -0.009349147 +57 -0.01278803 +58 -0.01622691 +59 -0.01624431 +Maximum potential change = 0.0005724793 +Maximum charge distribution change = 0.002262227 + +Current early stop count is: 0 + +Starting outer iteration number: 763 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999986 +2 3.996635 +3 0 +4 4.000491 +5 3.996061 +6 0 +7 4.001148 +8 3.995232 +9 0 +10 4.002752 +11 3.994049 +12 0 +13 4.003779 +14 3.99248 +15 0 +16 4.005095 +17 3.990417 +18 0 +19 4.007532 +20 3.98718 +21 0 +22 4.011425 +23 3.981144 +24 0 +25 4.015497 +26 3.968296 +27 0 +28 4.019004 +29 3.936053 +30 0 +31 4.018136 +32 3.817489 +33 0 +34 4.004675 +35 3.018242 +36 0 +37 32.85249 +38 14.28067 +39 28.67209 +40 0 +41 14.10428 +42 28.60098 +43 0 +44 13.85779 +45 28.46409 +46 0 +47 13.78672 +48 28.4182 +49 0 +50 13.80143 +51 28.41853 +52 0 +53 13.81125 +54 28.4188 +55 0 +56 13.82833 +57 28.42909 +58 0 +59 13.83435 +60 28.44585 + +Charge difference profile (A^-1): +1 -0.001137606 +2 0.00216381 +3 0 +4 -0.001633808 +5 0.002723424 +6 0 +7 -0.002299996 +8 0.003566323 +9 0 +10 -0.003895143 +11 0.004736204 +12 0 +13 -0.004930502 +14 0.006318775 +15 0 +16 -0.006237761 +17 0.008367383 +18 0 +19 -0.00868317 +20 0.01161897 +21 0 +22 -0.01256823 +23 0.0176407 +24 0 +25 -0.01664875 +26 0.03050265 +27 0 +28 -0.02014733 +29 0.06273226 +30 0 +31 -0.01928797 +32 0.1813095 +33 0 +34 -0.005817802 +35 0.9805427 +36 0 +37 -4.429921 +38 -0.4643673 +39 -0.2467046 +40 0 +41 -0.2939346 +42 -0.1784129 +43 0 +44 -0.04148405 +45 -0.03870478 +46 0 +47 0.02362715 +48 0.004366988 +49 0 +50 0.01487046 +51 0.006856729 +52 0 +53 -0.0008995312 +54 0.00376725 +55 0 +56 -0.01203089 +57 -0.003701876 +58 0 +59 -0.02399782 +60 -0.02327868 + + +Inner cycle number 1: +Max det_pot = 0.004405156 + +Inner cycle number 2: +Max det_pot = 0.0008973736 + +Inner cycle number 3: +Max det_pot = 0.0008106404 + +Inner cycle number 4: +Max det_pot = 0.0007320475 + +Inner cycle number 5: +Max det_pot = 0.0006608585 + +Inner cycle number 6: +Max det_pot = 0.0005964153 + +Inner cycle number 7: +Max det_pot = 0.0005381116 + +Inner cycle number 8: +Max det_pot = 0.0004951509 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0005965136 +1 0.0006854256 +2 0.0006714086 +3 0.0007410317 +4 0.001040874 +5 0.001190365 +6 0.001433381 +7 0.001983611 +8 0.002314986 +9 0.00275142 +10 0.003664362 +11 0.004239731 +12 0.004909708 +13 0.006140519 +14 0.00679634 +15 0.007460256 +16 0.008718388 +17 0.008916259 +18 0.008856163 +19 0.009370568 +20 0.007811692 +21 0.005392609 +22 0.003379342 +23 -0.002668811 +24 -0.01069254 +25 -0.01888222 +26 -0.03465296 +27 -0.05413676 +28 -0.07489015 +29 -0.1096413 +30 -0.150359 +31 -0.1942319 +32 -0.2677846 +33 -0.3494968 +34 -0.4375049 +35 -0.6484416 +36 -1.012308 +37 -0.7290303 +38 -0.4464385 +39 -0.3376307 +40 -0.2288229 +41 -0.1227919 +42 -0.08171377 +43 -0.04063569 +44 -0.01436789 +45 -0.005070027 +46 0.00422784 +47 0.004889757 +48 0.004234483 +49 0.003579209 +50 0.0009080624 +51 -0.001021007 +52 -0.002950076 +53 -0.003975942 +54 -0.006372774 +55 -0.008769607 +56 -0.009356316 +57 -0.01279608 +58 -0.01623585 +59 -0.01625482 +Maximum potential change = 0.0005714583 +Maximum charge distribution change = 0.001984905 + +Current early stop count is: 0 + +Starting outer iteration number: 764 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999988 +2 3.996634 +3 0 +4 4.000494 +5 3.996061 +6 0 +7 4.001152 +8 3.995232 +9 0 +10 4.002756 +11 3.99405 +12 0 +13 4.003785 +14 3.992482 +15 0 +16 4.005102 +17 3.990421 +18 0 +19 4.007541 +20 3.987184 +21 0 +22 4.011435 +23 3.981147 +24 0 +25 4.015505 +26 3.968294 +27 0 +28 4.019007 +29 3.936038 +30 0 +31 4.018131 +32 3.817448 +33 0 +34 4.004659 +35 3.018162 +36 0 +37 32.85075 +38 14.27941 +39 28.67168 +40 0 +41 14.10413 +42 28.60098 +43 0 +44 13.85783 +45 28.46414 +46 0 +47 13.78674 +48 28.41822 +49 0 +50 13.80142 +51 28.41853 +52 0 +53 13.81123 +54 28.4188 +55 0 +56 13.82832 +57 28.42908 +58 0 +59 13.83433 +60 28.44584 + +Charge difference profile (A^-1): +1 -0.001140044 +2 0.002164407 +3 0 +4 -0.001636551 +5 0.002723809 +6 0 +7 -0.002303299 +8 0.003566173 +9 0 +10 -0.003899316 +11 0.004735024 +12 0 +13 -0.004936159 +14 0.006316477 +15 0 +16 -0.006245281 +17 0.00836398 +18 0 +19 -0.008692378 +20 0.01161494 +21 0 +22 -0.01257795 +23 0.01763773 +24 0 +25 -0.01665668 +26 0.03050479 +27 0 +28 -0.02015005 +29 0.06274641 +30 0 +31 -0.01928214 +32 0.1813507 +33 0 +34 -0.005802347 +35 0.9806228 +36 0 +37 -4.428182 +38 -0.4631071 +39 -0.2462864 +40 0 +41 -0.2937811 +42 -0.1784142 +43 0 +44 -0.0415312 +45 -0.03875611 +46 0 +47 0.02361173 +48 0.004346915 +49 0 +50 0.01488238 +51 0.006858387 +52 0 +53 -0.0008827724 +54 0.003773225 +55 0 +56 -0.01201752 +57 -0.003695388 +58 0 +59 -0.0239859 +60 -0.02327159 + + +Inner cycle number 1: +Max det_pot = 0.004397046 + +Inner cycle number 2: +Max det_pot = 0.0008958134 + +Inner cycle number 3: +Max det_pot = 0.0008092258 + +Inner cycle number 4: +Max det_pot = 0.0007307657 + +Inner cycle number 5: +Max det_pot = 0.0006596978 + +Inner cycle number 6: +Max det_pot = 0.0005953649 + +Inner cycle number 7: +Max det_pot = 0.0005371615 + +Inner cycle number 8: +Max det_pot = 0.0004952031 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006001979 +1 0.00068919 +2 0.000675191 +3 0.0007448715 +4 0.001044955 +5 0.00119459 +6 0.001437734 +7 0.001988257 +8 0.002319718 +9 0.002756077 +10 0.003669039 +11 0.00424395 +12 0.004912981 +13 0.006142812 +14 0.006796558 +15 0.007457285 +16 0.008711985 +17 0.00890428 +18 0.008836484 +19 0.00934274 +20 0.007772179 +21 0.005337974 +22 0.003309187 +23 -0.002759358 +24 -0.01080818 +25 -0.01902259 +26 -0.03482347 +27 -0.05434268 +28 -0.07512911 +29 -0.1099175 +30 -0.1506767 +31 -0.194585 +32 -0.2681744 +33 -0.3499243 +34 -0.4379582 +35 -0.648917 +36 -1.012821 +37 -0.7294569 +38 -0.4468846 +39 -0.3379948 +40 -0.2291049 +41 -0.1229977 +42 -0.08186542 +43 -0.04073315 +44 -0.01441827 +45 -0.005101287 +46 0.004215695 +47 0.004889171 +48 0.004237157 +49 0.003585143 +50 0.0009126149 +51 -0.001017366 +52 -0.002947347 +53 -0.003976853 +54 -0.00637528 +55 -0.008773707 +56 -0.009363478 +57 -0.01280413 +58 -0.01624477 +59 -0.01626532 +Maximum potential change = 0.0005704586 +Maximum charge distribution change = 0.001931764 + +Current early stop count is: 0 + +Starting outer iteration number: 765 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999991 +2 3.996634 +3 0 +4 4.000496 +5 3.996061 +6 0 +7 4.001155 +8 3.995233 +9 0 +10 4.002761 +11 3.994051 +12 0 +13 4.00379 +14 3.992484 +15 0 +16 4.00511 +17 3.990424 +18 0 +19 4.00755 +20 3.987188 +21 0 +22 4.011445 +23 3.98115 +24 0 +25 4.015513 +26 3.968292 +27 0 +28 4.01901 +29 3.936024 +30 0 +31 4.018125 +32 3.817406 +33 0 +34 4.004644 +35 3.018082 +36 0 +37 32.84904 +38 14.27822 +39 28.67127 +40 0 +41 14.10399 +42 28.60099 +43 0 +44 13.85788 +45 28.4642 +46 0 +47 13.78675 +48 28.41824 +49 0 +50 13.80141 +51 28.41853 +52 0 +53 13.81121 +54 28.41879 +55 0 +56 13.82831 +57 28.42908 +58 0 +59 13.83432 +60 28.44583 + +Charge difference profile (A^-1): +1 -0.001142498 +2 0.00216502 +3 0 +4 -0.001639308 +5 0.002724216 +6 0 +7 -0.002306616 +8 0.003566047 +9 0 +10 -0.003903503 +11 0.004733866 +12 0 +13 -0.004941828 +14 0.006314209 +15 0 +16 -0.006252812 +17 0.008360623 +18 0 +19 -0.008701602 +20 0.01161098 +21 0 +22 -0.0125877 +23 0.01763485 +24 0 +25 -0.01666467 +26 0.03050709 +27 0 +28 -0.02015288 +29 0.06276075 +30 0 +31 -0.01927648 +32 0.1813921 +33 0 +34 -0.005787084 +35 0.9807029 +36 0 +37 -4.426466 +38 -0.461918 +39 -0.2458785 +40 0 +41 -0.2936383 +42 -0.1784164 +43 0 +44 -0.04157821 +45 -0.03880739 +46 0 +47 0.0235962 +48 0.004326819 +49 0 +50 0.01489426 +51 0.006860027 +52 0 +53 -0.0008660371 +54 0.003779193 +55 0 +56 -0.01200416 +57 -0.003688903 +58 0 +59 -0.02397399 +60 -0.0232645 + + +Inner cycle number 1: +Max det_pot = 0.004389422 + +Inner cycle number 2: +Max det_pot = 0.0008942695 + +Inner cycle number 3: +Max det_pot = 0.0008078259 + +Inner cycle number 4: +Max det_pot = 0.0007294973 + +Inner cycle number 5: +Max det_pot = 0.0006585493 + +Inner cycle number 6: +Max det_pot = 0.0005943256 + +Inner cycle number 7: +Max det_pot = 0.0005362215 + +Inner cycle number 8: +Max det_pot = 0.0004952106 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006038777 +1 0.0006929541 +2 0.0006789745 +3 0.0007487064 +4 0.001049034 +5 0.001198814 +6 0.001442077 +7 0.001992895 +8 0.002324441 +9 0.002760714 +10 0.003673698 +11 0.004248145 +12 0.004916217 +13 0.006145062 +14 0.006796726 +15 0.007454251 +16 0.008705504 +17 0.008892207 +18 0.008816714 +19 0.00931479 +20 0.007732517 +21 0.005283237 +22 0.00323887 +23 -0.002850101 +24 -0.01092388 +25 -0.01916312 +26 -0.03499418 +27 -0.05454853 +28 -0.07536815 +29 -0.1101939 +30 -0.1509941 +31 -0.194938 +32 -0.2685642 +33 -0.350351 +34 -0.438411 +35 -0.6493916 +36 -1.013333 +37 -0.729883 +38 -0.4473304 +39 -0.3383586 +40 -0.2293867 +41 -0.1232036 +42 -0.08201712 +43 -0.04083069 +44 -0.01446872 +45 -0.005132609 +46 0.004203505 +47 0.004888559 +48 0.004239815 +49 0.003591071 +50 0.000917169 +51 -0.001013722 +52 -0.002944613 +53 -0.003977758 +54 -0.00637778 +55 -0.008777801 +56 -0.009370632 +57 -0.01281216 +58 -0.01625369 +59 -0.01627582 +Maximum potential change = 0.0005694693 +Maximum charge distribution change = 0.001907231 + +Current early stop count is: 0 + +Starting outer iteration number: 766 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999993 +2 3.996633 +3 0 +4 4.000499 +5 3.99606 +6 0 +7 4.001158 +8 3.995233 +9 0 +10 4.002765 +11 3.994052 +12 0 +13 4.003796 +14 3.992487 +15 0 +16 4.005118 +17 3.990428 +18 0 +19 4.007559 +20 3.987192 +21 0 +22 4.011455 +23 3.981153 +24 0 +25 4.015521 +26 3.968289 +27 0 +28 4.019013 +29 3.93601 +30 0 +31 4.018119 +32 3.817365 +33 0 +34 4.004629 +35 3.018002 +36 0 +37 32.84738 +38 14.27735 +39 28.6709 +40 0 +41 14.10389 +42 28.60099 +43 0 +44 13.85793 +45 28.46425 +46 0 +47 13.78677 +48 28.41826 +49 0 +50 13.8014 +51 28.41853 +52 0 +53 13.8112 +54 28.41878 +55 0 +56 13.82829 +57 28.42907 +58 0 +59 13.83431 +60 28.44583 + +Charge difference profile (A^-1): +1 -0.001145004 +2 0.00216562 +3 0 +4 -0.001642116 +5 0.002724618 +6 0 +7 -0.002309982 +8 0.003565922 +9 0 +10 -0.003907738 +11 0.004732704 +12 0 +13 -0.004947544 +14 0.006311945 +15 0 +16 -0.006260391 +17 0.008357291 +18 0 +19 -0.008710875 +20 0.01160707 +21 0 +22 -0.0125975 +23 0.01763205 +24 0 +25 -0.01667274 +26 0.03050951 +27 0 +28 -0.02015582 +29 0.06277527 +30 0 +31 -0.019271 +32 0.1814337 +33 0 +34 -0.005772019 +35 0.980783 +36 0 +37 -4.424815 +38 -0.4610511 +39 -0.2455155 +40 0 +41 -0.2935458 +42 -0.178424 +43 0 +44 -0.04162523 +45 -0.03885869 +46 0 +47 0.02358017 +48 0.004306677 +49 0 +50 0.01490608 +51 0.006861646 +52 0 +53 -0.0008493335 +54 0.003785151 +55 0 +56 -0.01199081 +57 -0.00368242 +58 0 +59 -0.02396209 +60 -0.02325743 + + +Inner cycle number 1: +Max det_pot = 0.00438222 + +Inner cycle number 2: +Max det_pot = 0.0008927722 + +Inner cycle number 3: +Max det_pot = 0.0008064684 + +Inner cycle number 4: +Max det_pot = 0.0007282672 + +Inner cycle number 5: +Max det_pot = 0.0006574355 + +Inner cycle number 6: +Max det_pot = 0.0005933176 + +Inner cycle number 7: +Max det_pot = 0.0005353098 + +Inner cycle number 8: +Max det_pot = 0.0004951786 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.000607553 +1 0.000696718 +2 0.0006827587 +3 0.0007525364 +4 0.001053112 +5 0.001203036 +6 0.001446411 +7 0.001997527 +8 0.002329155 +9 0.002765333 +10 0.003678337 +11 0.004252317 +12 0.004919416 +13 0.006147271 +14 0.006796843 +15 0.007451153 +16 0.008698944 +17 0.00888004 +18 0.008796851 +19 0.009286716 +20 0.007692709 +21 0.005228395 +22 0.003168394 +23 -0.002941035 +24 -0.01103965 +25 -0.0193038 +26 -0.0351651 +27 -0.05475433 +28 -0.07560726 +29 -0.1104703 +30 -0.1513112 +31 -0.195291 +32 -0.268954 +33 -0.350777 +34 -0.4388632 +35 -0.6498656 +36 -1.013845 +37 -0.7303087 +38 -0.4477758 +39 -0.3387222 +40 -0.2296685 +41 -0.1234095 +42 -0.08216889 +43 -0.04092831 +44 -0.01451925 +45 -0.005163991 +46 0.00419127 +47 0.004887922 +48 0.004242456 +49 0.003596991 +50 0.0009217246 +51 -0.001010075 +52 -0.002941875 +53 -0.003978656 +54 -0.006380272 +55 -0.008781889 +56 -0.009377779 +57 -0.01282019 +58 -0.0162626 +59 -0.01628631 +Maximum potential change = 0.0005685099 +Maximum charge distribution change = 0.001834301 + +Current early stop count is: 0 + +Starting outer iteration number: 767 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999996 +2 3.996633 +3 0 +4 4.000502 +5 3.99606 +6 0 +7 4.001162 +8 3.995233 +9 0 +10 4.00277 +11 3.994054 +12 0 +13 4.003802 +14 3.992489 +15 0 +16 4.005126 +17 3.990431 +18 0 +19 4.007569 +20 3.987196 +21 0 +22 4.011465 +23 3.981156 +24 0 +25 4.01553 +26 3.968287 +27 0 +28 4.019016 +29 3.935995 +30 0 +31 4.018114 +32 3.817323 +33 0 +34 4.004615 +35 3.017922 +36 0 +37 32.84693 +38 14.28256 +39 28.67139 +40 0 +41 14.10476 +42 28.60111 +43 0 +44 13.85798 +45 28.4643 +46 0 +47 13.78679 +48 28.41828 +49 0 +50 13.80138 +51 28.41853 +52 0 +53 13.81118 +54 28.41878 +55 0 +56 13.82828 +57 28.42906 +58 0 +59 13.8343 +60 28.44582 + +Charge difference profile (A^-1): +1 -0.001147934 +2 0.002165928 +3 0 +4 -0.001645345 +5 0.002724761 +6 0 +7 -0.002313765 +8 0.003565558 +9 0 +10 -0.003912392 +11 0.004731284 +12 0 +13 -0.004953675 +14 0.006309445 +15 0 +16 -0.006268376 +17 0.008353774 +18 0 +19 -0.008720556 +20 0.01160302 +21 0 +22 -0.01260773 +23 0.01762911 +24 0 +25 -0.01668123 +26 0.03051184 +27 0 +28 -0.02015923 +29 0.0627898 +30 0 +31 -0.019266 +32 0.1814754 +33 0 +34 -0.005757483 +35 0.980863 +36 0 +37 -4.424365 +38 -0.4662562 +39 -0.2459982 +40 0 +41 -0.2944115 +42 -0.1785383 +43 0 +44 -0.04167562 +45 -0.03891134 +46 0 +47 0.023555 +48 0.004285952 +49 0 +50 0.01491718 +51 0.006863158 +52 0 +53 -0.000832956 +54 0.003791079 +55 0 +56 -0.01197747 +57 -0.00367594 +58 0 +59 -0.0239502 +60 -0.02325035 + + +Inner cycle number 1: +Max det_pot = 0.004375419 + +Inner cycle number 2: +Max det_pot = 0.0008921074 + +Inner cycle number 3: +Max det_pot = 0.0008058658 + +Inner cycle number 4: +Max det_pot = 0.0007277214 + +Inner cycle number 5: +Max det_pot = 0.0006569414 + +Inner cycle number 6: +Max det_pot = 0.0005928706 + +Inner cycle number 7: +Max det_pot = 0.0005349056 + +Inner cycle number 8: +Max det_pot = 0.0004951119 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006112217 +1 0.0007004804 +2 0.0006865432 +3 0.0007563595 +4 0.001057186 +5 0.001207255 +6 0.001450734 +7 0.00200215 +8 0.00233386 +9 0.00276993 +10 0.003682956 +11 0.004256464 +12 0.004922576 +13 0.006149437 +14 0.006796908 +15 0.00744799 +16 0.008692305 +17 0.00886778 +18 0.008776892 +19 0.009258518 +20 0.007652756 +21 0.00517344 +22 0.003097757 +23 -0.003032154 +24 -0.0111555 +25 -0.01944465 +26 -0.0353362 +27 -0.0549601 +28 -0.07584645 +29 -0.1107469 +30 -0.151628 +31 -0.1956438 +32 -0.2693436 +33 -0.3512024 +34 -0.4393149 +35 -0.6503392 +36 -1.014356 +37 -0.7307399 +38 -0.4482213 +39 -0.3390863 +40 -0.2299512 +41 -0.1236155 +42 -0.08232074 +43 -0.04102599 +44 -0.01456986 +45 -0.005195439 +46 0.004178981 +47 0.004887259 +48 0.004245081 +49 0.003602903 +50 0.0009262818 +51 -0.001006425 +52 -0.002939132 +53 -0.003979547 +54 -0.006382758 +55 -0.008785969 +56 -0.00938492 +57 -0.01282821 +58 -0.0162715 +59 -0.01629678 +Maximum potential change = 0.0005680841 +Maximum charge distribution change = 0.005783381 + +Current early stop count is: 0 + +Starting outer iteration number: 768 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 3.999997 +2 3.996631 +3 0 +4 4.000504 +5 3.996059 +6 0 +7 4.001164 +8 3.995233 +9 0 +10 4.002772 +11 3.994054 +12 0 +13 4.003806 +14 3.992491 +15 0 +16 4.005132 +17 3.990434 +18 0 +19 4.007577 +20 3.987199 +21 0 +22 4.011473 +23 3.981158 +24 0 +25 4.015536 +26 3.968284 +27 0 +28 4.019018 +29 3.93598 +30 0 +31 4.018108 +32 3.817281 +33 0 +34 4.004599 +35 3.017842 +36 0 +37 32.84473 +38 14.27887 +39 28.67064 +40 0 +41 14.10422 +42 28.60107 +43 0 +44 13.85802 +45 28.46435 +46 0 +47 13.7868 +48 28.4183 +49 0 +50 13.80137 +51 28.41852 +52 0 +53 13.81116 +54 28.41877 +55 0 +56 13.82827 +57 28.42906 +58 0 +59 13.83429 +60 28.44581 + +Charge difference profile (A^-1): +1 -0.001149123 +2 0.002167365 +3 0 +4 -0.001646853 +5 0.00272588 +6 0 +7 -0.002315846 +8 0.00356607 +9 0 +10 -0.003915329 +11 0.004730827 +12 0 +13 -0.004958103 +14 0.006307826 +15 0 +16 -0.006274691 +17 0.008350948 +18 0 +19 -0.008728575 +20 0.01159957 +21 0 +22 -0.01261629 +23 0.0176269 +24 0 +25 -0.01668811 +26 0.03051482 +27 0 +28 -0.02016109 +29 0.06280475 +30 0 +31 -0.01925954 +32 0.1815174 +33 0 +34 -0.005741443 +35 0.9809431 +36 0 +37 -4.42216 +38 -0.4625693 +39 -0.2452488 +40 0 +41 -0.2938761 +42 -0.1784971 +43 0 +44 -0.04172129 +45 -0.03896196 +46 0 +47 0.02354328 +48 0.004266042 +49 0 +50 0.01492938 +51 0.006864805 +52 0 +53 -0.0008160539 +54 0.003797048 +55 0 +56 -0.01196411 +57 -0.003669458 +58 0 +59 -0.02393832 +60 -0.02324329 + + +Inner cycle number 1: +Max det_pot = 0.004368835 + +Inner cycle number 2: +Max det_pot = 0.000890244 + +Inner cycle number 3: +Max det_pot = 0.0008041762 + +Inner cycle number 4: +Max det_pot = 0.0007261905 + +Inner cycle number 5: +Max det_pot = 0.0006555551 + +Inner cycle number 6: +Max det_pot = 0.0005916161 + +Inner cycle number 7: +Max det_pot = 0.0005337709 + +Inner cycle number 8: +Max det_pot = 0.0004950138 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006148951 +1 0.0007042456 +2 0.0006903288 +3 0.0007601866 +4 0.001061261 +5 0.001211473 +6 0.001455056 +7 0.002006769 +8 0.002338557 +9 0.002774518 +10 0.003687559 +11 0.004260589 +12 0.004925708 +13 0.006151563 +14 0.006796923 +15 0.00744477 +16 0.00868559 +17 0.008855427 +18 0.008756845 +19 0.0092302 +20 0.007612662 +21 0.005118379 +22 0.003026964 +23 -0.003123455 +24 -0.01127144 +25 -0.01958564 +26 -0.03550748 +27 -0.05516584 +28 -0.07608572 +29 -0.1110236 +30 -0.1519446 +31 -0.1959965 +32 -0.2697332 +33 -0.3516271 +34 -0.4397659 +35 -0.6508119 +36 -1.014866 +37 -0.7311675 +38 -0.4486662 +39 -0.3394498 +40 -0.2302333 +41 -0.1238215 +42 -0.08247264 +43 -0.04112375 +44 -0.01462054 +45 -0.005226946 +46 0.004166652 +47 0.004886572 +48 0.00424769 +49 0.003608808 +50 0.0009308406 +51 -0.001002772 +52 -0.002936384 +53 -0.003980432 +54 -0.006385238 +55 -0.008790043 +56 -0.009392053 +57 -0.01283622 +58 -0.01628039 +59 -0.01630725 +Maximum potential change = 0.0005668902 +Maximum charge distribution change = 0.004096522 + +Current early stop count is: 0 + +Starting outer iteration number: 769 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4 +2 3.996631 +3 0 +4 4.000507 +5 3.996059 +6 0 +7 4.001168 +8 3.995233 +9 0 +10 4.002777 +11 3.994055 +12 0 +13 4.003812 +14 3.992493 +15 0 +16 4.005139 +17 3.990437 +18 0 +19 4.007586 +20 3.987203 +21 0 +22 4.011483 +23 3.981161 +24 0 +25 4.015545 +26 3.968281 +27 0 +28 4.019021 +29 3.935965 +30 0 +31 4.018103 +32 3.817239 +33 0 +34 4.004584 +35 3.017762 +36 0 +37 32.84224 +38 14.27375 +39 28.66969 +40 0 +41 14.10346 +42 28.601 +43 0 +44 13.85807 +45 28.4644 +46 0 +47 13.78681 +48 28.41832 +49 0 +50 13.80136 +51 28.41852 +52 0 +53 13.81115 +54 28.41877 +55 0 +56 13.82825 +57 28.42905 +58 0 +59 13.83427 +60 28.44581 + +Charge difference profile (A^-1): +1 -0.001151753 +2 0.002167974 +3 0 +4 -0.00164978 +5 0.002726318 +6 0 +7 -0.002319328 +8 0.003565998 +9 0 +10 -0.003919679 +11 0.004729705 +12 0 +13 -0.00496393 +14 0.006305626 +15 0 +16 -0.006282371 +17 0.008347741 +18 0 +19 -0.00873795 +20 0.01159585 +21 0 +22 -0.01262622 +23 0.01762435 +24 0 +25 -0.01669634 +26 0.03051761 +27 0 +28 -0.02016428 +29 0.06281978 +30 0 +31 -0.01925442 +32 0.1815595 +33 0 +34 -0.005726814 +35 0.9810231 +36 0 +37 -4.419672 +38 -0.4574441 +39 -0.244297 +40 0 +41 -0.2931124 +42 -0.1784299 +43 0 +44 -0.04176578 +45 -0.03901214 +46 0 +47 0.02353371 +48 0.004246251 +49 0 +50 0.0149417 +51 0.006866456 +52 0 +53 -0.000799103 +54 0.003803012 +55 0 +56 -0.01195075 +57 -0.003662979 +58 0 +59 -0.02392644 +60 -0.02323623 + + +Inner cycle number 1: +Max det_pot = 0.004362599 + +Inner cycle number 2: +Max det_pot = 0.0008881801 + +Inner cycle number 3: +Max det_pot = 0.0008023048 + +Inner cycle number 4: +Max det_pot = 0.0007244948 + +Inner cycle number 5: +Max det_pot = 0.0006540197 + +Inner cycle number 6: +Max det_pot = 0.0005902266 + +Inner cycle number 7: +Max det_pot = 0.0005325141 + +Inner cycle number 8: +Max det_pot = 0.0004948883 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006185632 +1 0.0007080101 +2 0.0006941147 +3 0.000764008 +4 0.001065333 +5 0.001215688 +6 0.001459368 +7 0.002011379 +8 0.002343245 +9 0.002779086 +10 0.003692142 +11 0.004264689 +12 0.004928803 +13 0.006153647 +14 0.006796886 +15 0.007441486 +16 0.008678797 +17 0.008842982 +18 0.0087367 +19 0.009201759 +20 0.007572427 +21 0.005063198 +22 0.002956013 +23 -0.003214933 +24 -0.01138747 +25 -0.01972679 +26 -0.03567893 +27 -0.05537158 +28 -0.07632506 +29 -0.1113004 +30 -0.152261 +31 -0.196349 +32 -0.2701226 +33 -0.3520513 +34 -0.4402164 +35 -0.6512838 +36 -1.015375 +37 -0.7315907 +38 -0.4491105 +39 -0.3398126 +40 -0.2305147 +41 -0.1240276 +42 -0.08262457 +43 -0.04122158 +44 -0.0146713 +45 -0.00525851 +46 0.004154284 +47 0.004885859 +48 0.004250282 +49 0.003614706 +50 0.000935401 +51 -0.0009991147 +52 -0.00293363 +53 -0.00398131 +54 -0.00638771 +55 -0.008794111 +56 -0.009399179 +57 -0.01284423 +58 -0.01628928 +59 -0.01631771 +Maximum potential change = 0.0005655678 +Maximum charge distribution change = 0.005694665 + +Current early stop count is: 0 + +Starting outer iteration number: 770 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000003 +2 3.99663 +3 0 +4 4.00051 +5 3.996058 +6 0 +7 4.001171 +8 3.995233 +9 0 +10 4.002781 +11 3.994056 +12 0 +13 4.003818 +14 3.992495 +15 0 +16 4.005147 +17 3.99044 +18 0 +19 4.007596 +20 3.987206 +21 0 +22 4.011493 +23 3.981163 +24 0 +25 4.015553 +26 3.968278 +27 0 +28 4.019025 +29 3.93595 +30 0 +31 4.018098 +32 3.817197 +33 0 +34 4.004569 +35 3.017682 +36 0 +37 32.84037 +38 14.27172 +39 28.66916 +40 0 +41 14.10318 +42 28.60099 +43 0 +44 13.85811 +45 28.46445 +46 0 +47 13.78683 +48 28.41834 +49 0 +50 13.80135 +51 28.41852 +52 0 +53 13.81113 +54 28.41876 +55 0 +56 13.82824 +57 28.42905 +58 0 +59 13.83426 +60 28.4458 + +Charge difference profile (A^-1): +1 -0.001154259 +2 0.00216863 +3 0 +4 -0.001652588 +5 0.002726786 +6 0 +7 -0.002322692 +8 0.003565943 +9 0 +10 -0.003923909 +11 0.004728609 +12 0 +13 -0.004969636 +14 0.006303446 +15 0 +16 -0.006289934 +17 0.008344538 +18 0 +19 -0.008747207 +20 0.01159214 +21 0 +22 -0.01263603 +23 0.01762184 +24 0 +25 -0.01670447 +26 0.03052044 +27 0 +28 -0.0201674 +29 0.06283485 +30 0 +31 -0.01924926 +32 0.1816017 +33 0 +34 -0.005712161 +35 0.981103 +36 0 +37 -4.417796 +38 -0.4554197 +39 -0.2437731 +40 0 +41 -0.2928356 +42 -0.1784161 +43 0 +44 -0.0418115 +45 -0.03906291 +46 0 +47 0.02351942 +48 0.004226158 +49 0 +50 0.01495358 +51 0.006868035 +52 0 +53 -0.0007823777 +54 0.003808949 +55 0 +56 -0.01193742 +57 -0.003656501 +58 0 +59 -0.02391456 +60 -0.02322918 + + +Inner cycle number 1: +Max det_pot = 0.004356595 + +Inner cycle number 2: +Max det_pot = 0.0008865321 + +Inner cycle number 3: +Max det_pot = 0.0008008106 + +Inner cycle number 4: +Max det_pot = 0.000723141 + +Inner cycle number 5: +Max det_pot = 0.0006527939 + +Inner cycle number 6: +Max det_pot = 0.0005891173 + +Inner cycle number 7: +Max det_pot = 0.0005315109 + +Inner cycle number 8: +Max det_pot = 0.0004947383 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006222282 +1 0.0007117742 +2 0.0006979008 +3 0.0007678258 +4 0.001069404 +5 0.001219901 +6 0.001463672 +7 0.002015983 +8 0.002347923 +9 0.002783636 +10 0.003696705 +11 0.004268765 +12 0.004931862 +13 0.006155688 +14 0.006796798 +15 0.007438137 +16 0.008671927 +17 0.008830446 +18 0.008716457 +19 0.009173197 +20 0.007532053 +21 0.005007898 +22 0.002884906 +23 -0.003306585 +24 -0.01150361 +25 -0.0198681 +26 -0.03585054 +27 -0.05557733 +28 -0.07656446 +29 -0.1115772 +30 -0.1525772 +31 -0.1967015 +32 -0.2705119 +33 -0.3524749 +34 -0.4406662 +35 -0.6517549 +36 -1.015883 +37 -0.7320128 +38 -0.4495543 +39 -0.3401751 +40 -0.230796 +41 -0.1242337 +42 -0.08277656 +43 -0.04131947 +44 -0.01472214 +45 -0.005290134 +46 0.004141873 +47 0.004885121 +48 0.004252859 +49 0.003620597 +50 0.0009399629 +51 -0.0009954547 +52 -0.002930872 +53 -0.003982181 +54 -0.006390176 +55 -0.008798171 +56 -0.009406298 +57 -0.01285222 +58 -0.01629815 +59 -0.01632816 +Maximum potential change = 0.0005645119 +Maximum charge distribution change = 0.002249384 + +Current early stop count is: 0 + +Starting outer iteration number: 771 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000005 +2 3.996629 +3 0 +4 4.000512 +5 3.996058 +6 0 +7 4.001174 +8 3.995233 +9 0 +10 4.002785 +11 3.994057 +12 0 +13 4.003824 +14 3.992497 +15 0 +16 4.005155 +17 3.990444 +18 0 +19 4.007605 +20 3.98721 +21 0 +22 4.011503 +23 3.981165 +24 0 +25 4.015561 +26 3.968275 +27 0 +28 4.019028 +29 3.935935 +30 0 +31 4.018092 +32 3.817155 +33 0 +34 4.004555 +35 3.017602 +36 0 +37 32.8386 +38 14.27025 +39 28.66871 +40 0 +41 14.10299 +42 28.60098 +43 0 +44 13.85816 +45 28.4645 +46 0 +47 13.78684 +48 28.41836 +49 0 +50 13.80134 +51 28.41852 +52 0 +53 13.81111 +54 28.41876 +55 0 +56 13.82823 +57 28.42904 +58 0 +59 13.83425 +60 28.44579 + +Charge difference profile (A^-1): +1 -0.001156712 +2 0.002169313 +3 0 +4 -0.001655343 +5 0.002727274 +6 0 +7 -0.002326003 +8 0.003565904 +9 0 +10 -0.003928085 +11 0.004727532 +12 0 +13 -0.004975287 +14 0.006301284 +15 0 +16 -0.006297441 +17 0.008341351 +18 0 +19 -0.008756408 +20 0.01158846 +21 0 +22 -0.01264578 +23 0.01761938 +24 0 +25 -0.01671255 +26 0.03052335 +27 0 +28 -0.0201705 +29 0.06285 +30 0 +31 -0.0192441 +32 0.181644 +33 0 +34 -0.005697528 +35 0.9811828 +36 0 +37 -4.416034 +38 -0.4539511 +39 -0.2433257 +40 0 +41 -0.2926454 +42 -0.1784115 +43 0 +44 -0.04185725 +45 -0.03911373 +46 0 +47 0.02350427 +48 0.004205999 +49 0 +50 0.01496536 +51 0.006869587 +52 0 +53 -0.0007657047 +54 0.003814876 +55 0 +56 -0.01192409 +57 -0.003650024 +58 0 +59 -0.02390268 +60 -0.02322213 + + +Inner cycle number 1: +Max det_pot = 0.004350793 + +Inner cycle number 2: +Max det_pot = 0.0008849625 + +Inner cycle number 3: +Max det_pot = 0.0007993876 + +Inner cycle number 4: +Max det_pot = 0.0007218517 + +Inner cycle number 5: +Max det_pot = 0.0006516266 + +Inner cycle number 6: +Max det_pot = 0.000588061 + +Inner cycle number 7: +Max det_pot = 0.0005305555 + +Inner cycle number 8: +Max det_pot = 0.0004945666 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006258905 +1 0.0007155379 +2 0.000701687 +3 0.0007716403 +4 0.001073472 +5 0.001224111 +6 0.001467969 +7 0.002020579 +8 0.002352591 +9 0.002788169 +10 0.003701249 +11 0.004272817 +12 0.004934885 +13 0.006157688 +14 0.006796658 +15 0.007434724 +16 0.008664978 +17 0.008817817 +18 0.008696116 +19 0.009144514 +20 0.007491541 +21 0.004952474 +22 0.002813642 +23 -0.003398409 +24 -0.01161985 +25 -0.02000955 +26 -0.03602231 +27 -0.05578309 +28 -0.07680393 +29 -0.1118541 +30 -0.1528932 +31 -0.1970538 +32 -0.270901 +33 -0.352898 +34 -0.4411155 +35 -0.6522254 +36 -1.01639 +37 -0.7324342 +38 -0.4499978 +39 -0.3405374 +40 -0.231077 +41 -0.1244398 +42 -0.08292861 +43 -0.04141744 +44 -0.01477305 +45 -0.005321818 +46 0.004129417 +47 0.004884358 +48 0.004255419 +49 0.00362648 +50 0.0009445263 +51 -0.0009917916 +52 -0.002928109 +53 -0.003983046 +54 -0.006392636 +55 -0.008802225 +56 -0.009413409 +57 -0.01286021 +58 -0.01630702 +59 -0.0163386 +Maximum potential change = 0.0005635064 +Maximum charge distribution change = 0.001957604 + +Current early stop count is: 0 + +Starting outer iteration number: 772 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000008 +2 3.996629 +3 0 +4 4.000515 +5 3.996057 +6 0 +7 4.001178 +8 3.995233 +9 0 +10 4.002789 +11 3.994058 +12 0 +13 4.003829 +14 3.992499 +15 0 +16 4.005162 +17 3.990447 +18 0 +19 4.007614 +20 3.987214 +21 0 +22 4.011513 +23 3.981168 +24 0 +25 4.015569 +26 3.968272 +27 0 +28 4.019031 +29 3.93592 +30 0 +31 4.018087 +32 3.817112 +33 0 +34 4.00454 +35 3.017523 +36 0 +37 32.83689 +38 14.2689 +39 28.66828 +40 0 +41 14.10282 +42 28.60098 +43 0 +44 13.8582 +45 28.46455 +46 0 +47 13.78686 +48 28.41838 +49 0 +50 13.80132 +51 28.41852 +52 0 +53 13.8111 +54 28.41875 +55 0 +56 13.82821 +57 28.42903 +58 0 +59 13.83424 +60 28.44579 + +Charge difference profile (A^-1): +1 -0.001159146 +2 0.002170002 +3 0 +4 -0.00165808 +5 0.002727765 +6 0 +7 -0.002329296 +8 0.003565864 +9 0 +10 -0.003932241 +11 0.004726458 +12 0 +13 -0.004980918 +14 0.006299125 +15 0 +16 -0.006304927 +17 0.008338169 +18 0 +19 -0.008765585 +20 0.01158479 +21 0 +22 -0.01265551 +23 0.01761695 +24 0 +25 -0.01672062 +26 0.03052631 +27 0 +28 -0.02017359 +29 0.06286522 +30 0 +31 -0.01923896 +32 0.1816863 +33 0 +34 -0.005682936 +35 0.9812624 +36 0 +37 -4.414323 +38 -0.4525979 +39 -0.2428962 +40 0 +41 -0.2924727 +42 -0.1784088 +43 0 +44 -0.04190286 +45 -0.03916453 +46 0 +47 0.02348894 +48 0.004185812 +49 0 +50 0.01497712 +51 0.006871124 +52 0 +53 -0.000749038 +54 0.003820798 +55 0 +56 -0.01191074 +57 -0.003643546 +58 0 +59 -0.02389079 +60 -0.02321508 + + +Inner cycle number 1: +Max det_pot = 0.004345171 + +Inner cycle number 2: +Max det_pot = 0.0008834279 + +Inner cycle number 3: +Max det_pot = 0.0007979962 + +Inner cycle number 4: +Max det_pot = 0.0007205912 + +Inner cycle number 5: +Max det_pot = 0.0006504852 + +Inner cycle number 6: +Max det_pot = 0.0005870282 + +Inner cycle number 7: +Max det_pot = 0.0005296214 + +Inner cycle number 8: +Max det_pot = 0.0004943755 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006295504 +1 0.0007193013 +2 0.000705473 +3 0.0007754519 +4 0.001077538 +5 0.001228318 +6 0.001472259 +7 0.002025168 +8 0.002357249 +9 0.002792686 +10 0.003705774 +11 0.004276843 +12 0.004937874 +13 0.006159645 +14 0.006796466 +15 0.007431248 +16 0.008657952 +17 0.008805097 +18 0.008675676 +19 0.009115709 +20 0.007450892 +21 0.004896926 +22 0.002742223 +23 -0.003490401 +24 -0.01173621 +25 -0.02015115 +26 -0.03619424 +27 -0.05598888 +28 -0.07704347 +29 -0.1121311 +30 -0.153209 +31 -0.197406 +32 -0.27129 +33 -0.3533205 +34 -0.4415641 +35 -0.6526952 +36 -1.016896 +37 -0.7328547 +38 -0.4504409 +39 -0.3408994 +40 -0.231358 +41 -0.1246459 +42 -0.0830807 +43 -0.04151548 +44 -0.01482404 +45 -0.005353563 +46 0.004116917 +47 0.004883569 +48 0.004257963 +49 0.003632357 +50 0.0009490912 +51 -0.0009881253 +52 -0.002925342 +53 -0.003983904 +54 -0.006395088 +55 -0.008806272 +56 -0.009420514 +57 -0.01286819 +58 -0.01631588 +59 -0.01634903 +Maximum potential change = 0.0005625232 +Maximum charge distribution change = 0.001901482 + +Current early stop count is: 0 + +Starting outer iteration number: 773 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.00001 +2 3.996628 +3 0 +4 4.000518 +5 3.996057 +6 0 +7 4.001181 +8 3.995233 +9 0 +10 4.002794 +11 3.99406 +12 0 +13 4.003835 +14 3.992502 +15 0 +16 4.00517 +17 3.99045 +18 0 +19 4.007623 +20 3.987218 +21 0 +22 4.011522 +23 3.98117 +24 0 +25 4.015577 +26 3.968269 +27 0 +28 4.019034 +29 3.935904 +30 0 +31 4.018082 +32 3.81707 +33 0 +34 4.004526 +35 3.017443 +36 0 +37 32.83604 +38 14.26758 +39 28.66793 +40 0 +41 14.10265 +42 28.60098 +43 0 +44 13.85825 +45 28.46461 +46 0 +47 13.78687 +48 28.4184 +49 0 +50 13.80131 +51 28.41852 +52 0 +53 13.81108 +54 28.41874 +55 0 +56 13.8282 +57 28.42903 +58 0 +59 13.83423 +60 28.44578 + +Charge difference profile (A^-1): +1 -0.001161577 +2 0.002170684 +3 0 +4 -0.001660814 +5 0.002728246 +6 0 +7 -0.002332587 +8 0.003565814 +9 0 +10 -0.003936394 +11 0.004725374 +12 0 +13 -0.004986545 +14 0.006296957 +15 0 +16 -0.006312407 +17 0.008334982 +18 0 +19 -0.008774756 +20 0.01158112 +21 0 +22 -0.01266524 +23 0.01761455 +24 0 +25 -0.01672868 +26 0.0305293 +27 0 +28 -0.0201767 +29 0.06288049 +30 0 +31 -0.01923386 +32 0.1817286 +33 0 +34 -0.0056684 +35 0.9813418 +36 0 +37 -4.413475 +38 -0.4512828 +39 -0.2425425 +40 0 +41 -0.292306 +42 -0.1784148 +43 0 +44 -0.04194856 +45 -0.03921633 +46 0 +47 0.02347361 +48 0.004165491 +49 0 +50 0.014989 +51 0.00687265 +52 0 +53 -0.0007322122 +54 0.003826735 +55 0 +56 -0.01189723 +57 -0.003637043 +58 0 +59 -0.02387874 +60 -0.02320801 + + +Inner cycle number 1: +Max det_pot = 0.004339713 + +Inner cycle number 2: +Max det_pot = 0.0008824701 + +Inner cycle number 3: +Max det_pot = 0.0007971278 + +Inner cycle number 4: +Max det_pot = 0.0007198044 + +Inner cycle number 5: +Max det_pot = 0.0006497728 + +Inner cycle number 6: +Max det_pot = 0.0005863835 + +Inner cycle number 7: +Max det_pot = 0.0005290384 + +Inner cycle number 8: +Max det_pot = 0.0004941672 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006332081 +1 0.0007230643 +2 0.000709259 +3 0.0007792607 +4 0.001081603 +5 0.001232522 +6 0.001476541 +7 0.002029749 +8 0.002361898 +9 0.002797186 +10 0.003710279 +11 0.004280845 +12 0.004940828 +13 0.00616156 +14 0.006796223 +15 0.007427708 +16 0.008650848 +17 0.008792285 +18 0.008655136 +19 0.009086784 +20 0.007410106 +21 0.004841251 +22 0.002670649 +23 -0.003582559 +24 -0.01185268 +25 -0.02029291 +26 -0.03636632 +27 -0.0561947 +28 -0.07728308 +29 -0.1124081 +30 -0.1535247 +31 -0.1977581 +32 -0.2716787 +33 -0.3537425 +34 -0.4420122 +35 -0.6531644 +36 -1.017402 +37 -0.7332745 +38 -0.4508836 +39 -0.3412612 +40 -0.2316388 +41 -0.1248521 +42 -0.08323286 +43 -0.04161359 +44 -0.01487511 +45 -0.005385369 +46 0.004104373 +47 0.004882755 +48 0.00426049 +49 0.003638226 +50 0.0009536575 +51 -0.0009844558 +52 -0.002922569 +53 -0.003984756 +54 -0.006397534 +55 -0.008810312 +56 -0.009427611 +57 -0.01287617 +58 -0.01632473 +59 -0.01635945 +Maximum potential change = 0.0005619096 +Maximum charge distribution change = 0.001461126 + +Current early stop count is: 0 + +Starting outer iteration number: 774 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000012 +2 3.996627 +3 0 +4 4.000521 +5 3.996056 +6 0 +7 4.001184 +8 3.995233 +9 0 +10 4.002798 +11 3.994061 +12 0 +13 4.003841 +14 3.992504 +15 0 +16 4.005177 +17 3.990453 +18 0 +19 4.007632 +20 3.987221 +21 0 +22 4.011532 +23 3.981173 +24 0 +25 4.015585 +26 3.968266 +27 0 +28 4.019037 +29 3.935889 +30 0 +31 4.018077 +32 3.817028 +33 0 +34 4.004511 +35 3.017364 +36 0 +37 32.83365 +38 14.26628 +39 28.66745 +40 0 +41 14.10249 +42 28.60098 +43 0 +44 13.8583 +45 28.46465 +46 0 +47 13.78689 +48 28.41842 +49 0 +50 13.8013 +51 28.41851 +52 0 +53 13.81106 +54 28.41874 +55 0 +56 13.82819 +57 28.42902 +58 0 +59 13.83421 +60 28.44577 + +Charge difference profile (A^-1): +1 -0.001164 +2 0.002171361 +3 0 +4 -0.00166354 +5 0.002728719 +6 0 +7 -0.002335868 +8 0.003565753 +9 0 +10 -0.003940536 +11 0.00472428 +12 0 +13 -0.004992159 +14 0.006294781 +15 0 +16 -0.00631987 +17 0.008331789 +18 0 +19 -0.008783902 +20 0.01157746 +21 0 +22 -0.01267493 +23 0.01761217 +24 0 +25 -0.01673671 +26 0.03053234 +27 0 +28 -0.02017978 +29 0.0628958 +30 0 +31 -0.01922875 +32 0.181771 +33 0 +34 -0.005653878 +35 0.9814212 +36 0 +37 -4.411078 +38 -0.4499779 +39 -0.2420616 +40 0 +41 -0.2921396 +42 -0.1784055 +43 0 +44 -0.04199375 +45 -0.03926617 +46 0 +47 0.02345795 +48 0.00414533 +49 0 +50 0.01500034 +51 0.006874116 +52 0 +53 -0.0007159787 +54 0.003832588 +55 0 +56 -0.01188429 +57 -0.003630629 +58 0 +59 -0.02386725 +60 -0.02320104 + + +Inner cycle number 1: +Max det_pot = 0.004334381 + +Inner cycle number 2: +Max det_pot = 0.0008804788 + +Inner cycle number 3: +Max det_pot = 0.0007953225 + +Inner cycle number 4: +Max det_pot = 0.0007181688 + +Inner cycle number 5: +Max det_pot = 0.0006482919 + +Inner cycle number 6: +Max det_pot = 0.0005850435 + +Inner cycle number 7: +Max det_pot = 0.0005278264 + +Inner cycle number 8: +Max det_pot = 0.0004939434 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006368638 +1 0.0007268268 +2 0.0007130446 +3 0.0007830669 +4 0.001085665 +5 0.001236723 +6 0.001480817 +7 0.002034323 +8 0.002366536 +9 0.002801669 +10 0.003714764 +11 0.004284821 +12 0.004943747 +13 0.006163433 +14 0.006795928 +15 0.007424103 +16 0.008643667 +17 0.008779383 +18 0.008634496 +19 0.009057737 +20 0.007369186 +21 0.004785448 +22 0.002598921 +23 -0.003674882 +24 -0.01196928 +25 -0.02043481 +26 -0.03653855 +27 -0.05640057 +28 -0.07752274 +29 -0.1126852 +30 -0.1538402 +31 -0.19811 +32 -0.2720673 +33 -0.354164 +34 -0.4424597 +35 -0.6536327 +36 -1.017906 +37 -0.7336936 +38 -0.4513259 +39 -0.3416227 +40 -0.2319195 +41 -0.1250584 +42 -0.08338506 +43 -0.04171176 +44 -0.01492625 +45 -0.005417235 +46 0.004091785 +47 0.004881915 +48 0.004263001 +49 0.003644087 +50 0.0009582253 +51 -0.0009807833 +52 -0.002919792 +53 -0.003985601 +54 -0.006399974 +55 -0.008814346 +56 -0.009434702 +57 -0.01288413 +58 -0.01633357 +59 -0.01636986 +Maximum potential change = 0.0005606339 +Maximum charge distribution change = 0.002662883 + +Current early stop count is: 0 + +Starting outer iteration number: 775 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000015 +2 3.996627 +3 0 +4 4.000523 +5 3.996056 +6 0 +7 4.001188 +8 3.995233 +9 0 +10 4.002802 +11 3.994062 +12 0 +13 4.003846 +14 3.992506 +15 0 +16 4.005184 +17 3.990456 +18 0 +19 4.007641 +20 3.987225 +21 0 +22 4.011542 +23 3.981175 +24 0 +25 4.015593 +26 3.968263 +27 0 +28 4.01904 +29 3.935874 +30 0 +31 4.018072 +32 3.816985 +33 0 +34 4.004497 +35 3.017285 +36 0 +37 32.83168 +38 14.26499 +39 28.66701 +40 0 +41 14.10232 +42 28.60097 +43 0 +44 13.85834 +45 28.46471 +46 0 +47 13.7869 +48 28.41844 +49 0 +50 13.80129 +51 28.41851 +52 0 +53 13.81105 +54 28.41873 +55 0 +56 13.82817 +57 28.42901 +58 0 +59 13.8342 +60 28.44576 + +Charge difference profile (A^-1): +1 -0.001166431 +2 0.002172016 +3 0 +4 -0.001666274 +5 0.002729167 +6 0 +7 -0.002339159 +8 0.003565665 +9 0 +10 -0.003944686 +11 0.004723161 +12 0 +13 -0.004997779 +14 0.006292579 +15 0 +16 -0.006327338 +17 0.008328572 +18 0 +19 -0.008793051 +20 0.01157378 +21 0 +22 -0.01268463 +23 0.01760979 +24 0 +25 -0.01674475 +26 0.03053539 +27 0 +28 -0.02018288 +29 0.06291113 +30 0 +31 -0.01922367 +32 0.1818134 +33 0 +34 -0.005639407 +35 0.9815003 +36 0 +37 -4.409109 +38 -0.4486871 +39 -0.2416176 +40 0 +41 -0.2919749 +42 -0.1784002 +43 0 +44 -0.04203873 +45 -0.03931643 +46 0 +47 0.02344254 +48 0.004125141 +49 0 +50 0.01501203 +51 0.006875612 +52 0 +53 -0.0006993487 +54 0.00383849 +55 0 +56 -0.01187095 +57 -0.003624155 +58 0 +59 -0.02385537 +60 -0.02319401 + + +Inner cycle number 1: +Max det_pot = 0.004329169 + +Inner cycle number 2: +Max det_pot = 0.0008787749 + +Inner cycle number 3: +Max det_pot = 0.0007937778 + +Inner cycle number 4: +Max det_pot = 0.0007167693 + +Inner cycle number 5: +Max det_pot = 0.0006470249 + +Inner cycle number 6: +Max det_pot = 0.000583897 + +Inner cycle number 7: +Max det_pot = 0.0005267895 + +Inner cycle number 8: +Max det_pot = 0.0004937058 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006405176 +1 0.0007305887 +2 0.0007168299 +3 0.0007868706 +4 0.001089725 +5 0.001240921 +6 0.001485086 +7 0.002038889 +8 0.002371164 +9 0.002806137 +10 0.003719229 +11 0.004288773 +12 0.004946631 +13 0.006165263 +14 0.006795581 +15 0.007420435 +16 0.008636407 +17 0.008766389 +18 0.008613756 +19 0.009028571 +20 0.00732813 +21 0.004729515 +22 0.002527039 +23 -0.003767367 +24 -0.01208599 +25 -0.02057685 +26 -0.03671091 +27 -0.05660647 +28 -0.07776247 +29 -0.1129622 +30 -0.1541556 +31 -0.1984618 +32 -0.2724557 +33 -0.354585 +34 -0.4429065 +35 -0.6541004 +36 -1.01841 +37 -0.7341119 +38 -0.4517677 +39 -0.3419839 +40 -0.2322001 +41 -0.1252646 +42 -0.08353732 +43 -0.04181001 +44 -0.01497747 +45 -0.005449161 +46 0.004079152 +47 0.004881051 +48 0.004265496 +49 0.003649941 +50 0.0009627945 +51 -0.0009771078 +52 -0.00291701 +53 -0.00398644 +54 -0.006402407 +55 -0.008818374 +56 -0.009441785 +57 -0.01289209 +58 -0.0163424 +59 -0.01638027 +Maximum potential change = 0.0005595425 +Maximum charge distribution change = 0.00218781 + +Current early stop count is: 0 + +Starting outer iteration number: 776 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000017 +2 3.996626 +3 0 +4 4.000526 +5 3.996055 +6 0 +7 4.001191 +8 3.995233 +9 0 +10 4.002806 +11 3.994063 +12 0 +13 4.003852 +14 3.992508 +15 0 +16 4.005192 +17 3.99046 +18 0 +19 4.007651 +20 3.987229 +21 0 +22 4.011551 +23 3.981177 +24 0 +25 4.015601 +26 3.96826 +27 0 +28 4.019043 +29 3.935858 +30 0 +31 4.018067 +32 3.816943 +33 0 +34 4.004482 +35 3.017206 +36 0 +37 32.8299 +38 14.26371 +39 28.66658 +40 0 +41 14.10216 +42 28.60097 +43 0 +44 13.85838 +45 28.46476 +46 0 +47 13.78692 +48 28.41847 +49 0 +50 13.80128 +51 28.41851 +52 0 +53 13.81103 +54 28.41873 +55 0 +56 13.82816 +57 28.42901 +58 0 +59 13.83419 +60 28.44576 + +Charge difference profile (A^-1): +1 -0.00116887 +2 0.002172647 +3 0 +4 -0.001669016 +5 0.002729588 +6 0 +7 -0.002342456 +8 0.003565547 +9 0 +10 -0.003948842 +11 0.004722014 +12 0 +13 -0.005003405 +14 0.00629035 +15 0 +16 -0.006334809 +17 0.008325328 +18 0 +19 -0.008802198 +20 0.01157008 +21 0 +22 -0.01269431 +23 0.0176074 +24 0 +25 -0.01675278 +26 0.03053844 +27 0 +28 -0.02018598 +29 0.06292648 +30 0 +31 -0.01921861 +32 0.1818558 +33 0 +34 -0.005624978 +35 0.9815792 +36 0 +37 -4.407331 +38 -0.4474096 +39 -0.2411908 +40 0 +41 -0.2918119 +42 -0.1783967 +43 0 +44 -0.04208361 +45 -0.03936686 +46 0 +47 0.02342708 +48 0.004104904 +49 0 +50 0.01502368 +51 0.006877087 +52 0 +53 -0.0006827483 +54 0.003844383 +55 0 +56 -0.01185763 +57 -0.003617684 +58 0 +59 -0.02384351 +60 -0.02318699 + + +Inner cycle number 1: +Max det_pot = 0.00432406 + +Inner cycle number 2: +Max det_pot = 0.0008772002 + +Inner cycle number 3: +Max det_pot = 0.0007923501 + +Inner cycle number 4: +Max det_pot = 0.0007154759 + +Inner cycle number 5: +Max det_pot = 0.0006458538 + +Inner cycle number 6: +Max det_pot = 0.0005828374 + +Inner cycle number 7: +Max det_pot = 0.0005258312 + +Inner cycle number 8: +Max det_pot = 0.0004934559 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006441696 +1 0.0007343499 +2 0.0007206147 +3 0.0007906719 +4 0.001093782 +5 0.001245115 +6 0.001489348 +7 0.002043447 +8 0.002375781 +9 0.002810588 +10 0.003723675 +11 0.004292698 +12 0.004949481 +13 0.006167051 +14 0.006795182 +15 0.007416703 +16 0.00862907 +17 0.008753304 +18 0.008592915 +19 0.008999283 +20 0.007286941 +21 0.004673452 +22 0.002455004 +23 -0.003860013 +24 -0.01220284 +25 -0.02071904 +26 -0.03688342 +27 -0.05681243 +28 -0.07800225 +29 -0.1132394 +30 -0.1544708 +31 -0.1988135 +32 -0.2728439 +33 -0.3550055 +34 -0.4433528 +35 -0.6545673 +36 -1.018912 +37 -0.7345296 +38 -0.4522092 +39 -0.3423449 +40 -0.2324806 +41 -0.1254709 +42 -0.08368963 +43 -0.04190833 +44 -0.01502877 +45 -0.005481147 +46 0.004066474 +47 0.00488016 +48 0.004267974 +49 0.003655787 +50 0.000967365 +51 -0.0009734292 +52 -0.002914223 +53 -0.003987272 +54 -0.006404833 +55 -0.008822394 +56 -0.009448861 +57 -0.01290004 +58 -0.01635123 +59 -0.01639066 +Maximum potential change = 0.0005585337 +Maximum charge distribution change = 0.001975364 + +Current early stop count is: 0 + +Starting outer iteration number: 777 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.00002 +2 3.996625 +3 0 +4 4.000529 +5 3.996055 +6 0 +7 4.001194 +8 3.995233 +9 0 +10 4.00281 +11 3.994064 +12 0 +13 4.003857 +14 3.992511 +15 0 +16 4.005199 +17 3.990463 +18 0 +19 4.00766 +20 3.987232 +21 0 +22 4.011561 +23 3.98118 +24 0 +25 4.015609 +26 3.968257 +27 0 +28 4.019046 +29 3.935843 +30 0 +31 4.018062 +32 3.8169 +33 0 +34 4.004468 +35 3.017127 +36 0 +37 32.82816 +38 14.26245 +39 28.66616 +40 0 +41 14.102 +42 28.60096 +43 0 +44 13.85843 +45 28.46481 +46 0 +47 13.78694 +48 28.41849 +49 0 +50 13.80127 +51 28.41851 +52 0 +53 13.81101 +54 28.41872 +55 0 +56 13.82815 +57 28.429 +58 0 +59 13.83418 +60 28.44575 + +Charge difference profile (A^-1): +1 -0.00117132 +2 0.002173249 +3 0 +4 -0.00167177 +5 0.002729976 +6 0 +7 -0.002345766 +8 0.003565392 +9 0 +10 -0.003953009 +11 0.004720833 +12 0 +13 -0.005009039 +14 0.006288086 +15 0 +16 -0.006342286 +17 0.008322049 +18 0 +19 -0.008811348 +20 0.01156635 +21 0 +22 -0.012704 +23 0.017605 +24 0 +25 -0.0167608 +26 0.0305415 +27 0 +28 -0.02018908 +29 0.06294183 +30 0 +31 -0.01921357 +32 0.1818982 +33 0 +34 -0.005610587 +35 0.981658 +36 0 +37 -4.40559 +38 -0.4461496 +39 -0.2407688 +40 0 +41 -0.2916512 +42 -0.1783935 +43 0 +44 -0.04212834 +45 -0.03941727 +46 0 +47 0.02341158 +48 0.004084644 +49 0 +50 0.01503529 +51 0.006878543 +52 0 +53 -0.0006661743 +54 0.003850267 +55 0 +56 -0.01184433 +57 -0.003611216 +58 0 +59 -0.02383166 +60 -0.02317997 + + +Inner cycle number 1: +Max det_pot = 0.004319041 + +Inner cycle number 2: +Max det_pot = 0.0008756508 + +Inner cycle number 3: +Max det_pot = 0.0007909455 + +Inner cycle number 4: +Max det_pot = 0.0007142034 + +Inner cycle number 5: +Max det_pot = 0.0006447017 + +Inner cycle number 6: +Max det_pot = 0.0005817949 + +Inner cycle number 7: +Max det_pot = 0.0005248884 + +Inner cycle number 8: +Max det_pot = 0.0004931949 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006478197 +1 0.0007381103 +2 0.000724399 +3 0.0007944707 +4 0.001097837 +5 0.001249306 +6 0.001493604 +7 0.002047997 +8 0.002380388 +9 0.002815023 +10 0.0037281 +11 0.004296599 +12 0.004952296 +13 0.006168795 +14 0.00679473 +15 0.007412906 +16 0.008621655 +17 0.008740129 +18 0.008571972 +19 0.008969875 +20 0.007245618 +21 0.004617256 +22 0.002382816 +23 -0.003952818 +24 -0.01231981 +25 -0.02086138 +26 -0.03705606 +27 -0.05701845 +28 -0.0782421 +29 -0.1135165 +30 -0.154786 +31 -0.199165 +32 -0.2732318 +33 -0.3554255 +34 -0.4437985 +35 -0.6550335 +36 -1.019414 +37 -0.7349465 +38 -0.4526503 +39 -0.3427056 +40 -0.2327609 +41 -0.1256773 +42 -0.083842 +43 -0.04200671 +44 -0.01508014 +45 -0.005513194 +46 0.004053753 +47 0.004879245 +48 0.004270435 +49 0.003661626 +50 0.000971937 +51 -0.0009697475 +52 -0.002911432 +53 -0.003988097 +54 -0.006407253 +55 -0.008826408 +56 -0.00945593 +57 -0.01290799 +58 -0.01636004 +59 -0.01640105 +Maximum potential change = 0.0005575413 +Maximum charge distribution change = 0.001935122 + +Current early stop count is: 0 + +Starting outer iteration number: 778 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000022 +2 3.996625 +3 0 +4 4.000532 +5 3.996055 +6 0 +7 4.001197 +8 3.995233 +9 0 +10 4.002814 +11 3.994065 +12 0 +13 4.003863 +14 3.992513 +15 0 +16 4.005207 +17 3.990466 +18 0 +19 4.007669 +20 3.987236 +21 0 +22 4.011571 +23 3.981182 +24 0 +25 4.015617 +26 3.968254 +27 0 +28 4.019049 +29 3.935828 +30 0 +31 4.018057 +32 3.816858 +33 0 +34 4.004453 +35 3.017048 +36 0 +37 32.82643 +38 14.26122 +39 28.66574 +40 0 +41 14.10184 +42 28.60096 +43 0 +44 13.85847 +45 28.46486 +46 0 +47 13.78695 +48 28.41851 +49 0 +50 13.80125 +51 28.41851 +52 0 +53 13.811 +54 28.41871 +55 0 +56 13.82813 +57 28.42899 +58 0 +59 13.83417 +60 28.44574 + +Charge difference profile (A^-1): +1 -0.001173788 +2 0.002173815 +3 0 +4 -0.001674543 +5 0.002730322 +6 0 +7 -0.002349094 +8 0.003565192 +9 0 +10 -0.003957193 +11 0.004719608 +12 0 +13 -0.00501469 +14 0.006285778 +15 0 +16 -0.006349775 +17 0.008318725 +18 0 +19 -0.008820505 +20 0.01156259 +21 0 +22 -0.01271369 +23 0.01760258 +24 0 +25 -0.01676883 +26 0.03054453 +27 0 +28 -0.02019218 +29 0.06295716 +30 0 +31 -0.01920854 +32 0.1819405 +33 0 +34 -0.005596236 +35 0.9817365 +36 0 +37 -4.403861 +38 -0.4449187 +39 -0.2403513 +40 0 +41 -0.2914945 +42 -0.1783906 +43 0 +44 -0.04217292 +45 -0.03946762 +46 0 +47 0.02339603 +48 0.004064366 +49 0 +50 0.01504687 +51 0.006879983 +52 0 +53 -0.00064962 +54 0.003856143 +55 0 +56 -0.01183104 +57 -0.003604752 +58 0 +59 -0.02381983 +60 -0.02317296 + + +Inner cycle number 1: +Max det_pot = 0.004314102 + +Inner cycle number 2: +Max det_pot = 0.0008741111 + +Inner cycle number 3: +Max det_pot = 0.0007895497 + +Inner cycle number 4: +Max det_pot = 0.0007129389 + +Inner cycle number 5: +Max det_pot = 0.0006435569 + +Inner cycle number 6: +Max det_pot = 0.0005807589 + +Inner cycle number 7: +Max det_pot = 0.0005239515 + +Inner cycle number 8: +Max det_pot = 0.000492924 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006514681 +1 0.0007418698 +2 0.0007281826 +3 0.000798267 +4 0.001101889 +5 0.001253494 +6 0.001497853 +7 0.002052539 +8 0.002384984 +9 0.002819441 +10 0.003732506 +11 0.004300473 +12 0.004955077 +13 0.006170497 +14 0.006794226 +15 0.007409045 +16 0.008614162 +17 0.008726862 +18 0.008550927 +19 0.008940347 +20 0.007204163 +21 0.004560927 +22 0.002310475 +23 -0.004045781 +24 -0.01243691 +25 -0.02100387 +26 -0.03722883 +27 -0.05722452 +28 -0.078482 +29 -0.1137937 +30 -0.155101 +31 -0.1995164 +32 -0.2736195 +33 -0.3558451 +34 -0.4442436 +35 -0.6554991 +36 -1.019915 +37 -0.7353627 +38 -0.4530911 +39 -0.3430661 +40 -0.2330411 +41 -0.1258837 +42 -0.08399441 +43 -0.04210517 +44 -0.01513159 +45 -0.005545301 +46 0.004040987 +47 0.004878304 +48 0.00427288 +49 0.003667457 +50 0.0009765103 +51 -0.0009660628 +52 -0.002908636 +53 -0.003988916 +54 -0.006409666 +55 -0.008830415 +56 -0.009462991 +57 -0.01291592 +58 -0.01636885 +59 -0.01641142 +Maximum potential change = 0.000556555 +Maximum charge distribution change = 0.001921153 + +Current early stop count is: 0 + +Starting outer iteration number: 779 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000025 +2 3.996624 +3 0 +4 4.000534 +5 3.996054 +6 0 +7 4.001201 +8 3.995234 +9 0 +10 4.002819 +11 3.994067 +12 0 +13 4.003869 +14 3.992515 +15 0 +16 4.005214 +17 3.99047 +18 0 +19 4.007678 +20 3.98724 +21 0 +22 4.011581 +23 3.981185 +24 0 +25 4.015625 +26 3.968251 +27 0 +28 4.019052 +29 3.935812 +30 0 +31 4.018052 +32 3.816816 +33 0 +34 4.004439 +35 3.01697 +36 0 +37 32.82472 +38 14.26005 +39 28.66533 +40 0 +41 14.10169 +42 28.60096 +43 0 +44 13.85852 +45 28.46491 +46 0 +47 13.78697 +48 28.41853 +49 0 +50 13.80124 +51 28.41851 +52 0 +53 13.81098 +54 28.41871 +55 0 +56 13.82812 +57 28.42899 +58 0 +59 13.83416 +60 28.44574 + +Charge difference profile (A^-1): +1 -0.001176289 +2 0.002174332 +3 0 +4 -0.001677348 +5 0.002730615 +6 0 +7 -0.002352454 +8 0.003564935 +9 0 +10 -0.003961408 +11 0.004718329 +12 0 +13 -0.005020369 +14 0.006283415 +15 0 +16 -0.00635729 +17 0.008315344 +18 0 +19 -0.008829683 +20 0.01155877 +21 0 +22 -0.01272339 +23 0.01760012 +24 0 +25 -0.01677686 +26 0.03054754 +27 0 +28 -0.0201953 +29 0.06297245 +30 0 +31 -0.01920354 +32 0.1819828 +33 0 +34 -0.005581935 +35 0.9818148 +36 0 +37 -4.402145 +38 -0.443747 +39 -0.2399418 +40 0 +41 -0.2913467 +42 -0.1783884 +43 0 +44 -0.04221736 +45 -0.03951793 +46 0 +47 0.02338039 +48 0.004044068 +49 0 +50 0.01505842 +51 0.006881407 +52 0 +53 -0.0006330841 +54 0.003862012 +55 0 +56 -0.01181775 +57 -0.003598289 +58 0 +59 -0.023808 +60 -0.02316596 + + +Inner cycle number 1: +Max det_pot = 0.004309233 + +Inner cycle number 2: +Max det_pot = 0.0008725822 + +Inner cycle number 3: +Max det_pot = 0.0007881636 + +Inner cycle number 4: +Max det_pot = 0.0007116831 + +Inner cycle number 5: +Max det_pot = 0.00064242 + +Inner cycle number 6: +Max det_pot = 0.0005797303 + +Inner cycle number 7: +Max det_pot = 0.0005230212 + +Inner cycle number 8: +Max det_pot = 0.0004926441 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006551144 +1 0.0007456281 +2 0.0007319655 +3 0.0008020607 +4 0.001105938 +5 0.001257678 +6 0.001502095 +7 0.002057072 +8 0.00238957 +9 0.002823843 +10 0.00373689 +11 0.004304321 +12 0.004957822 +13 0.006172156 +14 0.00679367 +15 0.00740512 +16 0.008606591 +17 0.008713505 +18 0.00852978 +19 0.008910698 +20 0.007162574 +21 0.004504464 +22 0.002237982 +23 -0.004138902 +24 -0.01255415 +25 -0.02114649 +26 -0.03740174 +27 -0.05743066 +28 -0.07872197 +29 -0.1140708 +30 -0.1554159 +31 -0.1998676 +32 -0.274007 +33 -0.3562642 +34 -0.4446881 +35 -0.6559639 +36 -1.020415 +37 -0.7357784 +38 -0.4535314 +39 -0.3434263 +40 -0.2333213 +41 -0.1260901 +42 -0.08414689 +43 -0.04220369 +44 -0.01518311 +45 -0.005577468 +46 0.004028176 +47 0.004877337 +48 0.004275309 +49 0.003673281 +50 0.0009810849 +51 -0.0009623751 +52 -0.002905835 +53 -0.003989728 +54 -0.006412072 +55 -0.008834416 +56 -0.009470046 +57 -0.01292385 +58 -0.01637765 +59 -0.01642179 +Maximum potential change = 0.0005555757 +Maximum charge distribution change = 0.001905802 + +Current early stop count is: 0 + +Starting outer iteration number: 780 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000027 +2 3.996624 +3 0 +4 4.000537 +5 3.996054 +6 0 +7 4.001204 +8 3.995234 +9 0 +10 4.002823 +11 3.994068 +12 0 +13 4.003874 +14 3.992518 +15 0 +16 4.005222 +17 3.990473 +18 0 +19 4.007687 +20 3.987244 +21 0 +22 4.01159 +23 3.981187 +24 0 +25 4.015633 +26 3.968248 +27 0 +28 4.019056 +29 3.935797 +30 0 +31 4.018047 +32 3.816774 +33 0 +34 4.004425 +35 3.016892 +36 0 +37 32.82304 +38 14.25905 +39 28.66495 +40 0 +41 14.10157 +42 28.60096 +43 0 +44 13.85856 +45 28.46496 +46 0 +47 13.78698 +48 28.41855 +49 0 +50 13.80123 +51 28.41851 +52 0 +53 13.81096 +54 28.4187 +55 0 +56 13.82811 +57 28.42898 +58 0 +59 13.83414 +60 28.44573 + +Charge difference profile (A^-1): +1 -0.00117885 +2 0.002174782 +3 0 +4 -0.001680213 +5 0.002730837 +6 0 +7 -0.002355873 +8 0.003564603 +9 0 +10 -0.003965682 +11 0.004716976 +12 0 +13 -0.005026105 +14 0.006280978 +15 0 +16 -0.006364858 +17 0.008311888 +18 0 +19 -0.008838907 +20 0.01155487 +21 0 +22 -0.01273313 +23 0.0175976 +24 0 +25 -0.01678494 +26 0.03055049 +27 0 +28 -0.02019846 +29 0.06298769 +30 0 +31 -0.01919858 +32 0.182025 +33 0 +34 -0.005567707 +35 0.9818928 +36 0 +37 -4.400466 +38 -0.4427486 +39 -0.2395564 +40 0 +41 -0.2912258 +42 -0.1783891 +43 0 +44 -0.04226176 +45 -0.03956821 +46 0 +47 0.02336448 +48 0.004023739 +49 0 +50 0.01506993 +51 0.006882812 +52 0 +53 -0.0006165703 +54 0.003867873 +55 0 +56 -0.01180447 +57 -0.003591829 +58 0 +59 -0.02379618 +60 -0.02315896 + + +Inner cycle number 1: +Max det_pot = 0.004304428 + +Inner cycle number 2: +Max det_pot = 0.0008710789 + +Inner cycle number 3: +Max det_pot = 0.0007868009 + +Inner cycle number 4: +Max det_pot = 0.0007104486 + +Inner cycle number 5: +Max det_pot = 0.0006413023 + +Inner cycle number 6: +Max det_pot = 0.000578719 + +Inner cycle number 7: +Max det_pot = 0.0005221067 + +Inner cycle number 8: +Max det_pot = 0.0004923563 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006587586 +1 0.0007493852 +2 0.0007357476 +3 0.0008058515 +4 0.001109984 +5 0.001261858 +6 0.00150633 +7 0.002061597 +8 0.002394144 +9 0.002828229 +10 0.003741254 +11 0.004308144 +12 0.004960532 +13 0.006173771 +14 0.006793061 +15 0.007401129 +16 0.008598941 +17 0.008700057 +18 0.00850853 +19 0.008880929 +20 0.007120854 +21 0.004447866 +22 0.002165336 +23 -0.004232178 +24 -0.01267152 +25 -0.02128926 +26 -0.03757478 +27 -0.05763686 +28 -0.07896198 +29 -0.114348 +30 -0.1557307 +31 -0.2002187 +32 -0.2743943 +33 -0.3566828 +34 -0.445132 +35 -0.6564281 +36 -1.020914 +37 -0.7361936 +38 -0.4539714 +39 -0.3437863 +40 -0.2336013 +41 -0.1262965 +42 -0.08429941 +43 -0.04230228 +44 -0.01523471 +45 -0.005609695 +46 0.004015321 +47 0.004876345 +48 0.004277721 +49 0.003679097 +50 0.0009856609 +51 -0.0009586843 +52 -0.00290303 +53 -0.003990534 +54 -0.006414472 +55 -0.00883841 +56 -0.009477093 +57 -0.01293177 +58 -0.01638644 +59 -0.01643215 +Maximum potential change = 0.0005546128 +Maximum charge distribution change = 0.001866543 + +Current early stop count is: 0 + +Starting outer iteration number: 781 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.00003 +2 3.996623 +3 0 +4 4.00054 +5 3.996054 +6 0 +7 4.001208 +8 3.995234 +9 0 +10 4.002827 +11 3.994069 +12 0 +13 4.00388 +14 3.99252 +15 0 +16 4.00523 +17 3.990477 +18 0 +19 4.007697 +20 3.987248 +21 0 +22 4.0116 +23 3.98119 +24 0 +25 4.015641 +26 3.968245 +27 0 +28 4.019059 +29 3.935782 +30 0 +31 4.018042 +32 3.816732 +33 0 +34 4.004411 +35 3.016814 +36 0 +37 32.82151 +38 14.25881 +39 28.66467 +40 0 +41 14.10157 +42 28.60097 +43 0 +44 13.85861 +45 28.46501 +46 0 +47 13.787 +48 28.41857 +49 0 +50 13.80122 +51 28.4185 +52 0 +53 13.81095 +54 28.4187 +55 0 +56 13.82809 +57 28.42897 +58 0 +59 13.83413 +60 28.44572 + +Charge difference profile (A^-1): +1 -0.00118153 +2 0.002175136 +3 0 +4 -0.001683196 +5 0.002730963 +6 0 +7 -0.002359408 +8 0.003564172 +9 0 +10 -0.003970072 +11 0.004715525 +12 0 +13 -0.005031954 +14 0.006278444 +15 0 +16 -0.006372532 +17 0.008308337 +18 0 +19 -0.008848232 +20 0.01155089 +21 0 +22 -0.01274297 +23 0.017595 +24 0 +25 -0.0167931 +26 0.03055337 +27 0 +28 -0.02020171 +29 0.06300286 +30 0 +31 -0.01919372 +32 0.1820671 +33 0 +34 -0.0055536 +35 0.9819706 +36 0 +37 -4.398936 +38 -0.4425056 +39 -0.2392772 +40 0 +41 -0.2912245 +42 -0.1784025 +43 0 +44 -0.04230638 +45 -0.03961857 +46 0 +47 0.02334736 +48 0.004003329 +49 0 +50 0.01508133 +51 0.006884192 +52 0 +53 -0.0006001138 +54 0.003873725 +55 0 +56 -0.0117912 +57 -0.003585369 +58 0 +59 -0.02378437 +60 -0.02315197 + + +Inner cycle number 1: +Max det_pot = 0.004299684 + +Inner cycle number 2: +Max det_pot = 0.0008696814 + +Inner cycle number 3: +Max det_pot = 0.000785534 + +Inner cycle number 4: +Max det_pot = 0.0007093009 + +Inner cycle number 5: +Max det_pot = 0.0006402633 + +Inner cycle number 6: +Max det_pot = 0.0005777788 + +Inner cycle number 7: +Max det_pot = 0.0005212565 + +Inner cycle number 8: +Max det_pot = 0.0004920612 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006623999 +1 0.0007531405 +2 0.0007395285 +3 0.0008096388 +4 0.001114027 +5 0.001266035 +6 0.001510557 +7 0.002066112 +8 0.002398707 +9 0.002832597 +10 0.003745597 +11 0.00431194 +12 0.004963207 +13 0.006175343 +14 0.006792399 +15 0.007397072 +16 0.008591212 +17 0.008686518 +18 0.008487176 +19 0.00885104 +20 0.007079001 +21 0.004391132 +22 0.002092539 +23 -0.00432561 +24 -0.01278903 +25 -0.02143217 +26 -0.03774794 +27 -0.05784313 +28 -0.07920206 +29 -0.1146253 +30 -0.1560454 +31 -0.2005696 +32 -0.2747813 +33 -0.3571009 +34 -0.4455753 +35 -0.6568915 +36 -1.021412 +37 -0.736609 +38 -0.454411 +39 -0.3441462 +40 -0.2338813 +41 -0.126503 +42 -0.08445199 +43 -0.04240094 +44 -0.01528639 +45 -0.005641983 +46 0.004002419 +47 0.004875327 +48 0.004280116 +49 0.003684905 +50 0.0009902381 +51 -0.0009549907 +52 -0.002900219 +53 -0.003991333 +54 -0.006416865 +55 -0.008842397 +56 -0.009484134 +57 -0.01293968 +58 -0.01639523 +59 -0.01644249 +Maximum potential change = 0.0005537177 +Maximum charge distribution change = 0.001699735 + +Current early stop count is: 0 + +Starting outer iteration number: 782 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000033 +2 3.996623 +3 0 +4 4.000544 +5 3.996054 +6 0 +7 4.001212 +8 3.995235 +9 0 +10 4.002832 +11 3.994071 +12 0 +13 4.003887 +14 3.992523 +15 0 +16 4.005238 +17 3.99048 +18 0 +19 4.007706 +20 3.987252 +21 0 +22 4.01161 +23 3.981193 +24 0 +25 4.01565 +26 3.968243 +27 0 +28 4.019063 +29 3.935767 +30 0 +31 4.018038 +32 3.81669 +33 0 +34 4.004397 +35 3.016737 +36 0 +37 32.82032 +38 14.26029 +39 28.66462 +40 0 +41 14.10184 +42 28.60102 +43 0 +44 13.85865 +45 28.46506 +46 0 +47 13.78702 +48 28.41859 +49 0 +50 13.80121 +51 28.4185 +52 0 +53 13.81093 +54 28.41869 +55 0 +56 13.82808 +57 28.42897 +58 0 +59 13.83412 +60 28.44571 + +Charge difference profile (A^-1): +1 -0.001184725 +2 0.002175161 +3 0 +4 -0.001686685 +5 0.002730787 +6 0 +7 -0.002363441 +8 0.003563454 +9 0 +10 -0.003974964 +11 0.004713772 +12 0 +13 -0.005038298 +14 0.006275624 +15 0 +16 -0.006380686 +17 0.008304534 +18 0 +19 -0.008858026 +20 0.01154668 +21 0 +22 -0.01275327 +23 0.01759217 +24 0 +25 -0.01680171 +26 0.03055604 +27 0 +28 -0.02020539 +29 0.06301784 +30 0 +31 -0.0191893 +32 0.182109 +33 0 +34 -0.005539971 +35 0.982048 +36 0 +37 -4.397751 +38 -0.4439906 +39 -0.2392284 +40 0 +41 -0.2914931 +42 -0.1784489 +43 0 +44 -0.04235308 +45 -0.03966954 +46 0 +47 0.02332813 +48 0.003982735 +49 0 +50 0.01509245 +51 0.006885527 +52 0 +53 -0.0005837556 +54 0.003879561 +55 0 +56 -0.01177793 +57 -0.003578915 +58 0 +59 -0.02377256 +60 -0.02314499 + + +Inner cycle number 1: +Max det_pot = 0.004295018 + +Inner cycle number 2: +Max det_pot = 0.0008685261 + +Inner cycle number 3: +Max det_pot = 0.0007844868 + +Inner cycle number 4: +Max det_pot = 0.0007083523 + +Inner cycle number 5: +Max det_pot = 0.0006394045 + +Inner cycle number 6: +Max det_pot = 0.0005770019 + +Inner cycle number 7: +Max det_pot = 0.0005205539 + +Inner cycle number 8: +Max det_pot = 0.0004917599 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006660354 +1 0.0007568929 +2 0.000743308 +3 0.0008134198 +4 0.001118065 +5 0.001270207 +6 0.001514774 +7 0.002070618 +8 0.002403258 +9 0.002836945 +10 0.003749917 +11 0.004315709 +12 0.004965842 +13 0.006176869 +14 0.006791684 +15 0.007392947 +16 0.008583404 +17 0.008672888 +18 0.008465715 +19 0.008821029 +20 0.007037016 +21 0.004334258 +22 0.002019589 +23 -0.004419196 +24 -0.01290667 +25 -0.02157523 +26 -0.03792123 +27 -0.05804947 +28 -0.07944218 +29 -0.1149025 +30 -0.15636 +31 -0.2009204 +32 -0.2751681 +33 -0.3575187 +34 -0.446018 +35 -0.6573544 +36 -1.02191 +37 -0.7370264 +38 -0.4548504 +39 -0.3445061 +40 -0.2341617 +41 -0.1267096 +42 -0.08460464 +43 -0.04249967 +44 -0.01533814 +45 -0.005674334 +46 0.00398947 +47 0.004874283 +48 0.004282494 +49 0.003690706 +50 0.0009948166 +51 -0.0009512941 +52 -0.002897405 +53 -0.003992126 +54 -0.006419252 +55 -0.008846378 +56 -0.009491167 +57 -0.01294759 +58 -0.016404 +59 -0.01645283 +Maximum potential change = 0.0005529779 +Maximum charge distribution change = 0.001649989 + +Current early stop count is: 0 + +Starting outer iteration number: 783 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000051 +2 3.996637 +3 0 +4 4.000562 +5 3.996067 +6 0 +7 4.001231 +8 3.995249 +9 0 +10 4.002852 +11 3.994086 +12 0 +13 4.003908 +14 3.992538 +15 0 +16 4.005261 +17 3.990496 +18 0 +19 4.007731 +20 3.987268 +21 0 +22 4.011635 +23 3.981208 +24 0 +25 4.015673 +26 3.968252 +27 0 +28 4.019081 +29 3.935763 +30 0 +31 4.018048 +32 3.816659 +33 0 +34 4.004398 +35 3.016671 +36 0 +37 32.89939 +38 14.66653 +39 28.71988 +40 0 +41 14.16586 +42 28.60844 +43 0 +44 13.85906 +45 28.46523 +46 0 +47 13.78761 +48 28.41865 +49 0 +50 13.80125 +51 28.41851 +52 0 +53 13.81094 +54 28.41869 +55 0 +56 13.82807 +57 28.42896 +58 0 +59 13.83411 +60 28.44571 + +Charge difference profile (A^-1): +1 -0.001202802 +2 0.002161956 +3 0 +4 -0.001705055 +5 0.002717747 +6 0 +7 -0.002382292 +8 0.003550116 +9 0 +10 -0.003994695 +11 0.004699121 +12 0 +13 -0.005059458 +14 0.006260142 +15 0 +16 -0.006403583 +17 0.008288541 +18 0 +19 -0.00888258 +20 0.01153045 +21 0 +22 -0.01277833 +23 0.01757701 +24 0 +25 -0.01682498 +26 0.03054659 +27 0 +28 -0.02022352 +29 0.06302148 +30 0 +31 -0.01919926 +32 0.1821397 +33 0 +34 -0.005541008 +35 0.9821136 +36 0 +37 -4.476817 +38 -0.8502267 +39 -0.2944946 +40 0 +41 -0.3555125 +42 -0.1858705 +43 0 +44 -0.04275669 +45 -0.03983842 +46 0 +47 0.02273688 +48 0.003923648 +49 0 +50 0.01504693 +51 0.006880068 +52 0 +53 -0.000590565 +54 0.003883537 +55 0 +56 -0.01176478 +57 -0.003572507 +58 0 +59 -0.02376105 +60 -0.02313804 + + +Inner cycle number 1: +Max det_pot = 0.00429208 + +Inner cycle number 2: +Max det_pot = 0.001336361 + +Inner cycle number 3: +Max det_pot = 0.001209406 + +Inner cycle number 4: +Max det_pot = 0.001093935 + +Inner cycle number 5: +Max det_pot = 0.0009890163 + +Inner cycle number 6: +Max det_pot = 0.0008937709 + +Inner cycle number 7: +Max det_pot = 0.0008073791 + +Inner cycle number 8: +Max det_pot = 0.0007290767 + +Inner cycle number 9: +Max det_pot = 0.0006581547 + +Inner cycle number 10: +Max det_pot = 0.000593957 + +Inner cycle number 11: +Max det_pot = 0.0005358787 + +Inner cycle number 12: +Max det_pot = 0.0004833631 +... converged at inner iteration number: 12 + +Converged potential from Poisson solver (V): +0 0.0006695835 +1 0.0007616527 +2 0.0007489437 +3 0.0008172047 +4 0.0011232 +5 0.001276425 +6 0.001519001 +7 0.002076348 +8 0.00241004 +9 0.002841302 +10 0.003755383 +11 0.004321322 +12 0.004968444 +13 0.006178684 +14 0.006790606 +15 0.007388633 +16 0.0085731 +17 0.008652543 +18 0.008443673 +19 0.008781971 +20 0.006974351 +21 0.004276 +22 0.001924984 +23 -0.004558944 +24 -0.01302711 +25 -0.02176052 +26 -0.0381802 +27 -0.05826075 +28 -0.07975329 +29 -0.1153172 +30 -0.1566825 +31 -0.2013765 +32 -0.2757468 +33 -0.357946 +34 -0.4465826 +35 -0.6579642 +36 -1.022597 +37 -0.7380606 +38 -0.4554546 +39 -0.3450295 +40 -0.2346044 +41 -0.1269812 +42 -0.08480439 +43 -0.04262758 +44 -0.01540503 +45 -0.005716528 +46 0.003971976 +47 0.004872878 +48 0.004285488 +49 0.003698098 +50 0.001000714 +51 -0.0009465438 +52 -0.002893802 +53 -0.00399314 +54 -0.00642232 +55 -0.0088515 +56 -0.009500223 +57 -0.01295776 +58 -0.0164153 +59 -0.01646615 +Maximum potential change = 0.001080609 +Maximum charge distribution change = 0.4513735 + +Current early stop count is: 1 + +Starting outer iteration number: 784 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000038 +2 3.996624 +3 0 +4 4.000549 +5 3.996055 +6 0 +7 4.001218 +8 3.995238 +9 0 +10 4.00284 +11 3.994075 +12 0 +13 4.003899 +14 3.992529 +15 0 +16 4.005255 +17 3.990488 +18 0 +19 4.00773 +20 3.987257 +21 0 +22 4.011639 +23 3.981189 +24 0 +25 4.015683 +26 3.96822 +27 0 +28 4.019096 +29 3.935708 +30 0 +31 4.018065 +32 3.816562 +33 0 +34 4.004408 +35 3.016536 +36 0 +37 32.82451 +38 14.29666 +39 28.66953 +40 0 +41 14.1079 +42 28.60183 +43 0 +44 13.85883 +45 28.46519 +46 0 +47 13.7871 +48 28.41864 +49 0 +50 13.80118 +51 28.4185 +52 0 +53 13.81089 +54 28.41868 +55 0 +56 13.82805 +57 28.42895 +58 0 +59 13.83409 +60 28.4457 + +Charge difference profile (A^-1): +1 -0.001189262 +2 0.002175022 +3 0 +4 -0.001691832 +5 0.002729803 +6 0 +7 -0.00236982 +8 0.003561066 +9 0 +10 -0.003983241 +11 0.004709514 +12 0 +13 -0.005050187 +14 0.006269453 +15 0 +16 -0.006397755 +17 0.008297259 +18 0 +19 -0.00888122 +20 0.01154133 +21 0 +22 -0.01278225 +23 0.0175954 +24 0 +25 -0.01683475 +26 0.03057894 +27 0 +28 -0.0202384 +29 0.06307707 +30 0 +31 -0.01921613 +32 0.1822371 +33 0 +34 -0.005551337 +35 0.9822488 +36 0 +37 -4.401938 +38 -0.4803611 +39 -0.2441446 +40 0 +41 -0.2975537 +42 -0.1792615 +43 0 +44 -0.04253158 +45 -0.03980131 +46 0 +47 0.02324328 +48 0.003933394 +49 0 +50 0.01512024 +51 0.006889109 +52 0 +53 -0.0005426688 +54 0.00389339 +55 0 +56 -0.01174651 +57 -0.003564465 +58 0 +59 -0.02374711 +60 -0.02312949 + + +Inner cycle number 1: +Max det_pot = 0.004419157 + +Inner cycle number 2: +Max det_pot = 0.0008717238 + +Inner cycle number 3: +Max det_pot = 0.0007873856 + +Inner cycle number 4: +Max det_pot = 0.0007109789 + +Inner cycle number 5: +Max det_pot = 0.000641783 + +Inner cycle number 6: +Max det_pot = 0.0005791544 + +Inner cycle number 7: +Max det_pot = 0.0005225008 + +Inner cycle number 8: +Max det_pot = 0.0004786581 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.000673333 +1 0.0007652924 +2 0.000752444 +3 0.000821117 +4 0.001127115 +5 0.001280283 +6 0.001523352 +7 0.002080704 +8 0.002414235 +9 0.002845767 +10 0.003759532 +11 0.004324761 +12 0.004971103 +13 0.006180065 +14 0.006789833 +15 0.007384257 +16 0.008565332 +17 0.00863972 +18 0.008421346 +19 0.008752548 +20 0.006935163 +21 0.0042171 +22 0.00185381 +23 -0.004646002 +24 -0.01314866 +25 -0.0218997 +26 -0.03834105 +27 -0.05847362 +28 -0.07998636 +29 -0.115574 +30 -0.1570067 +31 -0.201716 +32 -0.2761043 +33 -0.3583753 +34 -0.4470095 +35 -0.6584108 +36 -1.023078 +37 -0.7384491 +38 -0.4558806 +39 -0.3453774 +40 -0.2348743 +41 -0.1271819 +42 -0.08495278 +43 -0.04272365 +44 -0.01545546 +45 -0.005748067 +46 0.003959329 +47 0.004871806 +48 0.004287765 +49 0.003703723 +50 0.001005164 +51 -0.0009429434 +52 -0.00289105 +53 -0.003993895 +54 -0.006424622 +55 -0.008855349 +56 -0.009507037 +57 -0.01296542 +58 -0.01642381 +59 -0.01647617 +Maximum potential change = 0.0005550285 +Maximum charge distribution change = 0.4109618 + +Current early stop count is: 2 + +Starting outer iteration number: 785 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000039 +2 3.996622 +3 0 +4 4.00055 +5 3.996054 +6 0 +7 4.00122 +8 3.995237 +9 0 +10 4.002843 +11 3.994076 +12 0 +13 4.003903 +14 3.992531 +15 0 +16 4.005261 +17 3.990491 +18 0 +19 4.007737 +20 3.987261 +21 0 +22 4.011648 +23 3.981192 +24 0 +25 4.015689 +26 3.968217 +27 0 +28 4.019097 +29 3.935693 +30 0 +31 4.018057 +32 3.81652 +33 0 +34 4.004391 +35 3.01646 +36 0 +37 32.81476 +38 14.25485 +39 28.66363 +40 0 +41 14.10139 +42 28.60111 +43 0 +44 13.85885 +45 28.46523 +46 0 +47 13.78706 +48 28.41865 +49 0 +50 13.80116 +51 28.4185 +52 0 +53 13.81087 +54 28.41867 +55 0 +56 13.82803 +57 28.42895 +58 0 +59 13.83408 +60 28.44569 + +Charge difference profile (A^-1): +1 -0.00119042 +2 0.002176355 +3 0 +4 -0.001693327 +5 0.002730734 +6 0 +7 -0.002371894 +8 0.003561298 +9 0 +10 -0.003986174 +11 0.004708796 +12 0 +13 -0.005054611 +14 0.006267527 +15 0 +16 -0.006404038 +17 0.008294051 +18 0 +19 -0.008889122 +20 0.01153752 +21 0 +22 -0.01279053 +23 0.01759304 +24 0 +25 -0.01684111 +26 0.03058184 +27 0 +28 -0.02023943 +29 0.06309194 +30 0 +31 -0.0192084 +32 0.182279 +33 0 +34 -0.005533585 +35 0.9823252 +36 0 +37 -4.392186 +38 -0.4385473 +39 -0.2382393 +40 0 +41 -0.2910387 +42 -0.1785416 +43 0 +44 -0.04255072 +45 -0.03984263 +46 0 +47 0.02328655 +48 0.00391636 +49 0 +50 0.01513881 +51 0.006891369 +52 0 +53 -0.0005223992 +54 0.003899707 +55 0 +56 -0.01173262 +57 -0.003557856 +58 0 +59 -0.02373517 +60 -0.02312237 + + +Inner cycle number 1: +Max det_pot = 0.004397052 + +Inner cycle number 2: +Max det_pot = 0.0008647118 + +Inner cycle number 3: +Max det_pot = 0.0007810281 + +Inner cycle number 4: +Max det_pot = 0.0007052189 + +Inner cycle number 5: +Max det_pot = 0.0006365676 + +Inner cycle number 6: +Max det_pot = 0.0005744349 + +Inner cycle number 7: +Max det_pot = 0.0005182324 + +Inner cycle number 8: +Max det_pot = 0.0004798228 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006770586 +1 0.0007690368 +2 0.0007561491 +3 0.0008250051 +4 0.001131141 +5 0.001284364 +6 0.001527673 +7 0.002085178 +8 0.002418666 +9 0.002850192 +10 0.003763781 +11 0.004328378 +12 0.004973712 +13 0.006181444 +14 0.006788969 +15 0.007379836 +16 0.008557257 +17 0.008626065 +18 0.008399023 +19 0.008722129 +20 0.006893558 +21 0.00415835 +22 0.001780353 +23 -0.004738315 +24 -0.01326976 +25 -0.02204321 +26 -0.03851149 +27 -0.05868552 +28 -0.0802266 +29 -0.1158461 +30 -0.1573292 +31 -0.2020661 +32 -0.2764829 +33 -0.3588021 +34 -0.4474487 +35 -0.6588705 +36 -1.023573 +37 -0.7388553 +38 -0.4563195 +39 -0.3457364 +40 -0.2351532 +41 -0.1273887 +42 -0.08510569 +43 -0.04282266 +44 -0.01550747 +45 -0.005780606 +46 0.003946254 +47 0.004870678 +48 0.004290093 +49 0.003709508 +50 0.001009747 +51 -0.0009392331 +52 -0.002888213 +53 -0.003994666 +54 -0.006426986 +55 -0.008859306 +56 -0.009514047 +57 -0.0129733 +58 -0.01643256 +59 -0.01648647 +Maximum potential change = 0.0005505363 +Maximum charge distribution change = 0.04645987 + +Current early stop count is: 0 + +Starting outer iteration number: 786 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000041 +2 3.996622 +3 0 +4 4.000553 +5 3.996055 +6 0 +7 4.001224 +8 3.995238 +9 0 +10 4.002848 +11 3.994078 +12 0 +13 4.003909 +14 3.992534 +15 0 +16 4.005269 +17 3.990496 +18 0 +19 4.007746 +20 3.987267 +21 0 +22 4.011656 +23 3.981196 +24 0 +25 4.015696 +26 3.968217 +27 0 +28 4.019097 +29 3.935682 +30 0 +31 4.018047 +32 3.816483 +33 0 +34 4.004371 +35 3.016389 +36 0 +37 32.81216 +38 14.24919 +39 28.66261 +40 0 +41 14.10053 +42 28.60103 +43 0 +44 13.85889 +45 28.46528 +46 0 +47 13.78707 +48 28.41867 +49 0 +50 13.80115 +51 28.4185 +52 0 +53 13.81085 +54 28.41866 +55 0 +56 13.82802 +57 28.42894 +58 0 +59 13.83407 +60 28.44569 + +Charge difference profile (A^-1): +1 -0.001192951 +2 0.002176361 +3 0 +4 -0.001696202 +5 0.002730335 +6 0 +7 -0.002375335 +8 0.003560195 +9 0 +10 -0.003990455 +11 0.004706739 +12 0 +13 -0.005060318 +14 0.006264226 +15 0 +16 -0.006411467 +17 0.008289341 +18 0 +19 -0.008897919 +20 0.01153193 +21 0 +22 -0.01279927 +23 0.01758841 +24 0 +25 -0.01684727 +26 0.03058167 +27 0 +28 -0.02023941 +29 0.06310267 +30 0 +31 -0.01919878 +32 0.1823155 +33 0 +34 -0.005513859 +35 0.9823961 +36 0 +37 -4.389587 +38 -0.432892 +39 -0.2372183 +40 0 +41 -0.2901835 +42 -0.178458 +43 0 +44 -0.04259126 +45 -0.03989155 +46 0 +47 0.02327733 +48 0.003896344 +49 0 +50 0.01515098 +51 0.006892805 +52 0 +53 -0.0005055672 +54 0.003905577 +55 0 +56 -0.01171933 +57 -0.003551405 +58 0 +59 -0.02372336 +60 -0.0231154 + + +Inner cycle number 1: +Max det_pot = 0.004377204 + +Inner cycle number 2: +Max det_pot = 0.0008625689 + +Inner cycle number 3: +Max det_pot = 0.0007790856 + +Inner cycle number 4: +Max det_pot = 0.0007034591 + +Inner cycle number 5: +Max det_pot = 0.0006349745 + +Inner cycle number 6: +Max det_pot = 0.0005729934 + +Inner cycle number 7: +Max det_pot = 0.0005169288 + +Inner cycle number 8: +Max det_pot = 0.000480801 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.000680772 +1 0.0007727789 +2 0.0007598608 +3 0.0008288761 +4 0.001135163 +5 0.00128845 +6 0.001531971 +7 0.002089643 +8 0.002423095 +9 0.002854584 +10 0.003768009 +11 0.004331976 +12 0.004976274 +13 0.006182778 +14 0.006788046 +15 0.007375358 +16 0.008549103 +17 0.008612284 +18 0.008376658 +19 0.008691592 +20 0.006851721 +21 0.004099634 +22 0.001706748 +23 -0.004830998 +24 -0.01339064 +25 -0.02218687 +26 -0.03868245 +27 -0.05889685 +28 -0.08046691 +29 -0.1161188 +30 -0.1576507 +31 -0.202416 +32 -0.2768621 +33 -0.359227 +34 -0.4478878 +35 -0.6593298 +36 -1.024067 +37 -0.7392605 +38 -0.456758 +39 -0.346095 +40 -0.235432 +41 -0.1275956 +42 -0.08525866 +43 -0.04292173 +44 -0.01555955 +45 -0.005813205 +46 0.003933135 +47 0.004869524 +48 0.004292405 +49 0.003715285 +50 0.001014331 +51 -0.0009355199 +52 -0.002885371 +53 -0.00399543 +54 -0.006429343 +55 -0.008863256 +56 -0.009521049 +57 -0.01298117 +58 -0.0164413 +59 -0.01649677 +Maximum potential change = 0.0005491635 +Maximum charge distribution change = 0.006283633 + +Current early stop count is: 0 + +Starting outer iteration number: 787 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000044 +2 3.996622 +3 0 +4 4.000556 +5 3.996055 +6 0 +7 4.001227 +8 3.99524 +9 0 +10 4.002852 +11 3.99408 +12 0 +13 4.003914 +14 3.992538 +15 0 +16 4.005276 +17 3.9905 +18 0 +19 4.007755 +20 3.987272 +21 0 +22 4.011665 +23 3.981201 +24 0 +25 4.015702 +26 3.968217 +27 0 +28 4.019097 +29 3.935672 +30 0 +31 4.018038 +32 3.816447 +33 0 +34 4.004352 +35 3.016318 +36 0 +37 32.81032 +38 14.24738 +39 28.6621 +40 0 +41 14.10027 +42 28.60101 +43 0 +44 13.85893 +45 28.46533 +46 0 +47 13.78709 +48 28.41869 +49 0 +50 13.80114 +51 28.41849 +52 0 +53 13.81084 +54 28.41866 +55 0 +56 13.82801 +57 28.42893 +58 0 +59 13.83406 +60 28.44568 + +Charge difference profile (A^-1): +1 -0.001195572 +2 0.002176199 +3 0 +4 -0.001699166 +5 0.002729751 +6 0 +7 -0.002378866 +8 0.003558898 +9 0 +10 -0.003994821 +11 0.004704498 +12 0 +13 -0.005066108 +14 0.00626074 +15 0 +16 -0.006418977 +17 0.008284437 +18 0 +19 -0.008906799 +20 0.01152615 +21 0 +22 -0.0128081 +23 0.01758364 +24 0 +25 -0.01685356 +26 0.03058138 +27 0 +28 -0.0202396 +29 0.06311329 +30 0 +31 -0.0191895 +32 0.1823517 +33 0 +34 -0.005494667 +35 0.9824668 +36 0 +37 -4.38775 +38 -0.4310757 +39 -0.236713 +40 0 +41 -0.2899269 +42 -0.1784407 +43 0 +44 -0.04263352 +45 -0.03994116 +46 0 +47 0.02326245 +48 0.003876 +49 0 +50 0.01516242 +51 0.006894143 +52 0 +53 -0.0004891388 +54 0.003911391 +55 0 +56 -0.01170611 +57 -0.003544967 +58 0 +59 -0.02371157 +60 -0.02310844 + + +Inner cycle number 1: +Max det_pot = 0.004359429 + +Inner cycle number 2: +Max det_pot = 0.0008609464 + +Inner cycle number 3: +Max det_pot = 0.000777615 + +Inner cycle number 4: +Max det_pot = 0.000702127 + +Inner cycle number 5: +Max det_pot = 0.0006337685 + +Inner cycle number 6: +Max det_pot = 0.0005719023 + +Inner cycle number 7: +Max det_pot = 0.000515942 + +Inner cycle number 8: +Max det_pot = 0.0004816162 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006844746 +1 0.0007765185 +2 0.0007635782 +3 0.0008327319 +4 0.001139181 +5 0.00129254 +6 0.001536249 +7 0.002094096 +8 0.002427521 +9 0.002858945 +10 0.003772214 +11 0.004335552 +12 0.004978791 +13 0.006184069 +14 0.006787066 +15 0.007370822 +16 0.008540871 +17 0.008598381 +18 0.008354242 +19 0.008660936 +20 0.006809665 +21 0.004040932 +22 0.001632994 +23 -0.004924024 +24 -0.01351133 +25 -0.02233067 +26 -0.03885387 +27 -0.05910768 +28 -0.08070729 +29 -0.116392 +30 -0.1579711 +31 -0.2027659 +32 -0.2772418 +33 -0.3596503 +34 -0.4483267 +35 -0.6597887 +36 -1.02456 +37 -0.7396649 +38 -0.4571961 +39 -0.3464534 +40 -0.2357107 +41 -0.1278025 +42 -0.08541167 +43 -0.04302088 +44 -0.0156117 +45 -0.005845864 +46 0.003919972 +47 0.004868344 +48 0.004294699 +49 0.003721055 +50 0.001018917 +51 -0.0009318039 +52 -0.002882524 +53 -0.003996188 +54 -0.006431694 +55 -0.0088672 +56 -0.009528045 +57 -0.01298904 +58 -0.01645003 +59 -0.01650706 +Maximum potential change = 0.0005481243 +Maximum charge distribution change = 0.002040944 + +Current early stop count is: 0 + +Starting outer iteration number: 788 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000047 +2 3.996622 +3 0 +4 4.000559 +5 3.996055 +6 0 +7 4.001231 +8 3.995241 +9 0 +10 4.002856 +11 3.994082 +12 0 +13 4.00392 +14 3.992541 +15 0 +16 4.005284 +17 3.990505 +18 0 +19 4.007764 +20 3.987278 +21 0 +22 4.011674 +23 3.981205 +24 0 +25 4.015708 +26 3.968217 +27 0 +28 4.019097 +29 3.93566 +30 0 +31 4.018029 +32 3.816409 +33 0 +34 4.004333 +35 3.016246 +36 0 +37 32.80859 +38 14.24602 +39 28.66166 +40 0 +41 14.10009 +42 28.601 +43 0 +44 13.85898 +45 28.46538 +46 0 +47 13.7871 +48 28.41871 +49 0 +50 13.80113 +51 28.41849 +52 0 +53 13.81082 +54 28.41865 +55 0 +56 13.82799 +57 28.42893 +58 0 +59 13.83405 +60 28.44567 + +Charge difference profile (A^-1): +1 -0.001198177 +2 0.00217622 +3 0 +4 -0.001702109 +5 0.002729431 +6 0 +7 -0.002382371 +8 0.003557935 +9 0 +10 -0.003999163 +11 0.004702554 +12 0 +13 -0.005071874 +14 0.006257602 +15 0 +16 -0.006426463 +17 0.00828002 +18 0 +19 -0.008915675 +20 0.01152099 +21 0 +22 -0.01281699 +23 0.01757951 +24 0 +25 -0.01685998 +26 0.03058195 +27 0 +28 -0.02024006 +29 0.06312506 +30 0 +31 -0.01918068 +32 0.1823894 +33 0 +34 -0.00547614 +35 0.9825387 +36 0 +37 -4.386018 +38 -0.4297181 +39 -0.23627 +40 0 +41 -0.2897413 +42 -0.1784312 +43 0 +44 -0.0426758 +45 -0.03999082 +46 0 +47 0.02324689 +48 0.003855602 +49 0 +50 0.01517378 +51 0.006895461 +52 0 +53 -0.0004727358 +54 0.003917204 +55 0 +56 -0.01169284 +57 -0.003538512 +58 0 +59 -0.02369976 +60 -0.0231015 + + +Inner cycle number 1: +Max det_pot = 0.004343457 + +Inner cycle number 2: +Max det_pot = 0.0008593969 + +Inner cycle number 3: +Max det_pot = 0.0007762104 + +Inner cycle number 4: +Max det_pot = 0.0007008547 + +Inner cycle number 5: +Max det_pot = 0.0006326167 + +Inner cycle number 6: +Max det_pot = 0.0005708602 + +Inner cycle number 7: +Max det_pot = 0.0005149997 + +Inner cycle number 8: +Max det_pot = 0.0004822884 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006881673 +1 0.0007802562 +2 0.0007673004 +3 0.0008365742 +4 0.001143194 +5 0.001296632 +6 0.001540507 +7 0.00209854 +8 0.002431941 +9 0.002863278 +10 0.003776398 +11 0.004339107 +12 0.004981264 +13 0.006185315 +14 0.006786029 +15 0.007366227 +16 0.008532561 +17 0.008584359 +18 0.008331771 +19 0.008630162 +20 0.0067674 +21 0.003982224 +22 0.001559092 +23 -0.005017367 +24 -0.01363189 +25 -0.02247461 +26 -0.03902572 +27 -0.05931809 +28 -0.08094773 +29 -0.1166657 +30 -0.1582906 +31 -0.2031156 +32 -0.2776219 +33 -0.3600721 +34 -0.4487653 +35 -0.660247 +36 -1.025053 +37 -0.7400687 +38 -0.4576337 +39 -0.3468115 +40 -0.2359892 +41 -0.1280094 +42 -0.08556473 +43 -0.04312009 +44 -0.01566393 +45 -0.005878583 +46 0.003906765 +47 0.004867139 +48 0.004296978 +49 0.003726816 +50 0.001023503 +51 -0.000928085 +52 -0.002879673 +53 -0.003996939 +54 -0.006434038 +55 -0.008871137 +56 -0.009535034 +57 -0.01299689 +58 -0.01645876 +59 -0.01651735 +Maximum potential change = 0.0005471318 +Maximum charge distribution change = 0.001924557 + +Current early stop count is: 0 + +Starting outer iteration number: 789 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000049 +2 3.996622 +3 0 +4 4.000562 +5 3.996055 +6 0 +7 4.001234 +8 3.995241 +9 0 +10 4.002861 +11 3.994084 +12 0 +13 4.003926 +14 3.992544 +15 0 +16 4.005291 +17 3.990509 +18 0 +19 4.007773 +20 3.987282 +21 0 +22 4.011683 +23 3.981209 +24 0 +25 4.015715 +26 3.968215 +27 0 +28 4.019098 +29 3.935647 +30 0 +31 4.018021 +32 3.81637 +33 0 +34 4.004315 +35 3.016173 +36 0 +37 32.80694 +38 14.24475 +39 28.66123 +40 0 +41 14.09992 +42 28.60099 +43 0 +44 13.85902 +45 28.46543 +46 0 +47 13.78712 +48 28.41873 +49 0 +50 13.80112 +51 28.41849 +52 0 +53 13.8108 +54 28.41865 +55 0 +56 13.82798 +57 28.42892 +58 0 +59 13.83404 +60 28.44566 + +Charge difference profile (A^-1): +1 -0.001200767 +2 0.002176489 +3 0 +4 -0.00170503 +5 0.002729459 +6 0 +7 -0.002385849 +8 0.003557405 +9 0 +10 -0.004003481 +11 0.004700993 +12 0 +13 -0.005077614 +14 0.006254909 +15 0 +16 -0.006433924 +17 0.008276212 +18 0 +19 -0.008924542 +20 0.01151658 +21 0 +22 -0.01282591 +23 0.01757613 +24 0 +25 -0.01686653 +26 0.03058351 +27 0 +28 -0.02024076 +29 0.06313815 +30 0 +31 -0.01917226 +32 0.1824286 +33 0 +34 -0.005458205 +35 0.982612 +36 0 +37 -4.384374 +38 -0.4284518 +39 -0.235845 +40 0 +41 -0.2895696 +42 -0.1784236 +43 0 +44 -0.04271795 +45 -0.0400405 +46 0 +47 0.02323124 +48 0.003835178 +49 0 +50 0.01518512 +51 0.006896759 +52 0 +53 -0.0004562886 +54 0.003923027 +55 0 +56 -0.01167949 +57 -0.003532029 +58 0 +59 -0.0236879 +60 -0.02309455 + + +Inner cycle number 1: +Max det_pot = 0.004329045 + +Inner cycle number 2: +Max det_pot = 0.0008579087 + +Inner cycle number 3: +Max det_pot = 0.0007748615 + +Inner cycle number 4: +Max det_pot = 0.0006996329 + +Inner cycle number 5: +Max det_pot = 0.0006315106 + +Inner cycle number 6: +Max det_pot = 0.0005698595 + +Inner cycle number 7: +Max det_pot = 0.0005140948 + +Inner cycle number 8: +Max det_pot = 0.0004828354 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006918512 +1 0.0007839929 +2 0.0007710266 +3 0.0008404045 +4 0.001147204 +5 0.001300725 +6 0.001544749 +7 0.002102975 +8 0.002436357 +9 0.002867583 +10 0.003780561 +11 0.004342639 +12 0.004983695 +13 0.006186519 +14 0.006784936 +15 0.007361574 +16 0.008524175 +17 0.008570223 +18 0.008309238 +19 0.008599272 +20 0.006724937 +21 0.003923497 +22 0.001485044 +23 -0.005111009 +24 -0.01375233 +25 -0.02261869 +26 -0.03919796 +27 -0.05952813 +28 -0.08118823 +29 -0.1169399 +30 -0.1586094 +31 -0.2034651 +32 -0.2780023 +33 -0.3604926 +34 -0.4492036 +35 -0.6607048 +36 -1.025544 +37 -0.7404718 +38 -0.458071 +39 -0.3471693 +40 -0.2362676 +41 -0.1282163 +42 -0.08571784 +43 -0.04321936 +44 -0.01571624 +45 -0.005911362 +46 0.003893513 +47 0.004865908 +48 0.004299239 +49 0.00373257 +50 0.001028091 +51 -0.0009243632 +52 -0.002876818 +53 -0.003997684 +54 -0.006436376 +55 -0.008875068 +56 -0.009542015 +57 -0.01300474 +58 -0.01646747 +59 -0.01652762 +Maximum potential change = 0.0005461786 +Maximum charge distribution change = 0.001825813 + +Current early stop count is: 0 + +Starting outer iteration number: 790 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000052 +2 3.996622 +3 0 +4 4.000565 +5 3.996055 +6 0 +7 4.001238 +8 3.995242 +9 0 +10 4.002865 +11 3.994085 +12 0 +13 4.003932 +14 3.992546 +15 0 +16 4.005299 +17 3.990512 +18 0 +19 4.007782 +20 3.987286 +21 0 +22 4.011692 +23 3.981212 +24 0 +25 4.015722 +26 3.968213 +27 0 +28 4.019099 +29 3.935633 +30 0 +31 4.018013 +32 3.81633 +33 0 +34 4.004298 +35 3.016099 +36 0 +37 32.8092 +38 14.24357 +39 28.66114 +40 0 +41 14.09976 +42 28.60103 +43 0 +44 13.85906 +45 28.46548 +46 0 +47 13.78713 +48 28.41876 +49 0 +50 13.8011 +51 28.41849 +52 0 +53 13.81079 +54 28.41864 +55 0 +56 13.82797 +57 28.42891 +58 0 +59 13.83402 +60 28.44566 + +Charge difference profile (A^-1): +1 -0.001203363 +2 0.002176885 +3 0 +4 -0.001707956 +5 0.002729662 +6 0 +7 -0.002389329 +8 0.00355709 +9 0 +10 -0.004007803 +11 0.004699623 +12 0 +13 -0.005083359 +14 0.006252441 +15 0 +16 -0.006441395 +17 0.008272719 +18 0 +19 -0.008933446 +20 0.01151256 +21 0 +22 -0.01283491 +23 0.01757318 +24 0 +25 -0.01687324 +26 0.03058565 +27 0 +28 -0.02024175 +29 0.063152 +30 0 +31 -0.01916428 +32 0.1824686 +33 0 +34 -0.005440861 +35 0.9826861 +36 0 +37 -4.386627 +38 -0.427267 +39 -0.2357538 +40 0 +41 -0.2894117 +42 -0.1784551 +43 0 +44 -0.04276022 +45 -0.04009484 +46 0 +47 0.02321592 +48 0.003814219 +49 0 +50 0.01519705 +51 0.006898051 +52 0 +53 -0.0004391398 +54 0.003928941 +55 0 +56 -0.0116654 +57 -0.003525423 +58 0 +59 -0.02367529 +60 -0.02308748 + + +Inner cycle number 1: +Max det_pot = 0.004316029 + +Inner cycle number 2: +Max det_pot = 0.0008590252 + +Inner cycle number 3: +Max det_pot = 0.0007758737 + +Inner cycle number 4: +Max det_pot = 0.0007005497 + +Inner cycle number 5: +Max det_pot = 0.0006323405 + +Inner cycle number 6: +Max det_pot = 0.0005706103 + +Inner cycle number 7: +Max det_pot = 0.0005147737 + +Inner cycle number 8: +Max det_pot = 0.000483273 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.000695527 +1 0.0007877287 +2 0.0007747561 +3 0.0008442239 +4 0.001151212 +5 0.001304819 +6 0.001548974 +7 0.002107402 +8 0.002440766 +9 0.002871862 +10 0.003784704 +11 0.004346149 +12 0.004986084 +13 0.00618768 +14 0.006783786 +15 0.007356861 +16 0.008515713 +17 0.008555974 +18 0.008286638 +19 0.008568267 +20 0.006682284 +21 0.003864734 +22 0.001410851 +23 -0.005204928 +24 -0.0138727 +25 -0.0227629 +26 -0.03937055 +27 -0.05973786 +28 -0.08142878 +29 -0.1172144 +30 -0.1589275 +31 -0.2038146 +32 -0.278383 +33 -0.3609119 +34 -0.4496416 +35 -0.6611627 +36 -1.026037 +37 -0.7408743 +38 -0.458508 +39 -0.347527 +40 -0.2365459 +41 -0.1284233 +42 -0.085871 +43 -0.0433187 +44 -0.01576862 +45 -0.005944201 +46 0.003880217 +47 0.004864651 +48 0.004301484 +49 0.003738317 +50 0.00103268 +51 -0.0009206382 +52 -0.002873956 +53 -0.003998422 +54 -0.006438706 +55 -0.008878991 +56 -0.009548989 +57 -0.01301258 +58 -0.01647618 +59 -0.01653788 +Maximum potential change = 0.0005468933 +Maximum charge distribution change = 0.0025033 + +Current early stop count is: 1 + +Starting outer iteration number: 791 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000054 +2 3.996621 +3 0 +4 4.000568 +5 3.996055 +6 0 +7 4.001241 +8 3.995242 +9 0 +10 4.002869 +11 3.994087 +12 0 +13 4.003937 +14 3.992549 +15 0 +16 4.005306 +17 3.990515 +18 0 +19 4.007791 +20 3.98729 +21 0 +22 4.011701 +23 3.981214 +24 0 +25 4.015728 +26 3.96821 +27 0 +28 4.0191 +29 3.935619 +30 0 +31 4.018005 +32 3.816289 +33 0 +34 4.004281 +35 3.016024 +36 0 +37 32.80486 +38 14.24276 +39 28.66055 +40 0 +41 14.09966 +42 28.601 +43 0 +44 13.8591 +45 28.46553 +46 0 +47 13.78715 +48 28.41878 +49 0 +50 13.80109 +51 28.41849 +52 0 +53 13.81077 +54 28.41864 +55 0 +56 13.82795 +57 28.42891 +58 0 +59 13.83401 +60 28.44565 + +Charge difference profile (A^-1): +1 -0.001205974 +2 0.002177349 +3 0 +4 -0.001710887 +5 0.002729961 +6 0 +7 -0.002392813 +8 0.003556892 +9 0 +10 -0.004012127 +11 0.004698353 +12 0 +13 -0.005089103 +14 0.006250097 +15 0 +16 -0.00644886 +17 0.008269408 +18 0 +19 -0.008942337 +20 0.01150877 +21 0 +22 -0.01284393 +23 0.0175705 +24 0 +25 -0.01688001 +26 0.03058815 +27 0 +28 -0.02024288 +29 0.06316637 +30 0 +31 -0.01915656 +32 0.1825093 +33 0 +34 -0.005423902 +35 0.9827607 +36 0 +37 -4.382288 +38 -0.4264546 +39 -0.2351613 +40 0 +41 -0.2893111 +42 -0.1784274 +43 0 +44 -0.04280251 +45 -0.04014116 +46 0 +47 0.02319873 +48 0.003794011 +49 0 +50 0.01520738 +51 0.006899208 +52 0 +53 -0.0004237419 +54 0.003934612 +55 0 +56 -0.01165305 +57 -0.003519096 +58 0 +59 -0.02366444 +60 -0.0230807 + + +Inner cycle number 1: +Max det_pot = 0.004304149 + +Inner cycle number 2: +Max det_pot = 0.0008557334 + +Inner cycle number 3: +Max det_pot = 0.00077289 + +Inner cycle number 4: +Max det_pot = 0.000697847 + +Inner cycle number 5: +Max det_pot = 0.000629894 + +Inner cycle number 6: +Max det_pot = 0.0005683968 + +Inner cycle number 7: +Max det_pot = 0.0005127721 + +Inner cycle number 8: +Max det_pot = 0.0004836145 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0006991954 +1 0.0007914638 +2 0.0007784883 +3 0.0008480334 +4 0.001155217 +5 0.001308914 +6 0.001553185 +7 0.002111822 +8 0.002445168 +9 0.002876116 +10 0.003788827 +11 0.004349634 +12 0.004988432 +13 0.006188799 +14 0.00678258 +15 0.007352088 +16 0.008507175 +17 0.008541617 +18 0.008263967 +19 0.008537146 +20 0.006639449 +21 0.003805925 +22 0.001336512 +23 -0.005299111 +24 -0.01399302 +25 -0.02290725 +26 -0.03954346 +27 -0.05994732 +28 -0.08166938 +29 -0.1174892 +30 -0.159245 +31 -0.2041639 +32 -0.2787639 +33 -0.3613302 +34 -0.4500791 +35 -0.6616195 +36 -1.026527 +37 -0.7412766 +38 -0.4589445 +39 -0.3478843 +40 -0.2368242 +41 -0.1286303 +42 -0.08602421 +43 -0.04341811 +44 -0.01582108 +45 -0.005977101 +46 0.003866875 +47 0.004863368 +48 0.004303711 +49 0.003744054 +50 0.00103727 +51 -0.0009169109 +52 -0.002871092 +53 -0.003999154 +54 -0.006441031 +55 -0.008882908 +56 -0.009555956 +57 -0.01302042 +58 -0.01648488 +59 -0.01654813 +Maximum potential change = 0.0005447853 +Maximum charge distribution change = 0.004822101 + +Current early stop count is: 0 + +Starting outer iteration number: 792 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000057 +2 3.996621 +3 0 +4 4.000571 +5 3.996055 +6 0 +7 4.001245 +8 3.995242 +9 0 +10 4.002873 +11 3.994088 +12 0 +13 4.003943 +14 3.992551 +15 0 +16 4.005313 +17 3.990519 +18 0 +19 4.0078 +20 3.987293 +21 0 +22 4.01171 +23 3.981217 +24 0 +25 4.015735 +26 3.968208 +27 0 +28 4.019101 +29 3.935604 +30 0 +31 4.017997 +32 3.816248 +33 0 +34 4.004264 +35 3.015949 +36 0 +37 32.8025 +38 14.24239 +39 28.66018 +40 0 +41 14.09963 +42 28.601 +43 0 +44 13.85915 +45 28.46558 +46 0 +47 13.78717 +48 28.4188 +49 0 +50 13.80108 +51 28.41849 +52 0 +53 13.81076 +54 28.41863 +55 0 +56 13.82794 +57 28.4289 +58 0 +59 13.834 +60 28.44564 + +Charge difference profile (A^-1): +1 -0.001208482 +2 0.002177921 +3 0 +4 -0.001713717 +5 0.002730368 +6 0 +7 -0.002396195 +8 0.003556799 +9 0 +10 -0.004016347 +11 0.00469719 +12 0 +13 -0.005094746 +14 0.006247866 +15 0 +16 -0.006456229 +17 0.008266221 +18 0 +19 -0.00895115 +20 0.01150514 +21 0 +22 -0.0128529 +23 0.01756801 +24 0 +25 -0.0168868 +26 0.03059092 +27 0 +28 -0.02024411 +29 0.06318108 +30 0 +31 -0.01914907 +32 0.1825504 +33 0 +34 -0.005407287 +35 0.9828356 +36 0 +37 -4.379928 +38 -0.4260864 +39 -0.2347903 +40 0 +41 -0.2892814 +42 -0.1784255 +43 0 +44 -0.04284423 +45 -0.04018969 +46 0 +47 0.02318143 +48 0.00377357 +49 0 +50 0.01521831 +51 0.006900406 +52 0 +53 -0.0004076588 +54 0.003940379 +55 0 +56 -0.01163996 +57 -0.003512649 +58 0 +59 -0.02365284 +60 -0.0230738 + + +Inner cycle number 1: +Max det_pot = 0.004293282 + +Inner cycle number 2: +Max det_pot = 0.0008537746 + +Inner cycle number 3: +Max det_pot = 0.0007711145 + +Inner cycle number 4: +Max det_pot = 0.0006962388 + +Inner cycle number 5: +Max det_pot = 0.0006284382 + +Inner cycle number 6: +Max det_pot = 0.0005670797 + +Inner cycle number 7: +Max det_pot = 0.0005115811 + +Inner cycle number 8: +Max det_pot = 0.0004838716 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007028577 +1 0.0007951984 +2 0.0007822227 +3 0.0008518346 +4 0.00115922 +5 0.001313008 +6 0.001557382 +7 0.002116234 +8 0.002449562 +9 0.002880347 +10 0.00379293 +11 0.004353096 +12 0.00499074 +13 0.006189876 +14 0.006781319 +15 0.007347254 +16 0.008498561 +17 0.008527153 +18 0.008241222 +19 0.008505909 +20 0.006596438 +21 0.003747059 +22 0.001262029 +23 -0.005393541 +24 -0.01411332 +25 -0.02305174 +26 -0.03971667 +27 -0.06015657 +28 -0.08191002 +29 -0.1177643 +30 -0.1595619 +31 -0.204513 +32 -0.2791448 +33 -0.3617474 +34 -0.4505162 +35 -0.6620757 +36 -1.027016 +37 -0.7416791 +38 -0.4593806 +39 -0.3482415 +40 -0.2371024 +41 -0.1288374 +42 -0.08617747 +43 -0.04351759 +44 -0.01587361 +45 -0.00601006 +46 0.003853486 +47 0.00486206 +48 0.004305922 +49 0.003749784 +50 0.001041861 +51 -0.000913181 +52 -0.002868223 +53 -0.003999879 +54 -0.006443349 +55 -0.008886818 +56 -0.009562916 +57 -0.01302824 +58 -0.01649357 +59 -0.01655838 +Maximum potential change = 0.0005435309 +Maximum charge distribution change = 0.002621732 + +Current early stop count is: 0 + +Starting outer iteration number: 793 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.00006 +2 3.99662 +3 0 +4 4.000574 +5 3.996054 +6 0 +7 4.001248 +8 3.995242 +9 0 +10 4.002878 +11 3.994089 +12 0 +13 4.003949 +14 3.992553 +15 0 +16 4.005321 +17 3.990522 +18 0 +19 4.007809 +20 3.987297 +21 0 +22 4.011719 +23 3.981219 +24 0 +25 4.015742 +26 3.968205 +27 0 +28 4.019103 +29 3.935589 +30 0 +31 4.017991 +32 3.816207 +33 0 +34 4.004248 +35 3.015874 +36 0 +37 32.81227 +38 14.2402 +39 28.66059 +40 0 +41 14.09931 +42 28.60109 +43 0 +44 13.85919 +45 28.46564 +46 0 +47 13.78718 +48 28.41882 +49 0 +50 13.80107 +51 28.41849 +52 0 +53 13.81074 +54 28.41862 +55 0 +56 13.82793 +57 28.4289 +58 0 +59 13.83399 +60 28.44564 + +Charge difference profile (A^-1): +1 -0.00121117 +2 0.002178314 +3 0 +4 -0.001716734 +5 0.002730591 +6 0 +7 -0.002399763 +8 0.003556515 +9 0 +10 -0.004020758 +11 0.004695839 +12 0 +13 -0.005100583 +14 0.006245451 +15 0 +16 -0.00646381 +17 0.00826286 +18 0 +19 -0.008960218 +20 0.01150135 +21 0 +22 -0.01286215 +23 0.01756542 +24 0 +25 -0.01689393 +26 0.03059362 +27 0 +28 -0.02024582 +29 0.06319578 +30 0 +31 -0.01914217 +32 0.1825914 +33 0 +34 -0.005391357 +35 0.9829105 +36 0 +37 -4.389699 +38 -0.4239032 +39 -0.2351981 +40 0 +41 -0.2889671 +42 -0.1785155 +43 0 +44 -0.04288867 +45 -0.0402535 +46 0 +47 0.02316555 +48 0.003751057 +49 0 +50 0.01522772 +51 0.006901115 +52 0 +53 -0.0003931669 +54 0.003945861 +55 0 +56 -0.01162852 +57 -0.003506478 +58 0 +59 -0.02364286 +60 -0.02306716 + + +Inner cycle number 1: +Max det_pot = 0.00428343 + +Inner cycle number 2: +Max det_pot = 0.0008599164 + +Inner cycle number 3: +Max det_pot = 0.0007766816 + +Inner cycle number 4: +Max det_pot = 0.0007012815 + +Inner cycle number 5: +Max det_pot = 0.000633003 + +Inner cycle number 6: +Max det_pot = 0.0005712096 + +Inner cycle number 7: +Max det_pot = 0.0005153156 + +Inner cycle number 8: +Max det_pot = 0.0004840558 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007065131 +1 0.0007989317 +2 0.0007859589 +3 0.0008556269 +4 0.00116322 +5 0.001317101 +6 0.001561566 +7 0.002120637 +8 0.002453948 +9 0.002884555 +10 0.003797012 +11 0.004356534 +12 0.004993009 +13 0.00619091 +14 0.006780002 +15 0.007342359 +16 0.008489871 +17 0.008512583 +18 0.008218398 +19 0.008474556 +20 0.006553258 +21 0.003688124 +22 0.0011874 +23 -0.005488207 +24 -0.0142336 +25 -0.02319636 +26 -0.03989015 +27 -0.06036563 +28 -0.08215072 +29 -0.1180397 +30 -0.1598783 +31 -0.204862 +32 -0.2795259 +33 -0.3621637 +34 -0.450953 +35 -0.6625331 +36 -1.027509 +37 -0.74208 +38 -0.4598167 +39 -0.3485986 +40 -0.2373804 +41 -0.1290445 +42 -0.0863308 +43 -0.04361713 +44 -0.01592622 +45 -0.006043083 +46 0.003840054 +47 0.004860724 +48 0.004308114 +49 0.003755504 +50 0.001046453 +51 -0.0009094493 +52 -0.002865352 +53 -0.004000598 +54 -0.006445661 +55 -0.008890724 +56 -0.009569869 +57 -0.01303606 +58 -0.01650225 +59 -0.01656862 +Maximum potential change = 0.0005474634 +Maximum charge distribution change = 0.01085722 + +Current early stop count is: 1 + +Starting outer iteration number: 794 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000062 +2 3.99662 +3 0 +4 4.000577 +5 3.996054 +6 0 +7 4.001252 +8 3.995243 +9 0 +10 4.002882 +11 3.994091 +12 0 +13 4.003955 +14 3.992556 +15 0 +16 4.005328 +17 3.990526 +18 0 +19 4.007818 +20 3.987301 +21 0 +22 4.011728 +23 3.981222 +24 0 +25 4.015749 +26 3.968203 +27 0 +28 4.019105 +29 3.935575 +30 0 +31 4.017984 +32 3.816166 +33 0 +34 4.004233 +35 3.0158 +36 0 +37 32.79958 +38 14.23892 +39 28.65924 +40 0 +41 14.09913 +42 28.60097 +43 0 +44 13.85923 +45 28.46568 +46 0 +47 13.7872 +48 28.41884 +49 0 +50 13.80106 +51 28.41849 +52 0 +53 13.81072 +54 28.41862 +55 0 +56 13.82792 +57 28.42889 +58 0 +59 13.83398 +60 28.44563 + +Charge difference profile (A^-1): +1 -0.00121389 +2 0.002178559 +3 0 +4 -0.001719767 +5 0.002730625 +6 0 +7 -0.002403348 +8 0.003556009 +9 0 +10 -0.004025174 +11 0.004694285 +12 0 +13 -0.005106417 +14 0.006242817 +15 0 +16 -0.006471366 +17 0.008259236 +18 0 +19 -0.008969209 +20 0.01149728 +21 0 +22 -0.01287135 +23 0.0175626 +24 0 +25 -0.016901 +26 0.03059609 +27 0 +28 -0.02024744 +29 0.06321024 +30 0 +31 -0.01913525 +32 0.1826322 +33 0 +34 -0.005375465 +35 0.982985 +36 0 +37 -4.377011 +38 -0.422618 +39 -0.2338509 +40 0 +41 -0.2887848 +42 -0.1783985 +43 0 +44 -0.0429276 +45 -0.0402891 +46 0 +47 0.02315144 +48 0.003732503 +49 0 +50 0.01524025 +51 0.006902719 +52 0 +53 -0.0003754632 +54 0.003951868 +55 0 +56 -0.01161391 +57 -0.003499802 +58 0 +59 -0.02362975 +60 -0.02306002 + + +Inner cycle number 1: +Max det_pot = 0.004274204 + +Inner cycle number 2: +Max det_pot = 0.0008510342 + +Inner cycle number 3: +Max det_pot = 0.0007686307 + +Inner cycle number 4: +Max det_pot = 0.000693989 + +Inner cycle number 5: +Max det_pot = 0.0006264016 + +Inner cycle number 6: +Max det_pot = 0.0005652372 + +Inner cycle number 7: +Max det_pot = 0.000509915 + +Inner cycle number 8: +Max det_pot = 0.0004841749 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007101622 +1 0.0008026633 +2 0.0007896962 +3 0.0008594112 +4 0.001167216 +5 0.001321193 +6 0.001565737 +7 0.002125031 +8 0.002458326 +9 0.00288874 +10 0.003801072 +11 0.004359946 +12 0.004995237 +13 0.006191899 +14 0.00677863 +15 0.007337401 +16 0.008481103 +17 0.008497911 +18 0.008195493 +19 0.008443085 +20 0.006509913 +21 0.003629113 +22 0.001112625 +23 -0.005583097 +24 -0.0143539 +25 -0.02334111 +26 -0.04006388 +27 -0.06057454 +28 -0.08239146 +29 -0.1183153 +30 -0.1601943 +31 -0.2052108 +32 -0.279907 +33 -0.3625791 +34 -0.4513893 +35 -0.662988 +36 -1.027996 +37 -0.7424803 +38 -0.4602519 +39 -0.3489551 +40 -0.2376583 +41 -0.1292516 +42 -0.08648415 +43 -0.04371674 +44 -0.0159789 +45 -0.006076161 +46 0.003826579 +47 0.004859364 +48 0.004310291 +49 0.003761217 +50 0.001051046 +51 -0.000905714 +52 -0.002862474 +53 -0.004001311 +54 -0.006447966 +55 -0.008894622 +56 -0.009576815 +57 -0.01304387 +58 -0.01651093 +59 -0.01657884 +Maximum potential change = 0.000541776 +Maximum charge distribution change = 0.01409781 + +Current early stop count is: 0 + +Starting outer iteration number: 795 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000065 +2 3.99662 +3 0 +4 4.00058 +5 3.996054 +6 0 +7 4.001255 +8 3.995243 +9 0 +10 4.002887 +11 3.994092 +12 0 +13 4.003961 +14 3.992559 +15 0 +16 4.005336 +17 3.99053 +18 0 +19 4.007827 +20 3.987306 +21 0 +22 4.011738 +23 3.981225 +24 0 +25 4.015757 +26 3.9682 +27 0 +28 4.019107 +29 3.935561 +30 0 +31 4.017977 +32 3.816126 +33 0 +34 4.004217 +35 3.015726 +36 0 +37 32.7967 +38 14.23792 +39 28.65874 +40 0 +41 14.099 +42 28.60095 +43 0 +44 13.85927 +45 28.46573 +46 0 +47 13.78721 +48 28.41886 +49 0 +50 13.80105 +51 28.41848 +52 0 +53 13.81071 +54 28.41861 +55 0 +56 13.8279 +57 28.42888 +58 0 +59 13.83397 +60 28.44562 + +Charge difference profile (A^-1): +1 -0.001216702 +2 0.00217859 +3 0 +4 -0.001722901 +5 0.002730386 +6 0 +7 -0.002407036 +8 0.003555174 +9 0 +10 -0.004029694 +11 0.004692432 +12 0 +13 -0.005112361 +14 0.006239857 +15 0 +16 -0.006479049 +17 0.008255215 +18 0 +19 -0.008978361 +20 0.01149277 +21 0 +22 -0.01288071 +23 0.01755941 +24 0 +25 -0.01690831 +26 0.03059814 +27 0 +28 -0.0202494 +29 0.06322422 +30 0 +31 -0.01912877 +32 0.1826724 +33 0 +34 -0.005360111 +35 0.983059 +36 0 +37 -4.374131 +38 -0.4216139 +39 -0.2333534 +40 0 +41 -0.288651 +42 -0.1783816 +43 0 +44 -0.04296876 +45 -0.04033683 +46 0 +47 0.02313564 +48 0.003712198 +49 0 +50 0.01525155 +51 0.006903939 +52 0 +53 -0.0003589876 +54 0.003957663 +55 0 +56 -0.01160047 +57 -0.003493323 +58 0 +59 -0.02361777 +60 -0.02305307 + + +Inner cycle number 1: +Max det_pot = 0.00426567 + +Inner cycle number 2: +Max det_pot = 0.0008487286 + +Inner cycle number 3: +Max det_pot = 0.000766541 + +Inner cycle number 4: +Max det_pot = 0.0006920962 + +Inner cycle number 5: +Max det_pot = 0.0006246882 + +Inner cycle number 6: +Max det_pot = 0.0005636871 + +Inner cycle number 7: +Max det_pot = 0.0005085134 + +Inner cycle number 8: +Max det_pot = 0.0004842376 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007138046 +1 0.0008063925 +2 0.0007934342 +3 0.0008631873 +4 0.001171207 +5 0.001325283 +6 0.001569896 +7 0.002129414 +8 0.002462694 +9 0.002892902 +10 0.003805109 +11 0.004363333 +12 0.004997426 +13 0.006192843 +14 0.006777203 +15 0.00733238 +16 0.008472255 +17 0.008483138 +18 0.008172502 +19 0.008411495 +20 0.006466408 +21 0.003570018 +22 0.001037702 +23 -0.005678203 +24 -0.01447422 +25 -0.023486 +26 -0.04023786 +27 -0.06078333 +28 -0.08263225 +29 -0.118591 +30 -0.1605098 +31 -0.2055595 +32 -0.2802881 +33 -0.3629938 +34 -0.4518251 +35 -0.6634423 +36 -1.028482 +37 -0.7428802 +38 -0.4606867 +39 -0.3493114 +40 -0.237936 +41 -0.1294587 +42 -0.08663755 +43 -0.04381641 +44 -0.01603166 +45 -0.006109299 +46 0.003813059 +47 0.004857978 +48 0.00431245 +49 0.003766922 +50 0.00105564 +51 -0.0009019759 +52 -0.002859592 +53 -0.004002017 +54 -0.006450265 +55 -0.008898513 +56 -0.009583753 +57 -0.01305167 +58 -0.0165196 +59 -0.01658906 +Maximum potential change = 0.0005402997 +Maximum charge distribution change = 0.00320042 + +Current early stop count is: 0 + +Starting outer iteration number: 796 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000068 +2 3.99662 +3 0 +4 4.000583 +5 3.996055 +6 0 +7 4.001259 +8 3.995245 +9 0 +10 4.002891 +11 3.994095 +12 0 +13 4.003967 +14 3.992562 +15 0 +16 4.005344 +17 3.990534 +18 0 +19 4.007836 +20 3.987311 +21 0 +22 4.011747 +23 3.981229 +24 0 +25 4.015764 +26 3.968199 +27 0 +28 4.019109 +29 3.935547 +30 0 +31 4.017971 +32 3.816086 +33 0 +34 4.004202 +35 3.015652 +36 0 +37 32.79492 +38 14.23714 +39 28.65836 +40 0 +41 14.0989 +42 28.60095 +43 0 +44 13.85931 +45 28.46577 +46 0 +47 13.78723 +48 28.41888 +49 0 +50 13.80104 +51 28.41848 +52 0 +53 13.81069 +54 28.41861 +55 0 +56 13.82789 +57 28.42888 +58 0 +59 13.83395 +60 28.44562 + +Charge difference profile (A^-1): +1 -0.001219662 +2 0.002178417 +3 0 +4 -0.001726186 +5 0.002729906 +6 0 +7 -0.002410876 +8 0.003554066 +9 0 +10 -0.004034364 +11 0.004690323 +12 0 +13 -0.005118455 +14 0.006236629 +15 0 +16 -0.006486887 +17 0.008250881 +18 0 +19 -0.008987675 +20 0.01148792 +21 0 +22 -0.01289026 +23 0.01755594 +24 0 +25 -0.01691582 +26 0.0305999 +27 0 +28 -0.02025163 +29 0.06323786 +30 0 +31 -0.01912263 +32 0.1827123 +33 0 +34 -0.005345163 +35 0.9831325 +36 0 +37 -4.372354 +38 -0.4208371 +39 -0.2329746 +40 0 +41 -0.2885531 +42 -0.178379 +43 0 +44 -0.04301029 +45 -0.0403859 +46 0 +47 0.02311935 +48 0.003691668 +49 0 +50 0.01526264 +51 0.006905109 +52 0 +53 -0.00034271 +54 0.003963418 +55 0 +56 -0.01158723 +57 -0.003486885 +58 0 +59 -0.02360597 +60 -0.02304615 + + +Inner cycle number 1: +Max det_pot = 0.004257718 + +Inner cycle number 2: +Max det_pot = 0.0008471658 + +Inner cycle number 3: +Max det_pot = 0.0007651246 + +Inner cycle number 4: +Max det_pot = 0.0006908133 + +Inner cycle number 5: +Max det_pot = 0.0006235269 + +Inner cycle number 6: +Max det_pot = 0.0005626365 + +Inner cycle number 7: +Max det_pot = 0.0005075634 + +Inner cycle number 8: +Max det_pot = 0.0004842506 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.00071744 +1 0.0008101185 +2 0.0007971723 +3 0.000866955 +4 0.001175194 +5 0.00132937 +6 0.001574041 +7 0.002133786 +8 0.002467052 +9 0.002897041 +10 0.003809123 +11 0.004366694 +12 0.004999574 +13 0.006193742 +14 0.00677572 +15 0.007327293 +16 0.008463327 +17 0.008468263 +18 0.008149423 +19 0.008379785 +20 0.006422746 +21 0.003510832 +22 0.0009626306 +23 -0.005773515 +24 -0.01459459 +25 -0.02363102 +26 -0.04041205 +27 -0.06099202 +28 -0.08287309 +29 -0.1188669 +30 -0.160825 +31 -0.205908 +32 -0.2806692 +33 -0.3634077 +34 -0.4522604 +35 -0.6638959 +36 -1.028967 +37 -0.7432798 +38 -0.4611212 +39 -0.3496675 +40 -0.2382138 +41 -0.1296658 +42 -0.08679099 +43 -0.04391615 +44 -0.01608449 +45 -0.006142497 +46 0.003799494 +47 0.004856566 +48 0.004314593 +49 0.00377262 +50 0.001060236 +51 -0.0008982351 +52 -0.002856706 +53 -0.004002716 +54 -0.006452557 +55 -0.008902397 +56 -0.009590685 +57 -0.01305947 +58 -0.01652825 +59 -0.01659927 +Maximum potential change = 0.000539299 +Maximum charge distribution change = 0.001974701 + +Current early stop count is: 0 + +Starting outer iteration number: 797 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000071 +2 3.99662 +3 0 +4 4.000587 +5 3.996055 +6 0 +7 4.001263 +8 3.995245 +9 0 +10 4.002896 +11 3.994096 +12 0 +13 4.003973 +14 3.992565 +15 0 +16 4.005352 +17 3.990538 +18 0 +19 4.007846 +20 3.987315 +21 0 +22 4.011757 +23 3.981232 +24 0 +25 4.015772 +26 3.968196 +27 0 +28 4.019111 +29 3.935532 +30 0 +31 4.017965 +32 3.816045 +33 0 +34 4.004188 +35 3.015578 +36 0 +37 32.79335 +38 14.23679 +39 28.65805 +40 0 +41 14.09887 +42 28.60096 +43 0 +44 13.85935 +45 28.46582 +46 0 +47 13.78725 +48 28.4189 +49 0 +50 13.80103 +51 28.41848 +52 0 +53 13.81067 +54 28.4186 +55 0 +56 13.82788 +57 28.42887 +58 0 +59 13.83394 +60 28.44561 + +Charge difference profile (A^-1): +1 -0.001222864 +2 0.002178351 +3 0 +4 -0.001729707 +5 0.002729673 +6 0 +7 -0.002414943 +8 0.00355333 +9 0 +10 -0.004039266 +11 0.004688531 +12 0 +13 -0.005124777 +14 0.006233787 +15 0 +16 -0.006494937 +17 0.008247122 +18 0 +19 -0.008997201 +20 0.01148383 +21 0 +22 -0.01290002 +23 0.0175532 +24 0 +25 -0.01692357 +26 0.03060265 +27 0 +28 -0.02025412 +29 0.06325277 +30 0 +31 -0.01911679 +32 0.1827536 +33 0 +34 -0.005330599 +35 0.9832072 +36 0 +37 -4.370785 +38 -0.4204879 +39 -0.2326636 +40 0 +41 -0.2885224 +42 -0.1783855 +43 0 +44 -0.04305228 +45 -0.04043523 +46 0 +47 0.02310245 +48 0.003671058 +49 0 +50 0.0152736 +51 0.006906252 +52 0 +53 -0.0003264699 +54 0.003969171 +55 0 +56 -0.01157398 +57 -0.003480435 +58 0 +59 -0.02359421 +60 -0.02303925 + + +Inner cycle number 1: +Max det_pot = 0.004250265 + +Inner cycle number 2: +Max det_pot = 0.000845747 + +Inner cycle number 3: +Max det_pot = 0.0007638387 + +Inner cycle number 4: +Max det_pot = 0.0006896486 + +Inner cycle number 5: +Max det_pot = 0.0006224727 + +Inner cycle number 6: +Max det_pot = 0.0005616828 + +Inner cycle number 7: +Max det_pot = 0.000506701 + +Inner cycle number 8: +Max det_pot = 0.0004842197 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007210674 +1 0.0008138417 +2 0.00080091 +3 0.0008707136 +4 0.001179175 +5 0.001333454 +6 0.001578172 +7 0.002138148 +8 0.002471399 +9 0.002901157 +10 0.003813115 +11 0.004370029 +12 0.005001682 +13 0.006194595 +14 0.006774182 +15 0.007322141 +16 0.00845432 +17 0.008453289 +18 0.008126252 +19 0.008347957 +20 0.006378931 +21 0.003451547 +22 0.000887413 +23 -0.005869026 +24 -0.01471501 +25 -0.02377618 +26 -0.04058645 +27 -0.06120064 +28 -0.08311397 +29 -0.119143 +30 -0.1611399 +31 -0.2062563 +32 -0.2810502 +33 -0.3638209 +34 -0.4526951 +35 -0.6643489 +36 -1.029452 +37 -0.7436797 +38 -0.4615553 +39 -0.3500234 +40 -0.2384915 +41 -0.129873 +42 -0.08694449 +43 -0.04401595 +44 -0.01613739 +45 -0.006175755 +46 0.003785883 +47 0.004855128 +48 0.004316719 +49 0.003778309 +50 0.001064832 +51 -0.0008944916 +52 -0.002853815 +53 -0.004003409 +54 -0.006454842 +55 -0.008906275 +56 -0.009597609 +57 -0.01306726 +58 -0.0165369 +59 -0.01660947 +Maximum potential change = 0.0005383905 +Maximum charge distribution change = 0.001743333 + +Current early stop count is: 0 + +Starting outer iteration number: 798 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000075 +2 3.996621 +3 0 +4 4.000591 +5 3.996056 +6 0 +7 4.001268 +8 3.995246 +9 0 +10 4.002902 +11 3.994098 +12 0 +13 4.00398 +14 3.992568 +15 0 +16 4.005361 +17 3.990542 +18 0 +19 4.007856 +20 3.987319 +21 0 +22 4.011767 +23 3.981234 +24 0 +25 4.01578 +26 3.968193 +27 0 +28 4.019114 +29 3.935517 +30 0 +31 4.01796 +32 3.816004 +33 0 +34 4.004174 +35 3.015503 +36 0 +37 32.79202 +38 14.23752 +39 28.65789 +40 0 +41 14.09901 +42 28.60098 +43 0 +44 13.8594 +45 28.46587 +46 0 +47 13.78726 +48 28.41892 +49 0 +50 13.80102 +51 28.41848 +52 0 +53 13.81066 +54 28.4186 +55 0 +56 13.82786 +57 28.42886 +58 0 +59 13.83393 +60 28.4456 + +Charge difference profile (A^-1): +1 -0.001226567 +2 0.002178056 +3 0 +4 -0.001733728 +5 0.002729261 +6 0 +7 -0.002419505 +8 0.003552446 +9 0 +10 -0.004044664 +11 0.004686569 +12 0 +13 -0.005131592 +14 0.006230804 +15 0 +16 -0.006503471 +17 0.008243285 +18 0 +19 -0.009007209 +20 0.01147972 +21 0 +22 -0.01291029 +23 0.01755044 +24 0 +25 -0.01693183 +26 0.03060547 +27 0 +28 -0.02025712 +29 0.06326782 +30 0 +31 -0.01911152 +32 0.1827951 +33 0 +34 -0.005316669 +35 0.9832819 +36 0 +37 -4.369454 +38 -0.4212203 +39 -0.2324997 +40 0 +41 -0.2886616 +42 -0.1784126 +43 0 +44 -0.04309555 +45 -0.0404849 +46 0 +47 0.02308415 +48 0.003650326 +49 0 +50 0.01528436 +51 0.006907348 +52 0 +53 -0.0003103095 +54 0.003974916 +55 0 +56 -0.01156073 +57 -0.003473976 +58 0 +59 -0.02358246 +60 -0.02303235 + + +Inner cycle number 1: +Max det_pot = 0.004243263 + +Inner cycle number 2: +Max det_pot = 0.0008444963 + +Inner cycle number 3: +Max det_pot = 0.0007627052 + +Inner cycle number 4: +Max det_pot = 0.000688622 + +Inner cycle number 5: +Max det_pot = 0.0006215434 + +Inner cycle number 6: +Max det_pot = 0.0005608421 + +Inner cycle number 7: +Max det_pot = 0.0005059409 + +Inner cycle number 8: +Max det_pot = 0.0004841504 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007246845 +1 0.0008175612 +2 0.0008046468 +3 0.000874461 +4 0.001183151 +5 0.001337533 +6 0.001582288 +7 0.002142499 +8 0.002475735 +9 0.002905247 +10 0.003817082 +11 0.004373336 +12 0.005003746 +13 0.006195402 +14 0.006772588 +15 0.00731692 +16 0.008445234 +17 0.008438216 +18 0.008102985 +19 0.00831601 +20 0.006334966 +21 0.003392156 +22 0.0008120488 +23 -0.00596473 +24 -0.0148355 +25 -0.02392147 +26 -0.04076105 +27 -0.0614092 +28 -0.0833549 +29 -0.1194192 +30 -0.1614545 +31 -0.2066045 +32 -0.2814311 +33 -0.3642335 +34 -0.4531294 +35 -0.6648013 +36 -1.029935 +37 -0.7440808 +38 -0.4619891 +39 -0.3503792 +40 -0.2387694 +41 -0.1300803 +42 -0.08709804 +43 -0.04411582 +44 -0.01619037 +45 -0.006209073 +46 0.003772225 +47 0.004853664 +48 0.004318827 +49 0.00378399 +50 0.001069429 +51 -0.0008907455 +52 -0.00285092 +53 -0.004004096 +54 -0.006457121 +55 -0.008910146 +56 -0.009604526 +57 -0.01307504 +58 -0.01654555 +59 -0.01661966 +Maximum potential change = 0.0005375897 +Maximum charge distribution change = 0.001478733 + +Current early stop count is: 0 + +Starting outer iteration number: 799 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.00008 +2 3.996622 +3 0 +4 4.000596 +5 3.996057 +6 0 +7 4.001274 +8 3.995248 +9 0 +10 4.002908 +11 3.994101 +12 0 +13 4.003988 +14 3.992571 +15 0 +16 4.00537 +17 3.990546 +18 0 +19 4.007867 +20 3.987324 +21 0 +22 4.011779 +23 3.981238 +24 0 +25 4.01579 +26 3.968191 +27 0 +28 4.019119 +29 3.935502 +30 0 +31 4.017956 +32 3.815963 +33 0 +34 4.004161 +35 3.015429 +36 0 +37 32.79148 +38 14.24209 +39 28.65824 +40 0 +41 14.09975 +42 28.60108 +43 0 +44 13.85944 +45 28.46592 +46 0 +47 13.78729 +48 28.41894 +49 0 +50 13.80101 +51 28.41848 +52 0 +53 13.81064 +54 28.41859 +55 0 +56 13.82785 +57 28.42886 +58 0 +59 13.83392 +60 28.4456 + +Charge difference profile (A^-1): +1 -0.001231558 +2 0.002177085 +3 0 +4 -0.001739039 +5 0.002728247 +6 0 +7 -0.002425346 +8 0.00355098 +9 0 +10 -0.004051342 +11 0.004683984 +12 0 +13 -0.005139684 +14 0.006227239 +15 0 +16 -0.006513265 +17 0.008238937 +18 0 +19 -0.009018471 +20 0.01147512 +21 0 +22 -0.01292182 +23 0.01754717 +24 0 +25 -0.01694135 +26 0.03060779 +27 0 +28 -0.02026139 +29 0.06328246 +30 0 +31 -0.01910754 +32 0.1828361 +33 0 +34 -0.005304108 +35 0.983356 +36 0 +37 -4.368908 +38 -0.4257901 +39 -0.2328522 +40 0 +41 -0.2894045 +42 -0.1785127 +43 0 +44 -0.04314375 +45 -0.04053595 +46 0 +47 0.02306083 +48 0.003629208 +49 0 +50 0.01529447 +51 0.006908362 +52 0 +53 -0.0002943788 +54 0.003980636 +55 0 +56 -0.01154747 +57 -0.003467521 +58 0 +59 -0.02357071 +60 -0.02302546 + + +Inner cycle number 1: +Max det_pot = 0.004236706 + +Inner cycle number 2: +Max det_pot = 0.0008437953 + +Inner cycle number 3: +Max det_pot = 0.00076207 + +Inner cycle number 4: +Max det_pot = 0.0006880468 + +Inner cycle number 5: +Max det_pot = 0.0006210229 + +Inner cycle number 6: +Max det_pot = 0.0005603712 + +Inner cycle number 7: +Max det_pot = 0.0005055152 + +Inner cycle number 8: +Max det_pot = 0.0004840477 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007282846 +1 0.0008212741 +2 0.0008083812 +3 0.0008781905 +4 0.00118712 +5 0.001341608 +6 0.001586381 +7 0.002146837 +8 0.002480059 +9 0.002909305 +10 0.003821024 +11 0.004376615 +12 0.00500576 +13 0.006196161 +14 0.006770938 +15 0.007311623 +16 0.008436066 +17 0.008423045 +18 0.008079615 +19 0.008283942 +20 0.006290853 +21 0.003332649 +22 0.0007365359 +23 -0.006060622 +24 -0.01495608 +25 -0.0240669 +26 -0.04093583 +27 -0.06161773 +28 -0.08359586 +29 -0.1196954 +30 -0.1617689 +31 -0.2069525 +32 -0.281812 +33 -0.3646454 +34 -0.4535631 +35 -0.6652533 +36 -1.030419 +37 -0.7444867 +38 -0.4624229 +39 -0.3507354 +40 -0.239048 +41 -0.1302876 +42 -0.08725167 +43 -0.04421577 +44 -0.01624343 +45 -0.006242456 +46 0.003758516 +47 0.004852174 +48 0.004320918 +49 0.003789662 +50 0.001074027 +51 -0.0008869968 +52 -0.00284802 +53 -0.004004776 +54 -0.006459393 +55 -0.00891401 +56 -0.009611436 +57 -0.01308281 +58 -0.01655418 +59 -0.01662984 +Maximum potential change = 0.000537141 +Maximum charge distribution change = 0.00507755 + +Current early stop count is: 0 + +Starting outer iteration number: 800 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.00009 +2 3.996625 +3 0 +4 4.000607 +5 3.99606 +6 0 +7 4.001285 +8 3.995251 +9 0 +10 4.002921 +11 3.994106 +12 0 +13 4.004002 +14 3.992577 +15 0 +16 4.005386 +17 3.990552 +18 0 +19 4.007884 +20 3.987329 +21 0 +22 4.011796 +23 3.981242 +24 0 +25 4.015805 +26 3.96819 +27 0 +28 4.019128 +29 3.935488 +30 0 +31 4.017957 +32 3.815922 +33 0 +34 4.004154 +35 3.015356 +36 0 +37 32.79682 +38 14.27569 +39 28.66249 +40 0 +41 14.10506 +42 28.60173 +43 0 +44 13.85953 +45 28.46599 +46 0 +47 13.78735 +48 28.41896 +49 0 +50 13.801 +51 28.41848 +52 0 +53 13.81063 +54 28.41858 +55 0 +56 13.82784 +57 28.42885 +58 0 +59 13.83391 +60 28.44559 + +Charge difference profile (A^-1): +1 -0.001242119 +2 0.002173346 +3 0 +4 -0.00174995 +5 0.002724958 +6 0 +7 -0.002436752 +8 0.003547497 +9 0 +10 -0.004063585 +11 0.004679125 +12 0 +13 -0.00515334 +14 0.00622166 +15 0 +16 -0.006528567 +17 0.008233102 +18 0 +19 -0.009035226 +20 0.0114693 +21 0 +22 -0.01293886 +23 0.01754243 +24 0 +25 -0.01695634 +26 0.03060891 +27 0 +28 -0.020271 +29 0.06329645 +30 0 +31 -0.01910886 +32 0.1828767 +33 0 +34 -0.005297033 +35 0.9834293 +36 0 +37 -4.374245 +38 -0.4593879 +39 -0.2370983 +40 0 +41 -0.2947119 +42 -0.1791645 +43 0 +44 -0.04322954 +45 -0.04059765 +46 0 +47 0.02299939 +48 0.003605251 +49 0 +50 0.01529971 +51 0.006908839 +52 0 +53 -0.0002801834 +54 0.003986208 +55 0 +56 -0.01153414 +57 -0.003461063 +58 0 +59 -0.02355893 +60 -0.02301856 + + +Inner cycle number 1: +Max det_pot = 0.004230831 + +Inner cycle number 2: +Max det_pot = 0.0008471864 + +Inner cycle number 3: +Max det_pot = 0.0007651445 + +Inner cycle number 4: +Max det_pot = 0.0006908322 + +Inner cycle number 5: +Max det_pot = 0.0006235447 + +Inner cycle number 6: +Max det_pot = 0.0005626532 + +Inner cycle number 7: +Max det_pot = 0.0005075789 + +Inner cycle number 8: +Max det_pot = 0.0004839176 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007318361 +1 0.0008249698 +2 0.0008121091 +3 0.0008818716 +4 0.001191071 +5 0.001345674 +6 0.001590422 +7 0.002151153 +8 0.002484366 +9 0.0029133 +10 0.003824931 +11 0.004379861 +12 0.005007693 +13 0.006196863 +14 0.006769227 +15 0.00730622 +16 0.00842681 +17 0.008407771 +18 0.008056109 +19 0.008251748 +20 0.006246589 +21 0.003272991 +22 0.0006608679 +23 -0.0061567 +24 -0.01507677 +25 -0.02421247 +26 -0.04111079 +27 -0.06182628 +28 -0.08383688 +29 -0.1199718 +30 -0.162083 +31 -0.2073004 +32 -0.2821926 +33 -0.3650568 +34 -0.4539964 +35 -0.6657058 +36 -1.030904 +37 -0.7449254 +38 -0.4628586 +39 -0.3510953 +40 -0.2393319 +41 -0.1304953 +42 -0.08740554 +43 -0.04431582 +44 -0.01629656 +45 -0.006275924 +46 0.003744716 +47 0.004850656 +48 0.004322988 +49 0.003795319 +50 0.001078625 +51 -0.0008832468 +52 -0.002845119 +53 -0.00400545 +54 -0.006461659 +55 -0.008917868 +56 -0.009618339 +57 -0.01309057 +58 -0.01656281 +59 -0.01664001 +Maximum potential change = 0.000539313 +Maximum charge distribution change = 0.03733087 + +Current early stop count is: 1 + +Starting outer iteration number: 801 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000017 +2 3.996636 +3 0 +4 4.000541 +5 3.996082 +6 0 +7 4.001222 +8 3.995279 +9 0 +10 4.002858 +11 3.99413 +12 0 +13 4.003944 +14 3.992607 +15 0 +16 4.00534 +17 3.990594 +18 0 +19 4.007852 +20 3.987377 +21 0 +22 4.011762 +23 3.981284 +24 0 +25 4.015778 +26 3.968231 +27 0 +28 4.019121 +29 3.935528 +30 0 +31 4.017948 +32 3.815941 +33 0 +34 4.004129 +35 3.015337 +36 0 +37 36.94354 +38 15.49953 +39 29.15022 +40 0 +41 14.29946 +42 28.66317 +43 0 +44 13.86221 +45 28.47136 +46 0 +47 13.78925 +48 28.41975 +49 0 +50 13.8013 +51 28.41859 +52 0 +53 13.81075 +54 28.4186 +55 0 +56 13.82787 +57 28.42885 +58 0 +59 13.83393 +60 28.44559 + +Charge difference profile (A^-1): +1 -0.001168896 +2 0.002162321 +3 0 +4 -0.001683866 +5 0.002702897 +6 0 +7 -0.002374028 +8 0.003519386 +9 0 +10 -0.004000807 +11 0.004655242 +12 0 +13 -0.00509603 +14 0.006191378 +15 0 +16 -0.006482413 +17 0.008190996 +18 0 +19 -0.00900333 +20 0.01142115 +21 0 +22 -0.01290495 +23 0.01750107 +24 0 +25 -0.01692921 +26 0.0305672 +27 0 +28 -0.02026384 +29 0.06325667 +30 0 +31 -0.01909967 +32 0.1828573 +33 0 +34 -0.005272333 +35 0.9834481 +36 0 +37 -8.520965 +38 -1.68323 +39 -0.72483 +40 0 +41 -0.489115 +42 -0.2405998 +43 0 +44 -0.04591164 +45 -0.04597178 +46 0 +47 0.02109261 +48 0.002820281 +49 0 +50 0.01500305 +51 0.006796314 +52 0 +53 -0.0004002561 +54 0.003966434 +55 0 +56 -0.01156609 +57 -0.003462627 +58 0 +59 -0.02358594 +60 -0.02301785 + + +Inner cycle number 1: +Max det_pot = 0.004261524 + +Inner cycle number 2: +Max det_pot = 0.003342528 + +Inner cycle number 3: +Max det_pot = 0.003050428 + +Inner cycle number 4: +Max det_pot = 0.002780487 + +Inner cycle number 5: +Max det_pot = 0.002531587 + +Inner cycle number 6: +Max det_pot = 0.002302578 + +Inner cycle number 7: +Max det_pot = 0.002092289 + +Inner cycle number 8: +Max det_pot = 0.00189954 + +Inner cycle number 9: +Max det_pot = 0.001723164 + +Inner cycle number 10: +Max det_pot = 0.001562016 + +Inner cycle number 11: +Max det_pot = 0.001414989 + +Inner cycle number 12: +Max det_pot = 0.001281017 + +Inner cycle number 13: +Max det_pot = 0.001159082 + +Inner cycle number 14: +Max det_pot = 0.001048221 + +Inner cycle number 15: +Max det_pot = 0.0009475263 + +Inner cycle number 16: +Max det_pot = 0.0008561453 + +Inner cycle number 17: +Max det_pot = 0.000773283 + +Inner cycle number 18: +Max det_pot = 0.0006981996 + +Inner cycle number 19: +Max det_pot = 0.0006302095 + +Inner cycle number 20: +Max det_pot = 0.0005686793 + +Inner cycle number 21: +Max det_pot = 0.0005130251 + +Inner cycle number 22: +Max det_pot = 0.0004627103 +... converged at inner iteration number: 22 + +Converged potential from Poisson solver (V): +0 0.0007358487 +1 0.0008311079 +2 0.0008220291 +3 0.0008862663 +4 0.0011976 +5 0.001356472 +6 0.001595182 +7 0.002158248 +8 0.002495805 +9 0.002918026 +10 0.003831309 +11 0.004388535 +12 0.00501021 +13 0.006197698 +14 0.006764884 +15 0.007300856 +16 0.00841061 +17 0.008367744 +18 0.008031308 +19 0.008196564 +20 0.006130129 +21 0.003209425 +22 0.0005319773 +23 -0.006410225 +24 -0.01520608 +25 -0.0244601 +26 -0.04157395 +27 -0.06205072 +28 -0.08424769 +29 -0.1207059 +30 -0.1624226 +31 -0.2078994 +32 -0.2832058 +33 -0.3655044 +34 -0.4547671 +35 -0.6674691 +36 -1.03438 +37 -0.7474994 +38 -0.4639686 +39 -0.3520392 +40 -0.2401097 +41 -0.1308882 +42 -0.08768687 +43 -0.04448553 +44 -0.01638856 +45 -0.006334878 +46 0.003718805 +47 0.004847492 +48 0.004325808 +49 0.003804124 +50 0.00108611 +51 -0.0008772215 +52 -0.002840553 +53 -0.004006571 +54 -0.00646543 +55 -0.008924288 +56 -0.009629709 +57 -0.01310339 +58 -0.01657707 +59 -0.01665677 +Maximum potential change = 0.003529614 +Maximum charge distribution change = 4.607467 + +Current early stop count is: 2 + +Starting outer iteration number: 802 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000073 +2 3.996621 +3 0 +4 4.000591 +5 3.996059 +6 0 +7 4.001271 +8 3.995253 +9 0 +10 4.002908 +11 3.994109 +12 0 +13 4.003994 +14 3.992582 +15 0 +16 4.005386 +17 3.990559 +18 0 +19 4.007895 +20 3.987333 +21 0 +22 4.011818 +23 3.981229 +24 0 +25 4.01584 +26 3.968148 +27 0 +28 4.019176 +29 3.935399 +30 0 +31 4.018006 +32 3.815728 +33 0 +34 4.004172 +35 3.015102 +36 0 +37 33.19148 +38 14.34929 +39 28.70538 +40 0 +41 14.11805 +42 28.60741 +43 0 +44 13.86009 +45 28.46667 +46 0 +47 13.7875 +48 28.41909 +49 0 +50 13.80096 +51 28.41848 +52 0 +53 13.81057 +54 28.41857 +55 0 +56 13.8278 +57 28.42883 +58 0 +59 13.83388 +60 28.44557 + +Charge difference profile (A^-1): +1 -0.001224869 +2 0.002177758 +3 0 +4 -0.001733978 +5 0.00272586 +6 0 +7 -0.002422457 +8 0.003545478 +9 0 +10 -0.004051181 +11 0.004676342 +12 0 +13 -0.005145774 +14 0.006216136 +15 0 +16 -0.006529114 +17 0.008225547 +18 0 +19 -0.009046525 +20 0.01146607 +21 0 +22 -0.01296105 +23 0.01755569 +24 0 +25 -0.01699176 +26 0.03065052 +27 0 +28 -0.02031889 +29 0.06338607 +30 0 +31 -0.01915741 +32 0.1830708 +33 0 +34 -0.005315105 +35 0.9836828 +36 0 +37 -4.768914 +38 -0.5329838 +39 -0.2799935 +40 0 +41 -0.307705 +42 -0.1848447 +43 0 +44 -0.04379072 +45 -0.04127887 +46 0 +47 0.02285232 +48 0.003479826 +49 0 +50 0.01533816 +51 0.006906434 +52 0 +53 -0.000219534 +54 0.004002722 +55 0 +56 -0.01149618 +57 -0.003445279 +58 0 +59 -0.02353678 +60 -0.02300223 + + +Inner cycle number 1: +Max det_pot = 0.004652557 + +Inner cycle number 2: +Max det_pot = 0.00110036 + +Inner cycle number 3: +Max det_pot = 0.0009948504 + +Inner cycle number 4: +Max det_pot = 0.000899086 + +Inner cycle number 5: +Max det_pot = 0.0008122166 + +Inner cycle number 6: +Max det_pot = 0.0007334749 + +Inner cycle number 7: +Max det_pot = 0.0006621495 + +Inner cycle number 8: +Max det_pot = 0.0005975824 + +Inner cycle number 9: +Max det_pot = 0.0005391661 + +Inner cycle number 10: +Max det_pot = 0.0004863419 +... converged at inner iteration number: 10 + +Converged potential from Poisson solver (V): +0 0.0007396961 +1 0.000835201 +2 0.0008256815 +3 0.0008903792 +4 0.001201983 +5 0.001360445 +6 0.001599677 +7 0.002163013 +8 0.002499996 +9 0.002922452 +10 0.003835572 +11 0.00439166 +12 0.005012345 +13 0.006198322 +14 0.00676312 +15 0.007294906 +16 0.008400077 +17 0.008352683 +18 0.008005476 +19 0.008160504 +20 0.006086742 +21 0.003143935 +22 0.0004477531 +23 -0.006504103 +24 -0.01533851 +25 -0.0246215 +26 -0.04174448 +27 -0.06227953 +28 -0.08451411 +29 -0.1209746 +30 -0.1627676 +31 -0.2082826 +32 -0.2835748 +33 -0.3659592 +34 -0.4552657 +35 -0.6679504 +36 -1.034831 +37 -0.7478728 +38 -0.4644343 +39 -0.3524188 +40 -0.2404032 +41 -0.1311146 +42 -0.08785504 +43 -0.04459548 +44 -0.01644686 +45 -0.006371547 +46 0.003703762 +47 0.004845767 +48 0.004328063 +49 0.003810359 +50 0.001091153 +51 -0.0008730826 +52 -0.002837318 +53 -0.004007287 +54 -0.006467883 +55 -0.008928479 +56 -0.009637245 +57 -0.01311187 +58 -0.01658649 +59 -0.01666788 +Maximum potential change = 0.0008042487 +Maximum charge distribution change = 4.168946 + +Current early stop count is: 3 + +Starting outer iteration number: 803 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000082 +2 3.99662 +3 0 +4 4.0006 +5 3.996057 +6 0 +7 4.00128 +8 3.995252 +9 0 +10 4.002918 +11 3.994108 +12 0 +13 4.004006 +14 3.992583 +15 0 +16 4.0054 +17 3.990559 +18 0 +19 4.00791 +20 3.987331 +21 0 +22 4.011836 +23 3.981224 +24 0 +25 4.015859 +26 3.968132 +27 0 +28 4.019191 +29 3.935364 +30 0 +31 4.018016 +32 3.815654 +33 0 +34 4.004175 +35 3.014985 +36 0 +37 32.81386 +38 14.23217 +39 28.66043 +40 0 +41 14.09969 +42 28.60184 +43 0 +44 13.85994 +45 28.46625 +46 0 +47 13.78733 +48 28.41905 +49 0 +50 13.80092 +51 28.41847 +52 0 +53 13.81053 +54 28.41856 +55 0 +56 13.82778 +57 28.42883 +58 0 +59 13.83387 +60 28.44556 + +Charge difference profile (A^-1): +1 -0.001233593 +2 0.002179091 +3 0 +4 -0.001742465 +5 0.002727715 +6 0 +7 -0.002431337 +8 0.003547077 +9 0 +10 -0.004061128 +11 0.004676439 +12 0 +13 -0.005157253 +14 0.006215689 +15 0 +16 -0.006542424 +17 0.008225527 +18 0 +19 -0.009061736 +20 0.01146758 +21 0 +22 -0.01297912 +23 0.01756104 +24 0 +25 -0.0170105 +26 0.03066626 +27 0 +28 -0.02033426 +29 0.06342106 +30 0 +31 -0.01916754 +32 0.1831442 +33 0 +34 -0.005317739 +35 0.9838003 +36 0 +37 -4.391285 +38 -0.4158687 +39 -0.2350373 +40 0 +41 -0.2893383 +42 -0.1792698 +43 0 +44 -0.04363571 +45 -0.04086255 +46 0 +47 0.02301429 +48 0.003524548 +49 0 +50 0.01538533 +51 0.006918952 +52 0 +53 -0.0001826983 +54 0.004012564 +55 0 +56 -0.01147494 +57 -0.003436873 +58 0 +59 -0.02352003 +60 -0.02299363 + + +Inner cycle number 1: +Max det_pot = 0.004671008 + +Inner cycle number 2: +Max det_pot = 0.0008491459 + +Inner cycle number 3: +Max det_pot = 0.0007669166 + +Inner cycle number 4: +Max det_pot = 0.0006924364 + +Inner cycle number 5: +Max det_pot = 0.0006249963 + +Inner cycle number 6: +Max det_pot = 0.0005639659 + +Inner cycle number 7: +Max det_pot = 0.0005087655 + +Inner cycle number 8: +Max det_pot = 0.0004588624 +... converged at inner iteration number: 8 + +Converged potential from Poisson solver (V): +0 0.0007435448 +1 0.0008388815 +2 0.0008290405 +3 0.0008944478 +4 0.001205922 +5 0.001364097 +6 0.001604119 +7 0.002167288 +8 0.002503839 +9 0.002926812 +10 0.003839389 +11 0.004394501 +12 0.005014401 +13 0.006198852 +14 0.00676142 +15 0.007288888 +16 0.00839055 +17 0.008338676 +18 0.007979661 +19 0.008127996 +20 0.006046567 +21 0.003078709 +22 0.0003719173 +23 -0.006590872 +24 -0.01547014 +25 -0.02476672 +26 -0.04190195 +27 -0.06250665 +28 -0.08475363 +29 -0.1212225 +30 -0.1631094 +31 -0.2086267 +32 -0.2839156 +33 -0.3664104 +34 -0.4557144 +35 -0.6684033 +36 -1.035292 +37 -0.748249 +38 -0.4648611 +39 -0.3527678 +40 -0.2406744 +41 -0.1313192 +42 -0.08800683 +43 -0.04469446 +44 -0.01649943 +45 -0.006404656 +46 0.003690118 +47 0.004844175 +48 0.004330059 +49 0.003815943 +50 0.001095684 +51 -0.0008693627 +52 -0.002834409 +53 -0.004007924 +54 -0.006470082 +55 -0.008932241 +56 -0.009644012 +57 -0.01311948 +58 -0.01659495 +59 -0.01667785 +Maximum potential change = 0.0005405729 +Maximum charge distribution change = 0.4195873 + +Current early stop count is: 4 + +Starting outer iteration number: 804 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000085 +2 3.996619 +3 0 +4 4.000603 +5 3.996057 +6 0 +7 4.001284 +8 3.995252 +9 0 +10 4.002924 +11 3.99411 +12 0 +13 4.004012 +14 3.992586 +15 0 +16 4.005408 +17 3.990564 +18 0 +19 4.007919 +20 3.987336 +21 0 +22 4.011844 +23 3.981229 +24 0 +25 4.015863 +26 3.968134 +27 0 +28 4.019187 +29 3.935356 +30 0 +31 4.018 +32 3.815622 +33 0 +34 4.004151 +35 3.014908 +36 0 +37 32.77449 +38 14.21921 +39 28.65552 +40 0 +41 14.09767 +42 28.60127 +43 0 +44 13.85996 +45 28.46625 +46 0 +47 13.78733 +48 28.41906 +49 0 +50 13.8009 +51 28.41847 +52 0 +53 13.81051 +54 28.41855 +55 0 +56 13.82776 +57 28.42882 +58 0 +59 13.83386 +60 28.44556 + +Charge difference profile (A^-1): +1 -0.001237121 +2 0.002179373 +3 0 +4 -0.001746352 +5 0.002727844 +6 0 +7 -0.002435778 +8 0.00354665 +9 0 +10 -0.004066409 +11 0.00467484 +12 0 +13 -0.005163881 +14 0.006212849 +15 0 +16 -0.006550497 +17 0.008221365 +18 0 +19 -0.00907058 +20 0.01146229 +21 0 +22 -0.01298698 +23 0.01755575 +24 0 +25 -0.01701419 +26 0.03066446 +27 0 +28 -0.02032957 +29 0.06342898 +30 0 +31 -0.01915154 +32 0.1831763 +33 0 +34 -0.00529368 +35 0.9838767 +36 0 +37 -4.351918 +38 -0.4029074 +39 -0.2301299 +40 0 +41 -0.2873247 +42 -0.1786986 +43 0 +44 -0.04365592 +45 -0.04086495 +46 0 +47 0.02301622 +48 0.003510468 +49 0 +50 0.01539988 +51 0.006921179 +52 0 +53 -0.0001644615 +54 0.00401872 +55 0 +56 -0.01146092 +57 -0.003430218 +58 0 +59 -0.02350781 +60 -0.02298659 + + +Inner cycle number 1: +Max det_pot = 0.004620146 + +Inner cycle number 2: +Max det_pot = 0.0008224155 + +Inner cycle number 3: +Max det_pot = 0.0007426917 + +Inner cycle number 4: +Max det_pot = 0.0006704966 + +Inner cycle number 5: +Max det_pot = 0.0006051382 + +Inner cycle number 6: +Max det_pot = 0.0005460019 + +Inner cycle number 7: +Max det_pot = 0.0004925231 +... converged at inner iteration number: 7 + +Converged potential from Poisson solver (V): +0 0.0007473597 +1 0.000842281 +2 0.0008320808 +3 0.0008984432 +4 0.001209557 +5 0.001367401 +6 0.001608478 +7 0.002171229 +8 0.002507308 +9 0.002931076 +10 0.003842899 +11 0.004397041 +12 0.005016372 +13 0.006199315 +14 0.006759804 +15 0.007282869 +16 0.008381715 +17 0.008325845 +18 0.007954102 +19 0.008097933 +20 0.006009945 +21 0.003014315 +22 0.0003018637 +23 -0.006669786 +24 -0.01559989 +25 -0.02490076 +26 -0.04204494 +27 -0.0627302 +28 -0.08497457 +29 -0.1214475 +30 -0.1634455 +31 -0.2089438 +32 -0.2842247 +33 -0.3668544 +34 -0.4561296 +35 -0.6688221 +36 -1.035717 +37 -0.7485963 +38 -0.4652541 +39 -0.3530892 +40 -0.2409243 +41 -0.1315077 +42 -0.0881467 +43 -0.04478571 +44 -0.01654794 +45 -0.006435215 +46 0.003677505 +47 0.004842684 +48 0.004331882 +49 0.00382108 +50 0.00109986 +51 -0.000865933 +52 -0.002831726 +53 -0.004008506 +54 -0.006472103 +55 -0.0089357 +56 -0.00965024 +57 -0.01312649 +58 -0.01660274 +59 -0.01668704 +Maximum potential change = 0.0004941786 +Maximum charge distribution change = 0.04374097 + +Current early stop count is: 0 + +Starting outer iteration number: 805 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000088 +2 3.996619 +3 0 +4 4.000607 +5 3.996057 +6 0 +7 4.001288 +8 3.995252 +9 0 +10 4.002928 +11 3.994112 +12 0 +13 4.004018 +14 3.992589 +15 0 +16 4.005414 +17 3.990568 +18 0 +19 4.007925 +20 3.987343 +21 0 +22 4.011848 +23 3.981238 +24 0 +25 4.01586 +26 3.968143 +27 0 +28 4.019172 +29 3.935359 +30 0 +31 4.017971 +32 3.815607 +33 0 +34 4.004113 +35 3.014851 +36 0 +37 32.76914 +38 14.21687 +39 28.65466 +40 0 +41 14.09732 +42 28.6012 +43 0 +44 13.85999 +45 28.46629 +46 0 +47 13.78734 +48 28.41908 +49 0 +50 13.80089 +51 28.41847 +52 0 +53 13.8105 +54 28.41855 +55 0 +56 13.82775 +57 28.42881 +58 0 +59 13.83384 +60 28.44555 + +Charge difference profile (A^-1): +1 -0.001239952 +2 0.002179729 +3 0 +4 -0.001749609 +5 0.002728001 +6 0 +7 -0.002439571 +8 0.003546249 +9 0 +10 -0.004070935 +11 0.004673285 +12 0 +13 -0.005169516 +14 0.006209858 +15 0 +16 -0.006557086 +17 0.008216501 +18 0 +19 -0.009076992 +20 0.01145516 +21 0 +22 -0.01299064 +23 0.01754664 +24 0 +25 -0.01701115 +26 0.03065563 +27 0 +28 -0.02031509 +29 0.06342553 +30 0 +31 -0.01912265 +32 0.1831912 +33 0 +34 -0.005255512 +35 0.9839339 +36 0 +37 -4.346573 +38 -0.4005689 +39 -0.229269 +40 0 +41 -0.2869706 +42 -0.1786282 +43 0 +44 -0.0436892 +45 -0.04090525 +46 0 +47 0.0230031 +48 0.003492055 +49 0 +50 0.01541012 +51 0.006922247 +52 0 +53 -0.0001494952 +54 0.004024044 +55 0 +56 -0.01144868 +57 -0.00342423 +58 0 +59 -0.02349691 +60 -0.02298023 + + +Inner cycle number 1: +Max det_pot = 0.004539034 + +Inner cycle number 2: +Max det_pot = 0.0008185705 + +Inner cycle number 3: +Max det_pot = 0.0007392081 + +Inner cycle number 4: +Max det_pot = 0.000667342 + +Inner cycle number 5: +Max det_pot = 0.0006022832 + +Inner cycle number 6: +Max det_pot = 0.0005434195 + +Inner cycle number 7: +Max det_pot = 0.0004901884 +... converged at inner iteration number: 7 + +Converged potential from Poisson solver (V): +0 0.0007511207 +1 0.0008457155 +2 0.0008352019 +3 0.0009023651 +4 0.001213227 +5 0.00137079 +6 0.001612752 +7 0.002175205 +8 0.00251086 +9 0.002935247 +10 0.003846429 +11 0.004399624 +12 0.005018268 +13 0.006199752 +14 0.006758092 +15 0.007276878 +16 0.008372733 +17 0.008312571 +18 0.00792886 +19 0.008067479 +20 0.00597218 +21 0.002950865 +22 0.0002309826 +23 -0.006751042 +24 -0.01572757 +25 -0.0250363 +26 -0.04219204 +27 -0.06294999 +28 -0.0851979 +29 -0.1216787 +30 -0.1637756 +31 -0.2092642 +32 -0.2845425 +33 -0.3672909 +34 -0.4565492 +35 -0.669245 +36 -1.036145 +37 -0.7489467 +38 -0.4656507 +39 -0.3534137 +40 -0.2411767 +41 -0.1316982 +42 -0.08828805 +43 -0.04487794 +44 -0.016597 +45 -0.006466139 +46 0.003664725 +47 0.004841157 +48 0.00433371 +49 0.003826263 +50 0.001104079 +51 -0.0008624659 +52 -0.002829011 +53 -0.004009087 +54 -0.006474139 +55 -0.008939191 +56 -0.009656526 +57 -0.01313356 +58 -0.0166106 +59 -0.01669631 +Maximum potential change = 0.0004859155 +Maximum charge distribution change = 0.005939578 + +Current early stop count is: 0 + +Starting outer iteration number: 806 ... + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + +Electron density profile updated from NEGF solver after damping (A^-1): +Charge: +1 4.000091 +2 3.996619 +3 0 +4 4.00061 +5 3.996057 +6 0 +7 4.001292 +8 3.995253 +9 0 +10 4.002932 +11 3.994113 +12 0 +13 4.004023 +14 3.992592 +15 0 +16 4.005421 +17 3.990573 +18 0 +19 4.007932 +20 3.98735 +21 0 +22 4.011852 +23 3.981247 +24 0 +25 4.015857 +26 3.968151 +27 0 +28 4.019159 +29 3.935362 +30 0 +31 4.017944 +32 3.815591 +33 0 +34 4.004077 +35 3.014793 +36 0 +37 32.76722 +38 14.21565 +39 28.65421 +40 0 +41 14.09714 +42 28.60118 +43 0 +44 13.86002 +45 28.46634 +46 0 +47 13.78736 +48 28.4191 +49 0 +50 13.80088 +51 28.41847 +52 0 +53 13.81048 +54 28.41854 +55 0 +56 13.82774 +57 28.42881 +58 0 +59 13.83383 +60 28.44554 + +Charge difference profile (A^-1): +1 -0.00124268 +2 0.002180122 +3 0 +4 -0.001752752 +5 0.002728201 +6 0 +7 -0.002443246 +8 0.003545903 +9 0 +10 -0.004075334 +11 0.004671798 +12 0 +13 -0.005175024 +14 0.006206974 +15 0 +16 -0.006563572 +17 0.008211824 +18 0 +19 -0.009083382 +20 0.01144835 +21 0 +22 -0.01299445 +23 0.01753805 +24 0 +25 -0.01700862 +26 0.03064762 +27 0 +28 -0.02030165 +29 0.06342322 +30 0 +31 -0.01909551 +32 0.1832073 +33 0 +34 -0.005219386 +35 0.9839921 +36 0 +37 -4.344649 +38 -0.3993457 +39 -0.2288196 +40 0 +41 -0.2867897 +42 -0.1786086 +43 0 +44 -0.0437236 +45 -0.04094929 +46 0 +47 0.02298841 +48 0.003473195 +49 0 +50 0.01541988 +51 0.006923182 +52 0 +53 -0.0001348812 +54 0.004029276 +55 0 +56 -0.01143661 +57 -0.00341831 +58 0 +59 -0.02348614 +60 -0.02297395 + + +Inner cycle number 1: +Max det_pot = 0.004467597 + +Inner cycle number 2: +Max det_pot = 0.0008170275 + +Inner cycle number 3: +Max det_pot = 0.0007378104 + +Inner cycle number 4: +Max det_pot = 0.0006660764 + +Inner cycle number 5: +Max det_pot = 0.0006011379 + +Inner cycle number 6: +Max det_pot = 0.0005423835 + +Inner cycle number 7: +Max det_pot = 0.0004892518 +... converged at inner iteration number: 7 + +Converged potential from Poisson solver (V): +0 0.0007548363 +1 0.0008491507 +2 0.000838355 +3 0.0009062236 +4 0.001216895 +5 0.001374213 +6 0.001616954 +7 0.002179173 +8 0.002514439 +9 0.002939337 +10 0.003849944 +11 0.004402208 +12 0.005020096 +13 0.006200155 +14 0.006756307 +15 0.007270902 +16 0.008363694 +17 0.008299058 +18 0.007903878 +19 0.008036936 +20 0.005933861 +21 0.002888207 +22 0.0001599883 +23 -0.006833367 +24 -0.01585349 +25 -0.02517196 +26 -0.04234093 +27 -0.06316655 +28 -0.0854213 +29 -0.1219126 +30 -0.1641005 +31 -0.2095848 +32 -0.284864 +33 -0.367721 +34 -0.4569687 +35 -0.6696678 +36 -1.036574 +37 -0.7492967 +38 -0.466047 +39 -0.353738 +40 -0.241429 +41 -0.1318886 +42 -0.08842943 +43 -0.04497022 +44 -0.01664613 +45 -0.006497112 +46 0.003651907 +47 0.004839608 +48 0.004335524 +49 0.003831439 +50 0.001108299 +51 -0.0008589969 +52 -0.002826293 +53 -0.004009664 +54 -0.00647617 +55 -0.008942675 +56 -0.009662806 +57 -0.01314063 +58 -0.01661845 +59 -0.01670557 +Maximum potential change = 0.0004786412 +Maximum charge distribution change = 0.00213796 + +Current early stop count is: 0 + +Final result: +1 0.0007544229 +2 0.000848769 +3 0.000838005 +4 0.0009057941 +5 0.001216488 +6 0.001373833 +7 0.001616486 +8 0.002178732 +9 0.002514042 +10 0.002938881 +11 0.003849553 +12 0.004401921 +13 0.005019892 +14 0.00620011 +15 0.006756505 +16 0.007271567 +17 0.008364698 +18 0.008300557 +19 0.007906657 +20 0.008040329 +21 0.005938111 +22 0.002895179 +23 0.0001678751 +24 -0.006824233 +25 -0.01583948 +26 -0.02515689 +27 -0.04232441 +28 -0.06314244 +29 -0.08539648 +30 -0.1218867 +31 -0.1640643 +32 -0.2095491 +33 -0.2848283 +34 -0.3676731 +35 -0.4569221 +36 -0.6696208 +37 -1.036526 +38 -0.7492578 +39 -0.4660029 +40 -0.353702 +41 -0.241401 +42 -0.1318675 +43 -0.08841372 +44 -0.04495997 +45 -0.01664067 +46 -0.006493671 +47 0.003653331 +48 0.00483978 +49 0.004335322 +50 0.003830864 +51 0.00110783 +52 -0.0008593823 +53 -0.002826595 +54 -0.0040096 +55 -0.006475944 +56 -0.008942288 +57 -0.009662108 +58 -0.01313984 +59 -0.01661758 +60 -0.01670454 + +Charge: +1 4.000091 +2 3.996619 +3 0 +4 4.00061 +5 3.996057 +6 0 +7 4.001292 +8 3.995253 +9 0 +10 4.002932 +11 3.994113 +12 0 +13 4.004023 +14 3.992592 +15 0 +16 4.005421 +17 3.990573 +18 0 +19 4.007932 +20 3.98735 +21 0 +22 4.011852 +23 3.981247 +24 0 +25 4.015857 +26 3.968151 +27 0 +28 4.019159 +29 3.935362 +30 0 +31 4.017944 +32 3.815591 +33 0 +34 4.004077 +35 3.014793 +36 0 +37 32.76722 +38 14.21565 +39 28.65421 +40 0 +41 14.09714 +42 28.60118 +43 0 +44 13.86002 +45 28.46634 +46 0 +47 13.78736 +48 28.4191 +49 0 +50 13.80088 +51 28.41847 +52 0 +53 13.81048 +54 28.41854 +55 0 +56 13.82774 +57 28.42881 +58 0 +59 13.83383 +60 28.44554 + + +Running time: 58 min 55 sec + +Completed! + diff --git a/example_run/output/transmission.dat b/example_run/output/transmission.dat new file mode 100644 index 0000000..ef0f6da --- /dev/null +++ b/example_run/output/transmission.dat @@ -0,0 +1,71 @@ +-8.9 3.815002e-25 +-8.7 8.304008e-23 +-8.5 1.586231e-19 +-8.3 2.190623e-14 +-8.1 4.401821e-12 +-7.9 1.055414e-10 +-7.7 6.821804e-09 +-7.5 2.023376e-05 +-7.3 0.01949919 +-7.1 0.03293865 +-6.9 0.05143796 +-6.7 0.07407091 +-6.5 0.1893028 +-6.3 0.05444973 +-6.1 0.3475684 +-5.9 0.0840556 +-5.7 0.3652077 +-5.5 0.1348085 +-5.3 0.03181511 +-5.1 0.1326153 +-4.9 0.1310953 +-4.7 0.3002657 +-4.5 0.192021 +-4.3 0.06871119 +-4.1 0.04214104 +-3.9 0.06278343 +-3.7 0.1739274 +-3.5 0.1030083 +-3.3 0.1034279 +-3.1 0.1316472 +-2.9 0.03982197 +-2.7 0.1851129 +-2.5 0.2028524 +-2.3 0.1412886 +-2.1 0.01579131 +-1.9 0.0004214415 +-1.7 7.398859e-07 +-1.5 2.807147e-06 +-1.3 1.468309e-05 +-1.1 8.931969e-09 +-0.9 3.282992e-09 +-0.7 2.847685e-09 +-0.5 4.415736e-09 +-0.3 1.524737e-09 +-0.1 6.1285e-09 +0.1 6.64348e-06 +0.3 0.0005658686 +0.5 0.051737 +0.7 0.01822428 +0.9 0.006226945 +1.1 0.002674824 +1.3 0.004646922 +1.5 0.003949142 +1.7 0.003052251 +1.9 0.00587868 +2.1 0.006605221 +2.3 0.004003801 +2.5 0.003210791 +2.7 0.001659941 +2.9 0.001183303 +3.1 0.0001887055 +3.3 2.897398e-08 +3.5 1.891757e-10 +3.7 8.212547e-12 +3.9 6.301604e-13 +4.1 8.196538e-14 +4.3 1.506402e-14 +4.5 3.699331e-15 +4.7 1.190042e-15 +4.9 5.107185e-16 +5.1 2.684273e-16 diff --git a/example_run/output/transport.out b/example_run/output/transport.out new file mode 100644 index 0000000..09e5327 --- /dev/null +++ b/example_run/output/transport.out @@ -0,0 +1,130 @@ + + + +##################################################### +## ## +## Edge Contact Transport Simulation ## +## (Calculate transmission and LDOS) ## +## by Wushi Dong ## +## ## +##################################################### + + +2018-8-28 15:28:38 + +Number of running processors: 2 + +Parsing parameters ... + +**************************PARAMETERS************************* +temperature = 293 K +n_Gr = 6 +n_MoS2 = 4 +E_Fermi_Gr = 0 +doping = 1e14 +distance_Gr_S2 = 1.5 Ang +hopping_CS = -1 eV +energy_min = -9 eV +energy_max = 5 eV +energy_step = 0.02 eV +n_k_point = 2 +voltage_bias = 0 V +surface_conv = 1e-09 eV +pot_conv = 0.0005 V +sc_run_max = 1 +poisson_run_max = 30 +pot_damping = 0.1 +charge_damping = 0.1 +pot_damping_poisson = 0.9 +early_stop = 30 +pot_init = linear +hopping_file = ./input_files/mos2_hr.dat +fixed_charge_Gr = ./input_files/fixed_charge_Gr.dat +fixed_charge_MoS2 = ./input_files/fixed_charge_MoS2_1e14.dat +************************************************************* + +Creating materials ... +Graphene ... +MoS2 ... +Determined MoS2 Fermi level shift due to doping is: 1.04638 eV. + +Using created materials to make the edge contact device ... + +Setting up the transport solver ... + +Running the transport calculations ... + +The converged potential profile: +1 1.24354e-06 +2 2.54871e-06 +3 8.75553e-08 +4 -1.52493e-06 +5 1.76298e-06 +6 -1.74023e-07 +7 -2.55716e-06 +8 6.94923e-07 +9 -6.67834e-07 +10 -4.88758e-06 +11 -1.75399e-06 +12 -9.95158e-07 +13 -4.99416e-06 +14 -1.93743e-06 +15 -1.01958e-06 +16 -5.00244e-06 +17 -1.70745e-06 +18 -1.13462e-06 +19 -5.93884e-06 +20 -1.86333e-06 +21 -1.36059e-06 +22 -7.27265e-06 +23 -2.48873e-06 +24 -1.68606e-06 +25 -8.8659e-06 +26 2.7071e-06 +27 -1.21336e-06 +28 -1.00122e-05 +29 3.59427e-05 +30 5.544e-06 +31 6.84404e-06 +32 0.00030546 +33 8.29149e-05 +34 0.000280093 +35 0.00497572 +36 0.00190136 +37 -0.00340192 +38 -0.00199083 +39 -7.60049e-05 +40 -0.00014417 +41 -0.000212336 +42 -2.3521e-06 +43 -8.67126e-05 +44 -0.000171073 +45 1.70521e-05 +46 -9.10264e-05 +47 -0.000199105 +48 2.73204e-05 +49 -0.000102562 +50 -0.000232445 +51 1.6587e-05 +52 -0.000113438 +53 -0.000243464 +54 2.01861e-05 +55 -0.000103485 +56 -0.000227156 +57 1.66015e-05 +58 -0.000120963 +59 -0.000258527 +60 -3.41503e-06 + +Computing phase point 1 out of 1 ... + +Waiting for other processors... +All processors have finished! + + Collecting data from all processors... + + +Running time: 0 min 1 sec + +Completed! + diff --git a/example_run/parameters.txt b/example_run/parameters.txt new file mode 100644 index 0000000..e451fd8 --- /dev/null +++ b/example_run/parameters.txt @@ -0,0 +1,24 @@ +E_fermi_Gr -0.089 +n_Gr 9 +fixed_charge_Gr ./input_files/fixed_charge_Gr.txt +doping 1e14 +n_MoS2 6 +hopping_file ./input_files/mos2_hr.txt +fixed_charge_MoS2 ./input_files/fixed_charge_MoS2_4e14.txt +hopping_CS -1.0 +distance_Gr_S2 1.5 +pot_conv 5.0e-4 +sc_run_max 2000 +pot_damping 0.1 +charge_damping 0.1 +pot_damping_poisson 0.9 +voltage_bias 0.0 +early_stop 30 +pot_init linear +temperature 293 +n_k_point 32 +energy_min -9.0 +energy_max 5.0 +energy_step 2e-2 +surface_conv 1.0e-9 +poisson_run_max 200 diff --git a/example_run/run.sh b/example_run/run.sh new file mode 100644 index 0000000..958a775 --- /dev/null +++ b/example_run/run.sh @@ -0,0 +1,18 @@ +#!/bin/sh + +# SPECIFY WHERE EXECUTABLES ARE INSTALLED +INSTALL_DIR=../bin + + +# CREATE OUT/ DIRECTORY +if [ ! -d out ]; then + mkdir -p out + + +# RUN + +# Self-consistent simulation +mpirun -n 32 ${INSTALL_DIR}/self_consistent + +# Calculate transport properties based on converged electrostatics +mpirun -n 32 ${INSTALL_DIR}/transport diff --git a/example_run/self_consistent.sbatch b/example_run/self_consistent.sbatch new file mode 100644 index 0000000..f7e08a7 --- /dev/null +++ b/example_run/self_consistent.sbatch @@ -0,0 +1,24 @@ +#!/bin/bash + +#SBATCH --job-name=self_consistent + +#SBATCH --output=self_consistent.out + +#SBATCH --time=10:00:00 + +#SBATCH --exclusive + +# receive an email when job starts, ends, and fails +#SBATCH --mail-type=BEGIN,END,FAIL + +#SBATCH --ntasks=32 + +#SBATCH --partition=sandyb + +# load the module(s) +module load openmpi +module load armadillo + +# run +mpirun -n 32 ../self_consistent + diff --git a/example_run/transport.sbatch b/example_run/transport.sbatch new file mode 100644 index 0000000..8465d81 --- /dev/null +++ b/example_run/transport.sbatch @@ -0,0 +1,24 @@ +#!/bin/bash + +#SBATCH --job-name=transport + +#SBATCH --output=transport.out + +#SBATCH --time=1:00:00 + +#SBATCH --exclusive + +## receive an email when job starts, ends, and fails +##SBATCH --mail-type=BEGIN,END,FAIL + +#SBATCH --ntasks=2 + +#SBATCH --partition=sandyb + +# load the module(s) +module load openmpi +module load armadillo + +# run +mpirun -n 2 ./transport + diff --git a/include/CentralRegionEdgeContact.h b/include/CentralRegionEdgeContact.h new file mode 100644 index 0000000..d143849 --- /dev/null +++ b/include/CentralRegionEdgeContact.h @@ -0,0 +1,156 @@ + +// @author Wushi Dong + +// CentralRegionEdgeContact.h +// Purpose: The central region of a edge contact device. It contains information +// on the geometry and Hamiltonian of the edge contact structure. + + +#ifndef CENTRALREGIONEDGECONTACT_H +#define CENTRALREGIONEDGECONTACT_H + +#include "header.h" +#include "Parameters.h" +#include "Material.h" +#include "Graphene.h" +#include "MoS2.h" + + +class CentralRegionEdgeContact +{ + public: + // Constructor + CentralRegionEdgeContact(const Parameters ¶meters, const Graphene + &rGraphene, const MoS2 &rMoS2): + mrGraphene(rGraphene), + mNumPrincipalLayerGraphene(parameters.mNumPrincipalLayerGraphene), + mNumUnitCellXGraphene(rGraphene.GetNumUnitCellX()), + mNumUnitCellYGraphene(rGraphene.GetNumUnitCellY()), + mNumWannierGraphene(rGraphene.GetNumWannier()), + mLatticeConstantGraphene(rGraphene.GetLatticeConstant()), + mrMoS2(rMoS2), + mNumPrincipalLayerMoS2(parameters.mNumPrincipalLayerMoS2), + mNumUnitCellXMoS2(rMoS2.GetNumUnitCellX()), + mNumUnitCellYMoS2(rMoS2.GetNumUnitCellY()), + mNumWannierMoS2(rMoS2.GetNumWannier()), + mLatticeConstantMoS2(rMoS2.GetLatticeConstant()), + mNumNearestNeighborsMoS2(rMoS2.GetNumNearestNeighbors()), + mpHoppingData(rMoS2.GetHoppingData()), + mYShift(0.2 * rGraphene.GetLatticeConstant()), /* We find that such shift + can give the most + stable interfacial + structure */ + mHoppingCS(parameters.mHoppingCS), + mDistanceGrS2(parameters.mDistanceGrS2) + { +// cout << "[Device] Creating central region for Graphene-MoS2 edge +// contact ..." << endl << endl; + + mNumWannierS2 = 6; + mNumWannierMo = 5; + }; + + // Destructor + ~CentralRegionEdgeContact(); + + // Gets the interaction with the left Graphene region + cx_mat GetInteractionGrapheneS2(const double phase) const; + + // Gets the number of principal layers of the left Graphene region + const int GetNumPrincipalLayerGraphene() const; + + // Gets the graphene lattice constant + double GetLatticeConstantGraphene() const; + + // Gets the number of WFs in a unit cell of S2 + const int GetNumWannierS2() const; + + // Gets the number of WFs in a unit cell of Mo + const int GetNumWannierMo() const; + + // Gets the Hamiltonian of the interface S2 dimer + cx_mat GetHamiltonianS2(const double phase) const; + + // Gets the interaction with the right MoS2 region + cx_mat GetInteractionS2MoS2(const double phase) const; + + // Gets the number of principal layers of the left Graphene region + const int GetNumPrincipalLayerMoS2() const; + + // Gets the MoS2 lattice constant + double GetLatticeConstantMoS2() const; + + private: + const Graphene &mrGraphene; + int mNumPrincipalLayerGraphene; + int mNumUnitCellXGraphene; + int mNumUnitCellYGraphene; + int mNumWannierGraphene; + int mLatticeConstantGraphene; + + // Total number of Wannier functions for the two S atom in MoS2 unit cell + int mNumWannierS2; + int mNumWannierMo; + + const MoS2 &mrMoS2; + int mNumPrincipalLayerMoS2; + int mNumUnitCellXMoS2; + int mNumUnitCellYMoS2; + int mNumWannierMoS2; + int mLatticeConstantMoS2; + int mNumNearestNeighborsMoS2; + double *mpHoppingData; + + // Relative shift along the y-axis between the two materials + double mYShift; + + // Hopping between the pz-like WF of the graphene carbon atom and the + // px-like WF of the MoS2 sulfur atom closest to the interface + double mHoppingCS; + + // Interfacial distance between graphene and MoS2 + double mDistanceGrS2; + + // Gets the interaction between interface S2 and the MoS2 unit cells + cx_mat GetS2MoS2Interaction(const int y, const double phase) const; + +}; + +inline +const int CentralRegionEdgeContact::GetNumPrincipalLayerGraphene() const +{ + return mNumPrincipalLayerGraphene; +} + +inline +double CentralRegionEdgeContact::GetLatticeConstantGraphene() const +{ + return mrGraphene.GetLatticeConstant(); +} + +inline +const int CentralRegionEdgeContact::GetNumWannierS2() const +{ + return mNumWannierS2; +} + +inline +const int CentralRegionEdgeContact::GetNumWannierMo() const +{ + return mNumWannierMo; +} + +inline +const int CentralRegionEdgeContact::GetNumPrincipalLayerMoS2() const +{ + return mNumPrincipalLayerMoS2; +} + +inline +double CentralRegionEdgeContact::GetLatticeConstantMoS2() const +{ + return mrMoS2.GetLatticeConstant(); +} + + +#endif diff --git a/include/ChargeProfile.h b/include/ChargeProfile.h new file mode 100644 index 0000000..c696886 --- /dev/null +++ b/include/ChargeProfile.h @@ -0,0 +1,66 @@ +// @author Wushi Dong + +// ChargeProfile.h +// Purpose: Charge profile + +#ifndef CHARGEPROFILE_H +#define CHARGEPROFILE_H + +#include "Parameters.h" +#include "DeviceEdgeContact.h" + +class ChargeProfile +{ + public: + // Constructor + ChargeProfile(int n_grid): + mNumGrid(n_grid){ + mpCharge = (double *)calloc(mNumGrid, sizeof(double)); + } + + ChargeProfile(const Parameters &rParameters): + mNumGrid(6 * (rParameters.mNumPrincipalLayerGraphene + + rParameters.mNumPrincipalLayerMoS2)){ + mpCharge = (double *)calloc(mNumGrid, sizeof(double)); + } + + ChargeProfile(const DeviceEdgeContact &rDeviceEdgeContact): + mNumGrid(6 * (rDeviceEdgeContact.GetNumPrincipalLayerGraphene() + + rDeviceEdgeContact.GetNumPrincipalLayerMoS2())){ + mpCharge = (double *)calloc(mNumGrid, sizeof(double)); + } + + // Destructor + ~ChargeProfile(); + + const int GetNumGrid() const; + + void SetCharge(double Charge[]); + + double *GetCharge() const; + + void Print() const; + + protected: + // Number of grid point + int mNumGrid; + + // Charge profile + double *mpCharge; +}; + + +inline +const int ChargeProfile::GetNumGrid() const +{ + return mNumGrid; +} + +inline +double *ChargeProfile::GetCharge() const +{ + return mpCharge; +} + +#endif + diff --git a/include/ChargeSolver.h b/include/ChargeSolver.h new file mode 100644 index 0000000..a8923ed --- /dev/null +++ b/include/ChargeSolver.h @@ -0,0 +1,169 @@ +// @author Wushi Dong + +// ChargeSolver.h +// Purpose: Calculates charge profile based on the Keldysh formalism given +// certain electrostatic potential. + +#ifndef CHARGERSOLVER_H +#define CHARGERSOLVER_H + +#include "Parameters.h" +#include "DeviceEdgeContact.h" +#include "ChargeProfile.h" +#include "PotentialProfile.h" +#include "EnergyRange.h" +#include "Utils.h" + +class ChargeSolver +{ + public: + // Constructor + ChargeSolver(const Parameters &rParameters, const DeviceEdgeContact + &rDeviceEdgeContact): + + mEnergyRange(rParameters), + + mrDeviceEdgeContact(rDeviceEdgeContact), + + mNumUnitCellXGraphene(rDeviceEdgeContact.GetNumUnitCellXGraphene()), + + mNumUnitCellYGraphene(rDeviceEdgeContact.GetNumUnitCellYGraphene()), + + mNumWannierGraphene(rDeviceEdgeContact.GetNumWannierGraphene()), + + mNumPrincipalLayerGraphene( + rDeviceEdgeContact.GetNumPrincipalLayerGraphene()), + + mNumWannierS2(rDeviceEdgeContact.GetNumWannierS2()), + + mNumWannierMo(rDeviceEdgeContact.GetNumWannierMo()), + + mNumUnitCellXMoS2(rDeviceEdgeContact.GetNumUnitCellXMoS2()), + + mNumUnitCellYMoS2(rDeviceEdgeContact.GetNumUnitCellYMoS2()), + + mNumWannierMoS2(rDeviceEdgeContact.GetNumWannierMoS2()), + + mNumPrincipalLayerMoS2(rDeviceEdgeContact.GetNumPrincipalLayerMoS2()), + + mCriteria(rParameters.mSurfaceGreensFunctionConv), + + mKT(constants::BOLTZMANN_CONSTANT * rParameters.mTemperature), + + mVoltageBias(rParameters.mVoltageBias) + + { + mNumGridPrincipalLayer = 6; + mNumWannierSupercellGraphene = mNumWannierGraphene + * mNumUnitCellXGraphene * mNumUnitCellYGraphene; + mNumWannierSupercellS2 = mNumWannierS2 * 1 * mNumUnitCellYMoS2; + mNumWannierSupercellMoS2 = mNumWannierMoS2 * mNumUnitCellXMoS2 + * mNumUnitCellYMoS2; + mEta = mKT; + mNumGridLDOS = 4; + } + + // Destructor + ~ChargeSolver(); + + // Sets Hamiltonian from the member device object + void SetHamiltonians(const double phase); + + // Solves for charge density profile + void SolveCharge(ChargeProfile, const PotentialProfile); + + // Solves for transmission and LDOS + void SolveTransmissionAndLDOS(double *, double *, const PotentialProfile &, const EnergyRange &); + + private: + EnergyRange mEnergyRange; + + const DeviceEdgeContact &mrDeviceEdgeContact; + + Utils mUtils; + + int mNumGridPrincipalLayer; + + // Graphene + int mNumUnitCellXGraphene; + + int mNumUnitCellYGraphene; + + int mNumWannierGraphene; + + int mNumWannierSupercellGraphene; + + int mNumPrincipalLayerGraphene; + + cx_mat mPrincipalLayerHamiltonianGraphene; + + cx_mat mPrincipalLayerInteractionGraphene; + + // Graphene - S2 + cx_mat mInteractionGrapheneS2; + + // S2 + int mNumWannierS2; + + int mNumWannierSupercellS2; + + int mNumWannierMo; + + cx_mat mHamiltonianS2; + + // S2 - MoS2 + cx_mat mInteractionS2MoS2; + + //MoS2 + int mNumUnitCellXMoS2; + + int mNumUnitCellYMoS2; + + int mNumWannierMoS2; + + int mNumWannierSupercellMoS2; + + int mNumPrincipalLayerMoS2; + + cx_mat mPrincipalLayerHamiltonianMoS2; + + cx_mat mPrincipalLayerInteractionMoS2; + + // Convergence criteria for calculating surface Green's functions + double mCriteria; + + // Boltzman constant * Temperature + double mKT; + + // Broadening + double mEta; + + double mVoltageBias; + + // Transmission and LDOS calculation + // Number of grids for LDOS + int mNumGridLDOS; + + + // Add electrostatic potential to the Hamiltonian of left graphene lead + cx_mat add_pot_Gr_left(cx_mat PL, double LEFT_POT); + + // Add electrostatic potential to Hamiltonian of graphene in central region + cx_mat add_pot_Gr(cx_mat PL, int i_scat_Gr, double * pot); + + // Add electrostatic potential to the Hamiltonian of interface S2 + cx_mat add_pot_s2(cx_mat PL, double * pot, int mNumPrincipalLayerGraphene); + + // Add electrostatic potential to Hamiltonian of MoS2 in central region + cx_mat add_pot_MoS2(cx_mat PL, int i_scat_MoS2, double * pot, int + mNumPrincipalLayerGraphene); + + // Add electrostatic potential to the Hamiltonian of right MoS2 lead + cx_mat add_pot_MoS2_right(cx_mat PL, double RIGHT_POT); + + cx_mat GetLeadSurfaceGreensFunc(cx_mat principal_layer_hamiltonian, cx_mat principal_layer_interaction, std::complex energy); + +}; + + +#endif diff --git a/include/DeviceEdgeContact.h b/include/DeviceEdgeContact.h new file mode 100644 index 0000000..2ebf6a0 --- /dev/null +++ b/include/DeviceEdgeContact.h @@ -0,0 +1,252 @@ + +// @author Wushi Dong + +// DeviceEdgeContact.h +// Purpose: The electron transport device based on the edge contact. It consists +// of two leads, a central region and the materials that produce these parts. +// This is the main input object to the transport simulator. + + +#ifndef DEVICEEDGECONTACT_H +#define DEVICEEDGECONTACT_H + +#include "Parameters.h" +#include "Material.h" +#include "Graphene.h" +#include "MoS2.h" +#include "Lead.h" +#include "CentralRegionEdgeContact.h" + +class DeviceEdgeContact +{ + public: + DeviceEdgeContact(const Parameters &rParameters, const Graphene &rGraphene, + const MoS2 &rMoS2): + mrGraphene(rGraphene), + mLeftGrapheneLead(rParameters, rGraphene), + mrMoS2(rMoS2), + mRightMoS2Lead(rParameters, rMoS2), + mCentralRegionEdgeContact(rParameters, rGraphene, rMoS2){ + } + + ~DeviceEdgeContact(); + + // Graphene lead + // Gets the Number of unit cell repetitions in a supercell along the x axis + // for Graphene + int GetNumUnitCellXGraphene() const; + + // Gets the Number of unit cell repetitions in a supercell along the Y axis + // for Graphene + int GetNumUnitCellYGraphene() const; + + // Gets the principal layer Hamiltonian within the left Graphene lead + cx_mat GetPrincipalLayerHamiltonianGrapheneLead(const double phase) const; + + // Gets the principal layer interaction within the left Graphene lead + cx_mat GetPrincipalLayerInteractionGrapheneLead(const double phase) const; + +// // Gets the interaction with the left Graphene lead +// cx_mat GetInteractionWithLeftGrapheneLead(const double phase) const; + + // Gets the number of WFs in a single unit cell for Graphene + const int GetNumWannierGraphene() const; + + // Gets the number of principal layers of the left Graphene region + const int GetNumPrincipalLayerGraphene() const; + + // Gets the Graphene lattice constant + double GetGrapheneLatticeConstant() const; + + + // Central region + // Gets the interaction with the left Graphene region + cx_mat GetInteractionGrapheneS2(const double phase) const; + + // Gets the Hamiltonian of the interface S2 dimer + cx_mat GetHamiltonianS2(const double phase) const; + + // Gets the number of WFs in a single unit cell for S2 + const int GetNumWannierS2() const; + + // Gets the number of WFs in a single unit cell for Mo + const int GetNumWannierMo() const; + + // Gets the interaction with the right MoS2 region + cx_mat GetInteractionS2MoS2(const double phase) const; + + + // MoS2 lead + // Gets the Number of unit cell repetitions in a supercell along the x axis + // for MoS2 + int GetNumUnitCellXMoS2() const; + + // Gets the Number of unit cell repetitions in a supercell along the y axis + // for MoS2 + int GetNumUnitCellYMoS2() const; + + // Gets the number of WFs in a single unit cell for MoS2 + const int GetNumWannierMoS2() const; + + // Gets the number of principal layers of the left Graphene region + const int GetNumPrincipalLayerMoS2() const; + +// // Gets the interaction with the right MoS2 lead +// cx_mat GetInteractionWithRightMoS2Lead(const double phase) const; + + // Gets the principal layer Hamiltonian within the right MoS2 lead + cx_mat GetPrincipalLayerHamiltonianMoS2Lead(const double phase) const; + + // Gets the principal layer interaction within the right MoS2 lead + cx_mat GetPrincipalLayerInteractionMoS2Lead(const double phase) const; + + // Gets the MoS2 lattice constant + double GetMoS2LatticeConstant() const; + + private: + + const Graphene &mrGraphene; + + const Lead mLeftGrapheneLead; + + const MoS2 &mrMoS2; + + const Lead mRightMoS2Lead; + + const CentralRegionEdgeContact mCentralRegionEdgeContact; + +}; + +inline +int DeviceEdgeContact::GetNumUnitCellXGraphene() const +{ + return mrGraphene.GetNumUnitCellX(); +} + +inline +int DeviceEdgeContact::GetNumUnitCellYGraphene() const +{ + return mrGraphene.GetNumUnitCellY(); +} + +inline +cx_mat DeviceEdgeContact::GetPrincipalLayerHamiltonianGrapheneLead(const double + phase) const +{ + return mLeftGrapheneLead.GetPrincipalLayerHamiltonian(phase); +} + +inline +cx_mat DeviceEdgeContact::GetPrincipalLayerInteractionGrapheneLead(const double + phase) const +{ + return mLeftGrapheneLead.GetPrincipalLayerInteractionX(phase); +} + +inline +const int DeviceEdgeContact::GetNumWannierGraphene() const +{ + return mrGraphene.GetNumWannier(); +} + +inline +const int DeviceEdgeContact::GetNumPrincipalLayerGraphene() const +{ + return mCentralRegionEdgeContact.GetNumPrincipalLayerGraphene(); +} + +inline +double DeviceEdgeContact::GetGrapheneLatticeConstant() const +{ + return mCentralRegionEdgeContact.GetLatticeConstantGraphene(); +} + + +inline +cx_mat DeviceEdgeContact::GetInteractionGrapheneS2(double phase) const +{ + return mCentralRegionEdgeContact.GetInteractionGrapheneS2(phase); +} + +inline +cx_mat DeviceEdgeContact::GetHamiltonianS2(double phase) const +{ + return mCentralRegionEdgeContact.GetHamiltonianS2(phase); +} + +inline +const int DeviceEdgeContact::GetNumWannierS2() const +{ + return mCentralRegionEdgeContact.GetNumWannierS2(); +} + +inline +const int DeviceEdgeContact::GetNumWannierMo() const +{ + return mCentralRegionEdgeContact.GetNumWannierMo(); +} + +inline +cx_mat DeviceEdgeContact::GetInteractionS2MoS2(double phase) const +{ + return mCentralRegionEdgeContact.GetInteractionS2MoS2(phase); +} + + +inline +int DeviceEdgeContact::GetNumUnitCellXMoS2() const +{ + return mrMoS2.GetNumUnitCellX(); +} + +inline +int DeviceEdgeContact::GetNumUnitCellYMoS2() const +{ + return mrMoS2.GetNumUnitCellY(); +} + +inline +const int DeviceEdgeContact::GetNumWannierMoS2() const +{ + return mrMoS2.GetNumWannier(); +} + +inline +const int DeviceEdgeContact::GetNumPrincipalLayerMoS2() const +{ + return mCentralRegionEdgeContact.GetNumPrincipalLayerMoS2(); +} + +inline cx_mat DeviceEdgeContact::GetPrincipalLayerHamiltonianMoS2Lead(const + double phase) const +{ + return mRightMoS2Lead.GetPrincipalLayerHamiltonian(phase); +} + +inline cx_mat DeviceEdgeContact::GetPrincipalLayerInteractionMoS2Lead(const + double phase) const +{ + return mRightMoS2Lead.GetPrincipalLayerInteractionX(phase); +} + +inline +double DeviceEdgeContact::GetMoS2LatticeConstant() const +{ + return mCentralRegionEdgeContact.GetLatticeConstantMoS2(); +} + +//inline +//cx_mat DeviceEdgeContact::GetInteractionWithLeftGrapheneLead(const double phase) +// const +//{ +// return mLeftGrapheneLead.GetPrincipalLayerInteractionX(phase); +//} + +//inline +//cx_mat DeviceEdgeContact::GetInteractionWithRightMoS2Lead(const double phase) +// const +//{ +// return mRightMoS2Lead.GetPrincipalLayerInteractionX(phase); +//} + +#endif diff --git a/include/EnergyRange.h b/include/EnergyRange.h new file mode 100644 index 0000000..b0175ea --- /dev/null +++ b/include/EnergyRange.h @@ -0,0 +1,30 @@ +// @author Wushi Dong + +// EnergyRange.h +// Purpose: Class of energy range containing min, max, spacing, and number of +// point + +#ifndef ENERGYRANGE_H +#define ENERGYRANGE_H + +#include "OneDimRange.h" +#include "Parameters.h" + +/* Potential profile class */ + +class EnergyRange : public OneDimRange +{ + public: + // Constructor + EnergyRange(double start, double end, int n): OneDimRange(start, end, n){} + EnergyRange(double start, double end, double spacing): OneDimRange(start, + end, spacing){} + EnergyRange(Parameters parameters): OneDimRange(parameters.mEnergyMin, + parameters.mEnergyMax, parameters.mEnergyStep){} + + // Destructor + ~EnergyRange(); +}; + +#endif + diff --git a/include/FixedChargeProfile.h b/include/FixedChargeProfile.h new file mode 100644 index 0000000..0998f6d --- /dev/null +++ b/include/FixedChargeProfile.h @@ -0,0 +1,50 @@ +// @author Wushi Dong + +// FixedChargeProfile.h +// Purpose: + +#ifndef FIXEDCHARGEPROFILE_H +#define FIXEDCHARGEPROFILE_H + +#include +#include +#include + +#include "Parameters.h" +#include "ChargeProfile.h" + +class FixedChargeProfile : public ChargeProfile +{ + public: + // Constructor + FixedChargeProfile(const int rank, const Parameters &rParameters): + ChargeProfile(rParameters), + mRank(rank), + mFixedChargeFileGr(rParameters.mFixedChargeFileGr), + mNumPrincipalLayerGraphene(rParameters.mNumPrincipalLayerGraphene), + mFixedChargeFileMoS2(rParameters.mFixedChargeFileMoS2), + mNumPrincipalLayerMoS2(rParameters.mNumPrincipalLayerMoS2) + { + std::cout << "Reading the fixed charges" << endl; + GetFixedCharge(); + } + + // Destructor + ~FixedChargeProfile(); + +// virtual void Print() const; + + private: + // Rank + const int mRank; + + std::string mFixedChargeFileGr; + int mNumPrincipalLayerGraphene; + + std::string mFixedChargeFileMoS2; + int mNumPrincipalLayerMoS2; + + void GetFixedCharge(); +}; + +#endif diff --git a/include/Graphene.h b/include/Graphene.h new file mode 100644 index 0000000..52012fa --- /dev/null +++ b/include/Graphene.h @@ -0,0 +1,91 @@ +// @author Wushi Dong + +// Graphene.h +// Purpose: Class that contains information for zigzag graphene + +#ifndef GRAPHENE_H +#define GRAPHENE_H + +#include "header.h" +#include "Parameters.h" +#include "Material.h" + +// Contains information (name, geometry, Hamiltonian) of zigzag graphene +class Graphene : public Material +{ + public: + // Constructor + // @param rParameters Reference to a Parameters object + Graphene(const Parameters &); + + // Destructor + ~Graphene(); + + // Sets the Graphene nearest hopping + void SetHopping(const double hopping); + + // Sets the Hamiltonian within Graphene unit cell + void SetUnitCellHamiltonian(); + + // Sets the interaction with the next Graphene unit cell along the x axis + void SetUnitCellInteractionX(); + + // Sets the interaction with the next Graphene unit cell along the y axis + void SetUnitCellInteractionY(); + + // Gets the Hamiltonian within Graphene unit cell + cx_mat GetUnitCellHamiltonian() const; + + // Gets the interaction with the next Graphene unit cell along the x axis + cx_mat GetUnitCellInteractionX() const; + + // Gets the interaction with the next Graphene unit cell along the y axis + cx_mat GetUnitCellInteractionY() const; + + // Gets the Hamiltonian within Graphene principal layer + virtual cx_mat GetPrincipalLayerHamiltonian(const double phase) const; + + // Gets the interaction with the next Graphene principal layer along the + // x axis + virtual cx_mat GetPrincipalLayerInteractionX(const double phase) const; + + private: + // Graphene nearest hopping + double mHopping; + + // Hamiltonian within Material unit cell + cx_mat mUnitCellHamiltonian; + + // Interaction with the next Material unit cell along the x axis + cx_mat mUnitCellInteractionX; + + // Interaction with the next Material unit cell along the y axis + cx_mat mUnitCellInteractionY; +}; + + +inline +void Graphene::SetHopping(const double hopping) +{ + mHopping = hopping; +} + +inline +cx_mat Graphene::GetUnitCellHamiltonian() const +{ + return mUnitCellHamiltonian; +} +inline +cx_mat Graphene::GetUnitCellInteractionX() const +{ + return mUnitCellInteractionX; +} + +inline +cx_mat Graphene::GetUnitCellInteractionY() const +{ + return mUnitCellInteractionY; +} + + +#endif diff --git a/include/Lead.h b/include/Lead.h new file mode 100644 index 0000000..719c028 --- /dev/null +++ b/include/Lead.h @@ -0,0 +1,84 @@ +// @author Wushi Dong + +// Lead.h +// Purpose: Lead used by a electron transport device + +#ifndef LEAD_H +#define LEAD_H + +#include "Parameters.h" +#include "Material.h" + +class Lead +{ + public: + // Constructor + Lead(const Parameters, const Material &rMaterial): + mrMaterial(rMaterial){}; + ~Lead(); // Destructor + +// // Set Lead Hamiltonian +// void SetLeadHamiltonian(const cx_mat LeadHamiltonian); + +// // Set Lead Interaction +// void SetLeadInteraction(const cx_mat LeadInteraction); + +// // Set convergence criteria for calculating surface Green's functions from +// input parameters +// void SetCriteria(const Parameters parameters); + + // Get Lead Hamiltonian for one supercell + arma::cx_mat GetPrincipalLayerHamiltonian(const double phase) const; + + // Get Lead Interaction between supercells + arma::cx_mat GetPrincipalLayerInteractionX(const double phase) const; + +// // Calculate Lead surface Green's function by Sancho-Rubio's method +// cx_mat GetSurfaceGreensFunction(const complex energy, const double +// eta, const double phase) const; + + private: + + // Material for making the lead + const Material &mrMaterial; + +// // Lead Hamiltonian for one supercell +// cx_mat mLeadHamiltonian; + +// // Lead Interaction between supercells +// cx_mat mLeadInteraction; + +}; + + +//inline +//void Lead::SetLeadHamiltonian(const cx_mat LeadHamiltonian) +//{ +// mLeadHamiltonian = LeadHamiltonian; +//} +// +//inline +//void Lead::SetLeadInteraction(const cx_mat LeadInteraction) +//{ +// mLeadInteraction = LeadInteraction; +//} + +//inline +//void Lead::SetCriteria(const Parameters parameters) +//{ +// mCriteria = parameters.mSurfaceGreensFunctionConv; +//} + +inline +cx_mat Lead::GetPrincipalLayerHamiltonian(const double phase) const +{ + return mrMaterial.GetPrincipalLayerHamiltonian(phase);; +} + +inline +cx_mat Lead::GetPrincipalLayerInteractionX(const double phase) const +{ + return mrMaterial.GetPrincipalLayerInteractionX(phase);; +} + +#endif diff --git a/include/Material.h b/include/Material.h new file mode 100644 index 0000000..a23d221 --- /dev/null +++ b/include/Material.h @@ -0,0 +1,109 @@ +// @author Wushi Dong + +// Material.h +// Purpose: Class that contains information for a generic material + +#ifndef MATERIAL_H +#define MATERIAL_H + +#include +#include + +using namespace arma; + +// Contains information (name, geometry, Hamiltonian) of a generic material +class Material +{ + public: + // Constructor + Material(); + + // Destructor + virtual ~Material(); + + // Gets the material name + const std::string GetName() const; + + // Gets the lattice constant + const double GetLatticeConstant() const; + + // Gets the number of Wannier Funtions (WFs) used in a single unit cell + const int GetNumWannier() const; + + // Gets the number of unit cell repetitions in a supercell along the x axis + const int GetNumUnitCellX() const; + + // Gets the number of unit cell repetitions in a supercell along the x axis + const int GetNumUnitCellY() const; + + // Gets the Hamiltonian within a principal layer + // + // @param phase The phase in the periodic direction for the current + // calculation. + // @return Hamiltonian for a principal layer + virtual cx_mat GetPrincipalLayerHamiltonian(const double phase) const + = 0; + + // Gets the interaction between two adjacent principal layers + // + // @param phase The phase in the periodic direction for the current + // calculation. + // @return The interaction between two adjacent principal layers + virtual cx_mat GetPrincipalLayerInteractionX(const double phase) const + = 0; + + protected: + // Material prefix + std::string mName; + + // Lattice constant + double mLatticeConstant; + + // Fermi level + double mFermiLevel; + + // Number of WFs in a single unit cell + int mNumWannier; + + // Number of unit cell repetitions in a supercell along the x axis + int mNumUnitCellX; + + // Number of unit cell repetitions in a supercell along the y axis + int mNumUnitCellY; + +// // Hamiltonian for one supercell +// cx_mat mPrincipalLayerHamiltonian; + +// // Interaction between two supercells along x-axis cx_mat +// mPrincipalLayerInteractionX; + +}; + + +inline const std::string Material::GetName() const +{ + return mName; +} + +inline const double Material::GetLatticeConstant() const +{ + return mLatticeConstant; +} + +inline const int Material::GetNumWannier() const +{ + return mNumWannier; +} + +inline const int Material::GetNumUnitCellX() const +{ + return mNumUnitCellX; +} + +inline const int Material::GetNumUnitCellY() const +{ + return mNumUnitCellY; +} + + +#endif diff --git a/include/MoS2.h b/include/MoS2.h new file mode 100644 index 0000000..e64ec04 --- /dev/null +++ b/include/MoS2.h @@ -0,0 +1,114 @@ +// @author Wushi Dong + +// MoS2.h +// Purpose: Class that contains information for material MoS2 + +#ifndef MOS2_H +#define MOS2_H + +#include +#include +//#include +#include +#include "mpi.h" + +#include "header.h" +#include "Parameters.h" +#include "Material.h" +#include "Graphene.h" + +/* MoS2 class */ + +class MoS2 : public Material +{ + public: + // Constructor + MoS2(const int rank, Parameters &rParameters, const Graphene &rGraphene): + mRank(rank), + mHoppingFile(rParameters.mHoppingFile) + { + mName = "MoS2"; + mNumWannier = 11; + mNumWannierMo = 5; + mNumNearestNeighbors = 7; + mNumUnitCellX = 2; + mNumUnitCellY = 3; + + // Determines MoS2 lattice constant from graphene to exactly match the + // widths of their supercells + mLatticeConstant = rGraphene.GetLatticeConstant() + * double(rGraphene.GetNumUnitCellY()) / double(mNumUnitCellY); + mpHoppingData = (double *)calloc((2 * mNumNearestNeighbors + 1) * (2 + * mNumNearestNeighbors + 1) * mNumWannier * mNumWannier, + sizeof(double)); + + SetFermiLevel(rParameters); + + SetHoppingData(); + } + + ~MoS2(); // Destructor + +// // Sets the order of nearest neighbors +// void SetNumNearestNeighbors(const int n_nearest_neighbors); + + // Gets the order of nearest neighbors + const int GetNumNearestNeighbors() const; + + // Gets the hopping parameters data + double *GetHoppingData() const; + + // Gets the Hamiltonian within MoS2 principal layer + virtual cx_mat GetPrincipalLayerHamiltonian(const double phase) const; + + // Sets the interaction with the next MoS2 principal layer along the x axis + virtual cx_mat GetPrincipalLayerInteractionX(const double phase) const; + + private: + + // Rank + const int mRank; + + // Number of Wannier functions for Mo atom + int mNumWannierMo; + + // Name of the Wannier90 output file containing MoS2 hopping parameters + const std::string mHoppingFile; + + // MoS2 order of nearest neighbors in the x-y plane included in the + // Wannier90 output file + int mNumNearestNeighbors; + + // MoS2 hopping parameters + double *mpHoppingData; + + // Sets MoS2 hopping parameters from the Wannier90 output file + void SetHoppingData(); + + // Sets MoS2 Fermi level according to input doping level + void SetFermiLevel(Parameters &rParameters); + + // Used for constructing Hamiltonian between MoS2 unit cells + cx_mat ConstructMoS2Hamiltonian(const int x, const int y, const double + phase) const; +}; + +//inline +//void MoS2::SetNumNearestNeighbors(const int n_nearest_neighbors) +//{ +// mNumNearestNeighbors = n_nearest_neighbors; +//} + +inline +const int MoS2::GetNumNearestNeighbors() const +{ + return mNumNearestNeighbors; +} + +inline +double *MoS2::GetHoppingData() const +{ + return mpHoppingData; +} + +#endif diff --git a/include/OneDimRange.h b/include/OneDimRange.h new file mode 100644 index 0000000..bafdb99 --- /dev/null +++ b/include/OneDimRange.h @@ -0,0 +1,34 @@ +// @author Wushi Dong + +// OneDimRange.h +// Purpose: Class of one-dimensional range containing min, max, spacing, and +// number of points. It can also serve as base class for specified +// one-dimensional properties. + +#ifndef ONEDIMRANGE_H +#define ONEDIMRANGE_H + +#include + +class OneDimRange +{ + public: + // Constructor + OneDimRange(double start, double end, int n): mStart(start), mEnd(end), + mN(n), mSpacing((end - start) / double(n)){} + OneDimRange(double start, double end, double spacing): mStart(start), + mEnd(end), mN(int((end - start) / spacing) + 1), mSpacing(spacing){} + + // Destructor + ~OneDimRange(); + + double mStart; + double mEnd; + int mN; + double mSpacing; + + void Print() const; +}; + +#endif + diff --git a/include/OneDimRange_template.h b/include/OneDimRange_template.h new file mode 100644 index 0000000..ce38862 --- /dev/null +++ b/include/OneDimRange_template.h @@ -0,0 +1,24 @@ +// +#ifndef ONEDIMRANGE_H +#define ONEDIMRANGE_H + +#include "header.h" + +/* Potential profile class */ +template class OneDimRange +{ + public: +// OneDimRange(numtype start, numtype end, int n): mStart(start), mEnd(end), mN(n), mSpacing((end - start) / double(n)){} + OneDimRange(numtype start, numtype end, numtype spacing): mStart(start), mEnd(end), mN(int((end - start) / spacing)), mSpacing(spacing){} +// ~OneDimRange(); + + numtype mStart; + numtype mEnd; + int mN; + numtype mSpacing; + +// void Print() const; +}; + +#endif + diff --git a/include/Output.h b/include/Output.h new file mode 100644 index 0000000..0159d07 --- /dev/null +++ b/include/Output.h @@ -0,0 +1,41 @@ +// @author Wushi Dong + +// Output.h +// Purpose: Writes simulation results to file. + +#include +#include +#include "mpi.h" + +#include "ChargeProfile.h" +#include "FixedChargeProfile.h" +#include "PotentialProfile.h" +#include "EnergyRange.h" + +#ifndef OUTPUT_H +#define OUTPUT_H + +class Output +{ + public: + // Constructor + Output(const int rank): + mRank(rank){} + + // Destructor + ~Output(); + + // Write simulation results to file + void WriteChargeToFile(const ChargeProfile, const FixedChargeProfile, const + bool &) const; + void WritePotentialToFile(const PotentialProfile, const bool &) const; + void WriteTransmissionToFile(double *, EnergyRange) const; + void WriteLDOSToFile(double *, int, EnergyRange) const; + + private: + const int mRank; +}; + + +#endif + diff --git a/include/Parameters.h b/include/Parameters.h new file mode 100644 index 0000000..278b15a --- /dev/null +++ b/include/Parameters.h @@ -0,0 +1,107 @@ +// @author Wushi Dong + +// Parameters.h +// Purpose: Contains all the parameters of the simulation and is responsible for +// their I/O + +#include +#include +#include + +#include "header.h" + +#ifndef PARAMETERS_H +#define PARAMETERS_H + +/* Parameters class */ + +class Parameters +{ + + public: + // Constructor + Parameters(); + + // Destructor + ~Parameters(); + + // Read parameters from file + void ParseInputFile(); + + // Print parameters + void Print() const; + + // Simulation temperature (K) + double mTemperature; + + // Number of principal layers of graphene in the central region + int mNumPrincipalLayerGraphene; + + // Number of principal layers of MoS2 in the central region + int mNumPrincipalLayerMoS2; + + double mFermiLevelGr; + + // MoS2 doping level + std::string mDoping; + + // Distance between graphene and MoS2 + double mDistanceGrS2; + + // Hopping between pz orbital of graphene edge carbon and px orbital of MoS2 + // edge sulfur + double mHoppingCS; + + // Energy minimum, Energy maximum, Energy step (eV) + double mEnergyMin, mEnergyMax, mEnergyStep; + +// // Dense energy range for transmission and LDOS calculations +// double mEnergyMinDense, mEnergyMaxDense, mEnergyStepDense; + + // Number of k-point samplings in the irreducible BZ + int mNumKPoint; + + // Voltage bias (V) + double mVoltageBias; + + // Convergence criteria for calculating lead surface Green's functions (eV) + double mSurfaceGreensFunctionConv; + + // Potential convergence (V) + double mPotentialConv; + + // Maximum number of runs for self-consistent calculation + int mSelfConsistentRunMax; + + // Maximum number of runs for poisson solver + int mPoissonRunMax; + + // Potential damping factor in self-consistent calculation + double mPotentialDamping; + + // Charge damping factor in self-consistent calculation + double mChargeDamping; + + // Potential damping factor in poisson solver + double mPotentialDampingPoisson; + + // Stop the iteration if convergence does not improve in this number of + // consecutive runs + int mEarlyStop; + + // Potential initialization method + std::string mPotentialInitializationMethod; + + // File containing hopping parameters + std::string mHoppingFile; + + // File containing graphene fixed charge profile + std::string mFixedChargeFileGr; + + // File containing MoS2 fixed charge profile + std::string mFixedChargeFileMoS2; + +}; + +#endif + diff --git a/include/PhaseRange.h b/include/PhaseRange.h new file mode 100644 index 0000000..68bec84 --- /dev/null +++ b/include/PhaseRange.h @@ -0,0 +1,17 @@ +// + +#include "header.h" +#include "OneDimRange.h" +#include "Parameters.h" + +/* PhaseRange class */ + +class PhaseRange : public OneDimRange +{ + public: + PhaseRange(double start, double end, int n): OneDimRange(start, end, n){} + PhaseRange(double start, double end, double spacing): OneDimRange(start, end, spacing){} + PhaseRange(Parameters parameters, int rank, int nprocs): + OneDimRange(0.5 * M_PI * ((double)parameters.mNKPointSampling / (double)nprocs * (double)rank), 0.5 * M_PI * ((double)parameters.mNKPointSampling / (double)nprocs * (double)(rank + 1)), (parameters.mNKPointSampling)){} + ~PhaseRange(); +}; diff --git a/include/PoissonSolver.h b/include/PoissonSolver.h new file mode 100644 index 0000000..a7be747 --- /dev/null +++ b/include/PoissonSolver.h @@ -0,0 +1,77 @@ +// @author Wushi Dong + +// PoissonSolver.h +// Purpose: Given certain charge profile, calculates potential profile from +// Poisson equation using Newton-Raphson iteration method. + +#ifndef POISSONSOLVER_H +#define POISSONSOLVER_H + +#include +#include +#include "mpi.h" + +#include "Parameters.h" +#include "Material.h" +#include "Graphene.h" +#include "MoS2.h" +#include "ChargeProfile.h" +#include "FixedChargeProfile.h" +#include "PotentialProfile.h" + +class PoissonSolver +{ + public: + // Constructor + PoissonSolver(int rank, const Parameters &rParameters, const + DeviceEdgeContact &rDeviceEdgeContact): + mRank(rank), + mNumPrincipalLayerGraphene(rDeviceEdgeContact.GetNumPrincipalLayerGraphene()), + mLatticeConstantGraphene(rDeviceEdgeContact.GetGrapheneLatticeConstant()), + mNumPrincipalLayerMoS2(rDeviceEdgeContact.GetNumPrincipalLayerMoS2()), + mLatticeConstantMoS2(rDeviceEdgeContact.GetMoS2LatticeConstant()), + mKT(constants::BOLTZMANN_CONSTANT * rParameters.mTemperature), + mDistanceGrS2(rParameters.mDistanceGrS2), + mPotentialDampingPoisson(rParameters.mPotentialDampingPoisson), + mPoissonRunMax(rParameters.mPoissonRunMax), + mPotentialConv(rParameters.mPotentialConv / constants::ROOM_TEMPERATURE + * rParameters.mTemperature){ + DIL_Graphene = 6.9; + DIL_MoS2 = 4.0; + } + + // Destructor + ~PoissonSolver(); + + // Run the poisson solver + void Run(PotentialProfile potential_profile, const ChargeProfile + charge_profile, const FixedChargeProfile fixed_charge_profile, bool + &rIsInnerConv); + + private: + // Rank + int mRank; + + int mNumPrincipalLayerGraphene; + double mLatticeConstantGraphene; + int mNumPrincipalLayerMoS2; + double mLatticeConstantMoS2; + + // Boltzman constant * Temperature + double mKT; + // Dielectric constant of graphene + double DIL_Graphene; + // Dielectric constant of MoS2 + double DIL_MoS2; + // Distance between graphene and S2 + double mDistanceGrS2; + // Potential damping factor in poisson solver + double mPotentialDampingPoisson; + // Maximum number of runs for poisson solver + int mPoissonRunMax; + // Potential convergence (V) + double mPotentialConv; +}; + + +#endif diff --git a/include/PotentialProfile.h b/include/PotentialProfile.h new file mode 100644 index 0000000..6628391 --- /dev/null +++ b/include/PotentialProfile.h @@ -0,0 +1,69 @@ +// @author Wushi Dong + +// PotentialProfile.h +// Purpose: Electrostatic potential profile class. + +#ifndef POTENTIALPROFILE_H +#define POTENTIALPROFILE_H + +#include "Parameters.h" +//#include "DeviceEdgeContact.h" + +class PotentialProfile +{ + public: + // Constructor + PotentialProfile(const Parameters &rParameters): + mNumGrid(6 * (rParameters.mNumPrincipalLayerGraphene + + rParameters.mNumPrincipalLayerMoS2)), + mNumGridGraphene(6 * rParameters.mNumPrincipalLayerGraphene), + mPotentialInitializationMethod(rParameters.mPotentialInitializationMethod), + mVoltageBias(rParameters.mVoltageBias){ + mpPotential = (double *)calloc(mNumGrid, sizeof(double)); + Init(); + } + + // Constructor + PotentialProfile(const Parameters &rParameters, std::string + potentialInitializationMethod): + mNumGrid(6 * (rParameters.mNumPrincipalLayerGraphene + + rParameters.mNumPrincipalLayerMoS2)), + mNumGridGraphene(6 * rParameters.mNumPrincipalLayerGraphene), + mPotentialInitializationMethod(potentialInitializationMethod), + mVoltageBias(rParameters.mVoltageBias){ + mpPotential = (double *)calloc(mNumGrid, sizeof(double)); + Init(); + } + + // Destructor + ~PotentialProfile(); + + void SetPotential(double Potential[]); + double *GetPotential() const; + void Print() const; + const int GetNumGrid() const; + + private: + int mNumGrid; + int mNumGridGraphene; + double *mpPotential; + std::string mPotentialInitializationMethod; + double mVoltageBias; + + void Init(); +}; + +inline +double *PotentialProfile::GetPotential() const +{ + return mpPotential; +} + +inline +const int PotentialProfile::GetNumGrid() const +{ + return mNumGrid; +} + +#endif + diff --git a/include/SelfConsistentSolver.h b/include/SelfConsistentSolver.h new file mode 100644 index 0000000..6a2bcfe --- /dev/null +++ b/include/SelfConsistentSolver.h @@ -0,0 +1,99 @@ +// @author Wushi Dong + +// SelfConsistentSolver.h +// Purpose: Self-consistent solver of the electron transport. We calculate the +// electron charge and the electrostatic potential together in a self-consistent +// fashion. The converged electrostatic potential can then be used to calculate +// the transimission properties of the device. + +#ifndef SELFCONSISTENTSOLVER_H +#define SELFCONSISTENTSOLVER_H + +#include +#include +#include +#include +#include "mpi.h" + +#include "header.h" +#include "Parameters.h" +#include "DeviceEdgeContact.h" +#include "ChargeProfile.h" +#include "FixedChargeProfile.h" +#include "PotentialProfile.h" +#include "ChargeSolver.h" +#include "PoissonSolver.h" +#include "Output.h" + +class SelfConsistentSolver +{ + public: + // Constructor + SelfConsistentSolver(const int rank, const int nprocs, const Parameters + &rParameters, const DeviceEdgeContact &rDeviceEdgeContact): + mRank(rank), + mIPhaseStart((int)((double)rParameters.mNumKPoint / (double)nprocs + * (double)rank)), + mIPhaseEnd((int)((double)rParameters.mNumKPoint / (double)nprocs + * (double)(rank + 1))), + mPhaseStep(1.0 * M_PI / (double(rParameters.mNumKPoint))), + mChargeProfile(rParameters), + mFixedChargeProfile(rank, rParameters), + mPotentialProfile(rParameters), + mChargeSolver(rParameters, rDeviceEdgeContact), + mPoissonSolver(rank, rParameters, rDeviceEdgeContact), + mOutput(rank), + mNumKPoint(rParameters.mNumKPoint), + mPotentialDamping(rParameters.mPotentialDamping), + mChargeDamping(rParameters.mChargeDamping), + mSelfConsistentRunMax(rParameters.mSelfConsistentRunMax), + mPotentialConv(rParameters.mPotentialConv / constants::ROOM_TEMPERATURE + * rParameters.mTemperature), + mEarlyStop(rParameters.mEarlyStop){ + } + + // Destructor + ~SelfConsistentSolver(); + + // Run self consistent solver + void Run(); + + private: + // Processor rank + int mRank; + + // Index of the starting phase number + int mIPhaseStart; + + // Index of the ending phase number + int mIPhaseEnd; + + // Step between two consecutive phases + double mPhaseStep; + + ChargeProfile mChargeProfile; + + FixedChargeProfile mFixedChargeProfile; + + PotentialProfile mPotentialProfile; + + ChargeSolver mChargeSolver; + + PoissonSolver mPoissonSolver; + + Output mOutput; + + // Simulation parameters of the self-consistent solver. For more details of their meanings, please refer to "Parameters.h". + const int mNumKPoint; + const double mPotentialDamping; + const double mChargeDamping; + const int mSelfConsistentRunMax; + const double mPotentialConv; + const int mEarlyStop; + +}; + + +#endif + + diff --git a/include/TransportSolver.h b/include/TransportSolver.h new file mode 100644 index 0000000..16633b3 --- /dev/null +++ b/include/TransportSolver.h @@ -0,0 +1,84 @@ +// @author Wushi Dong + +// TransportSolver.h +// Purpose: Given the converged electrostatic potential profile, solves for the +// transmission spectrum using the Landauer-Büttiker formula as well as the +// Local Density of States (LDOS) of the central region. + +#ifndef TRANSPORTSOLVER_H +#define TRANSPORTSOLVER_H + +#include +#include +#include +#include +#include "mpi.h" + +#include "header.h" +#include "Parameters.h" +#include "DeviceEdgeContact.h" +#include "ChargeProfile.h" +#include "FixedChargeProfile.h" +#include "PotentialProfile.h" +#include "ChargeSolver.h" +#include "PoissonSolver.h" +#include "Output.h" + +class TransportSolver +{ + public: + // Constructor + TransportSolver(const int rank, const int nprocs, const Parameters + &rParameters, const DeviceEdgeContact &rDeviceEdgeContact): + mRank(rank), + mNumKPoint(rParameters.mNumKPoint), + mIPhaseStart((int)((double)rParameters.mNumKPoint / (double)nprocs + * (double)rank)), + mIPhaseEnd((int)((double)rParameters.mNumKPoint / (double)nprocs + * (double)(rank + 1))), + mPhaseStep(1.0 * M_PI / (double(rParameters.mNumKPoint))), + mEnergyRangeDense(rParameters.mEnergyMin, rParameters.mEnergyMax, 0.1 + * rParameters.mEnergyStep), + mChargeSolver(rParameters, rDeviceEdgeContact), + // Initialize mConvergedPotentialProfile with converged potential + mConvergedPotentialProfile(rParameters, "converged"), + mOutput(rank){ + } + + // Destructor + ~TransportSolver(); + + // Run transport solver to obtain transmission and LDOS + void Run(); + + private: + // Processor rank + int mRank; + + // Number of k-point samplings + const int mNumKPoint; + + // Index of the starting phase number + int mIPhaseStart; + + // Index of the ending phase number + int mIPhaseEnd; + + // Step between two consecutive phases + double mPhaseStep; + + // Dense energe range + EnergyRange mEnergyRangeDense; + + ChargeSolver mChargeSolver; + + PotentialProfile mConvergedPotentialProfile; + + Output mOutput; + +}; + + +#endif + + diff --git a/include/Utils.h b/include/Utils.h new file mode 100644 index 0000000..0022478 --- /dev/null +++ b/include/Utils.h @@ -0,0 +1,23 @@ +// @author Wushi Dong + +// Utils.h +// Purpose: Utilities + +#include + +#ifndef UTILS_H +#define UTILS_H + + +class Utils +{ + public: + + // Gets Fermi distribution + double GetFermiDistribution(const double, const double, const double) const; + +}; + + +#endif + diff --git a/include/header.h b/include/header.h new file mode 100644 index 0000000..69e9970 --- /dev/null +++ b/include/header.h @@ -0,0 +1,43 @@ +// @author Wushi Dong + +// header.h +// Purpose: Header file where we define global constants. + +//#include +//#include +#include + +#ifndef HEADER +#define HEADER + +namespace constants +{ + const double BOLTZMANN_CONSTANT = 8.6173303e-5; /* eV * K^(-1) */ + const double ROOM_TEMPERATURE = 293.; /* K */ + const std::complex I(0,1); +} + +//namespace config +//{ +// // Map from MoS2 doping level to corresponding Fermi level +// std::map MoS2_doping_Fermi_level_map; +// +// MoS2_doping_Fermi_level_map['no doping'] = -2.1839; +// MoS2_doping_Fermi_level_map["1e13"] = -2.1839 + 0.849121; +// MoS2_doping_Fermi_level_map["5e13"] = -2.1839 + 0.972237; +// MoS2_doping_Fermi_level_map["6e13"] = -2.1839 + 0.990981; +// MoS2_doping_Fermi_level_map["7e13"] = -2.1839 + 1.0077; +// MoS2_doping_Fermi_level_map["8e13"] = -2.1839 + 1.02242; +// MoS2_doping_Fermi_level_map["1e14"] = -2.1839 + 1.04638; +// MoS2_doping_Fermi_level_map["2e14"] = -2.1839 + 1.11189; +// MoS2_doping_Fermi_level_map["3e14"] = -2.1839 + 1.15117; +// MoS2_doping_Fermi_level_map["4e14"] = -2.1839 + 1.18351; +// MoS2_doping_Fermi_level_map["5e14"] = -2.1839 + 1.21213; +// MoS2_doping_Fermi_level_map["1e15"] = -2.1839 + 1.31826; +// MoS2_doping_Fermi_level_map["1e13_low"] = -2.1839 + 0.879598; +// MoS2_doping_Fermi_level_map["1e14_low"] = -2.1839 + 1.06333; +// MoS2_doping_Fermi_level_map["2e14_low"] = -2.1839 + 1.12083; +// MoS2_doping_Fermi_level_map["3e14_low"] = -2.1839 + 1.15578; +//} + +#endif diff --git a/install.sh b/install.sh new file mode 100644 index 0000000..e1286c0 --- /dev/null +++ b/install.sh @@ -0,0 +1,10 @@ +#!/bin/sh + +# SPECIFY WHERE TO INSTALL EXECUTABLES +INSTALL_DIR=../bin + +cd src +make -f makefile.self_consistent +make -f makefile.transport +mv self_consistent transport ${INSTALL_DIR} +cd .. diff --git a/src/CentralRegionEdgeContact.cpp b/src/CentralRegionEdgeContact.cpp new file mode 100644 index 0000000..b14f1fc --- /dev/null +++ b/src/CentralRegionEdgeContact.cpp @@ -0,0 +1,302 @@ + +// @author Wushi Dong + +// CentralRegionEdgeContact.cpp + + +#include "CentralRegionEdgeContact.h" + + +CentralRegionEdgeContact::~CentralRegionEdgeContact(){} + + +cx_mat CentralRegionEdgeContact::GetInteractionGrapheneS2(const double phase) + const +{ + // Width of one supercell (same for graphene and MoS2) + const double width = mLatticeConstantMoS2 * mNumUnitCellYMoS2; + + cx_mat interaction_Gr_S2(mNumWannierGraphene * mNumUnitCellXGraphene + * mNumUnitCellYGraphene, mNumUnitCellYMoS2 * mNumWannierS2); + interaction_Gr_S2.zeros(); + + double distance; + + // position profile for Gr edge carbon atoms + double pos_Gr[mNumWannierGraphene * mNumUnitCellXGraphene + * mNumUnitCellYGraphene][2]; + + // position profile for interfacial sulfur atoms + double pos_s[mNumUnitCellYMoS2][2]; + + // Sets carbon atom positions + for(int i = 0; i < mNumWannierGraphene * mNumUnitCellXGraphene; ++i) + { + pos_Gr[2 * i + 3][0] = 0.0; + pos_Gr[2 * i + 3][1] = i * mLatticeConstantGraphene; + pos_Gr[2 * i + 2][0] = -mLatticeConstantGraphene / sqrt(3.0) * 0.5; + pos_Gr[2 * i + 2][1] = i * mLatticeConstantGraphene + 0.5 + * mLatticeConstantGraphene; + pos_Gr[2 * i + 1][0] = -mLatticeConstantGraphene / sqrt(3.0) * 1.5; + pos_Gr[2 * i + 1][1] = i * mLatticeConstantGraphene + 0.5 + * mLatticeConstantGraphene; + pos_Gr[2 * i + 0][0] = -mLatticeConstantGraphene / sqrt(3.0) * 2.0; + pos_Gr[2 * i + 0][1] = i * mLatticeConstantGraphene; + } + + // Sets sulfur atom positions + for(int i = 0; i < mNumUnitCellYMoS2; ++i) + { + pos_s[i][0] = mDistanceGrS2; + pos_s[i][1] = (double) i * mLatticeConstantMoS2 + mYShift; + } + + // Assigns interaction parameters that exponential decays with distance + for(int i = 0; i < mNumWannierGraphene * mNumUnitCellXGraphene + * mNumUnitCellYGraphene; ++i) + { + for(int j = 0; j < mNumUnitCellYMoS2; ++j) + { + distance = sqrt(pow((pos_Gr[i][0] - pos_s[j][0]), 2) + pow(pos_Gr[i][1] + - pos_s[j][1], 2)); + interaction_Gr_S2(i, j * mNumWannierS2 + mNumWannierGraphene + * mNumUnitCellXGraphene) = mHoppingCS * exp(-distance + / mDistanceGrS2); + } + } + // With supercell above + for(int i = 0; i < mNumWannierGraphene * mNumUnitCellXGraphene + * mNumUnitCellYGraphene; ++i) + { + for(int j = 0; j < mNumUnitCellYMoS2; ++j) + { + distance = sqrt(pow((pos_Gr[i][0] - pos_s[j][0]), 2) + pow(pos_Gr[i][1] + - (pos_s[j][1] + width), 2)); + interaction_Gr_S2(i, j * mNumWannierS2 + mNumWannierGraphene + * mNumUnitCellXGraphene) += mHoppingCS * exp(-distance + / mDistanceGrS2) * exp(constants::I * phase); + } + } + // With supercell below + for(int i = 0; i < mNumWannierGraphene * mNumUnitCellXGraphene + * mNumUnitCellYGraphene; ++i) + { + for(int j = 0; j < mNumUnitCellYMoS2; ++j) + { + distance = sqrt(pow((pos_Gr[i][0] - pos_s[j][0]), 2) + pow(pos_Gr[i][1] + - (pos_s[j][1] - width), 2)); + interaction_Gr_S2(i, j * mNumWannierS2 + mNumWannierGraphene + * mNumUnitCellXGraphene) += mHoppingCS * exp(-distance + / mDistanceGrS2) * exp(-constants::I * phase); + } + } + + return interaction_Gr_S2; +} + + +// TODO(dongws@uchicago.edu): Remove data and directly access hopping parameters +// through mpHoppingData[] +cx_mat CentralRegionEdgeContact::GetHamiltonianS2(double phase) const +{ + + // Array for storing MoS2 hopping parameters + double data[(2 * mNumNearestNeighborsMoS2 + 1)][(2 * mNumNearestNeighborsMoS2 + 1)][mNumWannierMoS2][mNumWannierMoS2]; + + // Gets hopping parameters from mpHoppingData[] + for(int i = 0; i < 2 * mNumNearestNeighborsMoS2 + 1; ++i) + for(int j = 0; j < 2 * mNumNearestNeighborsMoS2 + 1; ++j) + for(int l = 0; l < mNumWannierMoS2; ++l) + for(int m = 0; m < mNumWannierMoS2; ++m) + data[i][j][l][m] = mpHoppingData[i * (2 * mNumNearestNeighborsMoS2 + + 1) * mNumWannierMoS2 * mNumWannierMoS2 + j * mNumWannierMoS2 + * mNumWannierMoS2 + l * mNumWannierMoS2 + m]; + + // S2 layer in the middle + cx_mat h_s2(mNumWannierS2, mNumWannierS2); + cx_mat int_scat_1(mNumWannierS2, mNumWannierS2); + cx_mat int_scat_2(mNumWannierS2, mNumWannierS2); + cx_mat PL_s2(mNumWannierS2 * mNumUnitCellYMoS2, mNumWannierS2 + * mNumUnitCellYMoS2); + + // hamiltonian for a single unit cell (phase-dependent supercell coupling + // included) + for(int i_wan = 0; i_wan < mNumWannierS2; ++i_wan) + { + for(int j_wan = 0; j_wan < mNumWannierS2; ++j_wan) + h_s2(i_wan, j_wan) = data[0 + mNumNearestNeighborsMoS2][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + + mNumWannierMo] + data[0 + mNumNearestNeighborsMoS2 + - mNumUnitCellYMoS2][0 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan + mNumWannierMo] * exp(constants::I * phase) + data[0 + + mNumNearestNeighborsMoS2 + mNumUnitCellYMoS2][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + + mNumWannierMo] * exp(-constants::I * phase); + } + + // hamiltonian between two neighboring unit Cell in y direction + // (phase-dependent supercell coupling included) + for(int i_wan = 0; i_wan < mNumWannierS2; ++i_wan) + { + for(int j_wan = 0; j_wan < mNumWannierS2; ++j_wan) + { + int_scat_1(i_wan, j_wan) = data[0 + mNumNearestNeighborsMoS2 - 1][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + + mNumWannierMo] + data[0 + mNumNearestNeighborsMoS2 + - 1 - mNumUnitCellYMoS2][0 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan + mNumWannierMo] * exp(constants::I * phase) + data[0 + + mNumNearestNeighborsMoS2 - 1 + mNumUnitCellYMoS2][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + + mNumWannierMo] * exp(-constants::I * phase); + int_scat_2(i_wan, j_wan) = data[0 + mNumNearestNeighborsMoS2 - 2][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + + mNumWannierMo] + data[0 + mNumNearestNeighborsMoS2 + - 2 - mNumUnitCellYMoS2][0 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan + mNumWannierMo] * exp(constants::I * phase) + data[0 + + mNumNearestNeighborsMoS2 - 2 + mNumUnitCellYMoS2][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + + mNumWannierMo] * exp(-constants::I * phase); + } + } + + // Hamiltonian for a supercell + mat f_scat(mNumUnitCellYMoS2, mNumUnitCellYMoS2); + f_scat.zeros(); + f_scat.diag(1) += 1; + PL_s2 = kron(f_scat, int_scat_1); + f_scat.zeros(); + f_scat.diag(2) += 1; + PL_s2 = PL_s2 + kron(f_scat, int_scat_2); + PL_s2 = PL_s2 + PL_s2.t(); + f_scat.zeros(); + f_scat.diag(0) += 1; + PL_s2 = PL_s2 + kron(f_scat,h_s2); + + return PL_s2; +} + + +cx_mat CentralRegionEdgeContact::GetInteractionS2MoS2(const double phase) const +{ + + cx_mat INT_s2_MoS2(mNumWannierS2 * mNumUnitCellYMoS2, mNumWannierMoS2 + * mNumUnitCellXMoS2 * mNumUnitCellYMoS2); + for(int i_rep = 0; i_rep < mNumUnitCellYMoS2; ++i_rep) + { + for(int j_rep = 0; j_rep < mNumUnitCellYMoS2; ++j_rep) + INT_s2_MoS2.submat(i_rep * mNumWannierS2, j_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2, (i_rep + 1) * mNumWannierS2 - 1, (j_rep + 1) + * mNumWannierMoS2 * mNumUnitCellXMoS2 - 1) + = GetS2MoS2Interaction(j_rep - i_rep, phase); + } + + return INT_s2_MoS2; +} + + +// TODO(dongws@uchicago.edu): Remove data and directly access hopping parameters +// through mpHoppingData[] +cx_mat CentralRegionEdgeContact::GetS2MoS2Interaction(const int y, const double + phase) const +{ + cx_mat hamiltonian(mNumWannierS2, mNumWannierMoS2 * mNumUnitCellXMoS2); + + // Array for storing MoS2 hopping parameters + double data[(2 * mNumNearestNeighborsMoS2 + 1)][(2 * mNumNearestNeighborsMoS2 + + 1)][mNumWannierMoS2][mNumWannierMoS2]; + + // Gets hopping parameters from mpHoppingData[] + for(int i = 0; i < 2 * mNumNearestNeighborsMoS2 + 1; ++i) + for(int j = 0; j < 2 * mNumNearestNeighborsMoS2 + 1; ++j) + for(int l = 0; l < mNumWannierMoS2; ++l) + for(int m = 0; m < mNumWannierMoS2; ++m) + data[i][j][l][m] = mpHoppingData[i * (2 * mNumNearestNeighborsMoS2 + + 1) * mNumWannierMoS2 * mNumWannierMoS2 + j * mNumWannierMoS2 + * mNumWannierMoS2 + l * mNumWannierMoS2 + m]; + + // Assign Hamiltonian between all atom pairs + // S + for(int i_wan = 0; i_wan < mNumWannierS2; ++i_wan) + { + // - Mo1 + for(int j_wan = 0; j_wan < mNumWannierMo; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighborsMoS2 + (- y)][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan] + data[0 + + mNumNearestNeighborsMoS2 + (-(y + mNumUnitCellYMoS2))][0 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan] * exp(constants::I + * phase) + data[0 + mNumNearestNeighborsMoS2 + (-(y + - mNumUnitCellYMoS2))][0 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan] * exp(-constants::I * phase); + // - S1 + for(int j_wan = mNumWannierMo; j_wan < mNumWannierMoS2; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighborsMoS2 + (- y)][1 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan] + data[0 + + mNumNearestNeighborsMoS2 + (-(y + mNumUnitCellYMoS2))][1 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan] * exp(constants::I + * phase) + data[0 + mNumNearestNeighborsMoS2 + (-(y + - mNumUnitCellYMoS2))][1 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan] * exp(-constants::I * phase); + // - Mo2 + for(int j_wan = 0 + mNumWannierMoS2; j_wan < mNumWannierMo + + mNumWannierMoS2; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighborsMoS2 + (- y)][1 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + - mNumWannierMoS2] + data[0 + mNumNearestNeighborsMoS2 + (-(y + + mNumUnitCellYMoS2))][1 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan - mNumWannierMoS2] * exp(constants::I * phase) + data[0 + + mNumNearestNeighborsMoS2 + (-(y - mNumUnitCellYMoS2))][1 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + - mNumWannierMoS2] * exp(-constants::I * phase); + // - S2 + for(int j_wan = mNumWannierMo + mNumWannierMoS2; j_wan < mNumWannierMoS2 + + mNumWannierMoS2; ++j_wan) + hamiltonian(i_wan, j_wan) = data[1 + mNumNearestNeighborsMoS2 + (- y)][2 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + - mNumWannierMoS2] + data[1 + mNumNearestNeighborsMoS2 + (-(y + + mNumUnitCellYMoS2))][2 + mNumNearestNeighborsMoS2][i_wan + + mNumWannierMo][j_wan - mNumWannierMoS2] * exp(constants::I * phase) + data[1 + + mNumNearestNeighborsMoS2 + (-(y - mNumUnitCellYMoS2))][2 + + mNumNearestNeighborsMoS2][i_wan + mNumWannierMo][j_wan + - mNumWannierMoS2] * exp(-constants::I * phase); + } + return hamiltonian; +} + + +//// Testing +//int main() +//{ +// // Input parameters +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// cout << endl << "Setting up materials ..." << endl; +// +// // Graphene +// const Graphene *pGraphene = new Graphene(parameters); +// cout << pGraphene->GetPrefix() << " ..." << endl; +// +// // MoS2 +// const MoS2 *pMoS2 = new MoS2(parameters, pGraphene); +// cout << pMoS2->GetPrefix() << " ..." << endl; +// +// // Set up edge contact device central region +// CentralRegionEdgeContact central_region_edge_contact(parameters, pGraphene, +// pMoS2); +// +//// cout << "GetInteractionGrapheneS2" << endl; +//// cout << central_region_edge_contact.GetInteractionGrapheneS2(0.) << endl; +//// cout << endl; +//// cout << "GetHamiltonianS2" << endl; +//// cout << central_region_edge_contact.GetHamiltonianS2(0.) << endl; +//// cout << endl; +// cout << "GetInteractionS2MoS2" << endl; +// cout << central_region_edge_contact.GetInteractionS2MoS2(0.) << endl; +// cout << endl; +// +// delete pGraphene; +// delete pMoS2; +// +// return 0; +//} diff --git a/src/ChargeProfile.cpp b/src/ChargeProfile.cpp new file mode 100644 index 0000000..7b6c900 --- /dev/null +++ b/src/ChargeProfile.cpp @@ -0,0 +1,22 @@ +// @author Wushi Dong + +// ChargeProfile.cpp + +#include "ChargeProfile.h" + +ChargeProfile::~ChargeProfile(){} + +void ChargeProfile::SetCharge(double *charge) +{ + for(int i = 0; i < mNumGrid; ++i) + mpCharge[i] = charge[i]; +} + +void ChargeProfile::Print() const +{ + cout << "Charge: " << endl; + for(int i = 0; i < mNumGrid; ++i) + cout << i + 1 << '\t' << mpCharge[i] << endl; + cout << endl; +} + diff --git a/src/ChargeSolver.cpp b/src/ChargeSolver.cpp new file mode 100644 index 0000000..c418b3a --- /dev/null +++ b/src/ChargeSolver.cpp @@ -0,0 +1,1035 @@ +// @author Wushi Dong + +// ChargeSolver.cpp + +#include "ChargeSolver.h" + + +ChargeSolver::~ChargeSolver(){} + + +void ChargeSolver::SetHamiltonians(const double phase) +{ + mPrincipalLayerHamiltonianGraphene + = mrDeviceEdgeContact.GetPrincipalLayerHamiltonianGrapheneLead(phase); + + mPrincipalLayerInteractionGraphene + = mrDeviceEdgeContact.GetPrincipalLayerInteractionGrapheneLead(phase); + + // = mrDeviceEdgeContact.GetInteractionWithLeftGrapheneLead(phase)); + + mInteractionGrapheneS2 = mrDeviceEdgeContact.GetInteractionGrapheneS2(phase); + + mHamiltonianS2 = mrDeviceEdgeContact.GetHamiltonianS2(phase); + + mInteractionS2MoS2 = mrDeviceEdgeContact.GetInteractionS2MoS2(phase); + + // = mrDeviceEdgeContact.GetInteractionWithRightMoS2Lead(phase)); + + mPrincipalLayerHamiltonianMoS2 + = mrDeviceEdgeContact.GetPrincipalLayerHamiltonianMoS2Lead(phase); + + mPrincipalLayerInteractionMoS2 + = mrDeviceEdgeContact.GetPrincipalLayerInteractionMoS2Lead(phase); + +} + + +cx_mat ChargeSolver::add_pot_Gr_left(cx_mat PL, double LEFT_POT) +{ + cx_mat PL_pot(PL); + for(int i = 0; i < mNumWannierSupercellGraphene; ++i) + PL_pot(i, i) -= LEFT_POT; + return PL_pot; +} + + +cx_mat ChargeSolver::add_pot_Gr(cx_mat PL, int i_scat_Gr, double * pot) +{ + cx_mat PL_pot(PL); + for(int i_rep = 0; i_rep < mNumUnitCellYGraphene; ++i_rep) + { + PL_pot(0 + i_rep * mNumWannierGraphene * mNumUnitCellXGraphene, 0 + i_rep + * mNumWannierGraphene * mNumUnitCellXGraphene) -= pot[0 + i_scat_Gr + * mNumGridPrincipalLayer]; + PL_pot(1 + i_rep * mNumWannierGraphene * mNumUnitCellXGraphene, 1 + i_rep + * mNumWannierGraphene * mNumUnitCellXGraphene) -= pot[1 + i_scat_Gr + * mNumGridPrincipalLayer]; + PL_pot(2 + i_rep * mNumWannierGraphene * mNumUnitCellXGraphene, 2 + i_rep + * mNumWannierGraphene * mNumUnitCellXGraphene) -= pot[3 + i_scat_Gr + * mNumGridPrincipalLayer]; + PL_pot(3 + i_rep * mNumWannierGraphene * mNumUnitCellXGraphene, 3 + i_rep + * mNumWannierGraphene * mNumUnitCellXGraphene) -= pot[4 + i_scat_Gr + * mNumGridPrincipalLayer]; + } + return PL_pot; +} + + +cx_mat ChargeSolver::add_pot_s2(cx_mat PL, double * pot, int + mNumPrincipalLayerGraphene) +{ + cx_mat PL_pot(PL); + for(int i = 0; i < mNumWannierSupercellS2; ++i) + PL_pot(i, i) -= pot[mNumPrincipalLayerGraphene * mNumGridPrincipalLayer]; + return PL_pot; +} + + +cx_mat ChargeSolver::add_pot_MoS2(cx_mat PL, int i_scat_MoS2, double * pot, int + mNumPrincipalLayerGraphene) +{ + cx_mat PL_pot(PL); + for(int i_rep = 0; i_rep < mNumUnitCellYMoS2; ++i_rep) + { + for(int i = 0; i < mNumWannierS2 - 1; ++i) + PL_pot(i + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2, i + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2) -= pot[0 + i_scat_MoS2 + * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1]; + for(int i = mNumWannierS2 - 1; i < mNumWannierMoS2; ++i) + PL_pot(i + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2, i + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2) -= pot[1 + i_scat_MoS2 + * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1]; + for(int i = mNumWannierMoS2; i < mNumWannierMoS2 + mNumWannierS2 - 1; ++i) + PL_pot(i + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2, i + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2) -= pot[3 + i_scat_MoS2 + * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1]; + for(int i = mNumWannierMoS2 + mNumWannierS2 - 1; i < mNumWannierMoS2 + * mNumUnitCellXMoS2; ++i) + PL_pot(i + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2, i + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2) -= pot[4 + i_scat_MoS2 + * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1]; + } + return PL_pot; +} + + +cx_mat ChargeSolver::add_pot_MoS2_right(cx_mat PL, double RIGHT_POT) +{ + cx_mat PL_pot(PL); + for(int i = 0; i < mNumWannierSupercellMoS2; ++i) + PL_pot(i, i) -= RIGHT_POT; + return PL_pot; +} + + +// Uses Sancho-Rubio's decimation method [Sancho84, Sancho85] +cx_mat ChargeSolver::GetLeadSurfaceGreensFunc(cx_mat + principal_layer_hamiltonian, cx_mat principal_layer_interaction, + std::complex energy) +{ + cx_mat es = principal_layer_hamiltonian; + cx_mat ee = principal_layer_hamiltonian; + cx_mat a = principal_layer_interaction; + cx_mat b = principal_layer_interaction.t(); + + int nRows = es.n_rows; + int nCols = es.n_cols; + cx_mat E = (energy + mEta * constants::I) * eye(nRows, nCols); + + cx_mat es_temp(nRows, nCols); + cx_mat ee_temp(nRows, nCols); + cx_mat a_temp(nRows, nCols); + cx_mat b_temp(nRows, nCols); + cx_mat g00(nRows, nCols); + + E = (energy + mEta * constants::I) * eye(nRows, nCols); + + while ((abs(a)).max() > mCriteria or (abs(b)).max() > mCriteria) + { + a_temp = a, b_temp = b, es_temp = es, ee_temp = ee; + a = a_temp * (E - ee_temp).i() * a_temp; + b = b_temp * (E - ee_temp).i() * b_temp; + es = es_temp + a_temp * (E - ee_temp).i() * b_temp; + ee = ee_temp + a_temp * (E - ee_temp).i() * b_temp + b_temp * (E + - ee_temp).i() * a_temp; + } + + g00 = (E - es).i(); + + return g00; +} + + +void ChargeSolver::SolveCharge(ChargeProfile charge_profile, const + PotentialProfile potential_profile) +{ + // Initialization + double *charge = charge_profile.GetCharge(); + double *pot = potential_profile.GetPotential(); + int n_grid = potential_profile.GetNumGrid(); + + // Surface Green's function of the left lead + cx_mat g001(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene); + // Surface Green's function of the right lead + cx_mat g002(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2); + // Retarded self-energy of the left lead + cx_mat sigma1(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene); + // Retarded self-energy of the right lead + cx_mat sigma2(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2); + // Hamiltonian of the central region + cx_mat H(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + mNumPrincipalLayerMoS2 + * mNumWannierSupercellMoS2, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + mNumPrincipalLayerMoS2 * mNumWannierSupercellMoS2); + // Retarded Green's function of the central region + cx_mat G_r(size(H)); + // Retarded self-energy of the left lead (same size of the central region) + cx_mat sigma1_full(size(H)); + // Retarded self-energy of the right lead (same size of the central region) + cx_mat sigma2_full(size(H)); + // Broadening function of the left lead (same size of the central region) + cx_mat gamma1_full(size(H)); + // Broadening function of the right lead (same size of the central region) + cx_mat gamma2_full(size(H)); + + // Diagonal terms of the retarded Green's function of graphene in the central + // region + cx_cube G_r_nn_Gr(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene); + G_r_nn_Gr.zeros(); + + // Diagonal terms of the retarded Green's function of S2 in the central region + cx_mat G_r_nn_s2(mNumWannierSupercellS2, mNumWannierSupercellS2); + G_r_nn_s2.zeros(); + + // Diagonal terms of the retarded Green's function of MoS2 in the central + // region + cx_cube G_r_nn_MoS2(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2, mNumPrincipalLayerMoS2); + G_r_nn_MoS2.zeros(); + + // Angle of current point on the contour integral + double theta; + // Number of sample points on the contour + int N_theta = 5e1; + // Angle step + double step_theta = M_PI / (double)N_theta; + // Complex energy of specific point on the contour + std::complex energy; + // Lower bound of the contour (must be lower than the band bottom) + double E_min = mEnergyRange.mStart - 1.0; + // Lower electrochemical potential + double mu_min = -10.0 * mKT; + // Higher electrochemical potential + double mu_max = +10.0 * mKT; + // Center of the contour + double center = 0.5 * (mu_min + E_min); + // Radius of the contour + double radius = 0.5 * (mu_min - E_min); + // Value of the contour intefral + double int_contour[n_grid]; + for(int i = 0; i < n_grid; ++i) + int_contour[i] = 0.0; + // Index of lower energy point + int n_min = int((mu_min - mEnergyRange.mStart) / mEnergyRange.mSpacing); + // Index of higher energy point + int n_max = int((mu_max - mEnergyRange.mStart) / mEnergyRange.mSpacing); + // Left and right spectral functions ... + cx_mat A1(size(H)); + cx_mat A2(size(H)); + // And their real part + double a1, a2; + + + /* Equilibrium part */ + + // Loops over semi-circle path + for(int i_theta = 0; i_theta < N_theta; ++i_theta) + { + theta = step_theta * (double(i_theta) + 0.5); + energy = center - radius * cos(theta) + constants::I * radius * sin(theta); + + // Surface Green's functions + g001.zeros(); + g001 + = GetLeadSurfaceGreensFunc((add_pot_Gr_left(mPrincipalLayerHamiltonianGraphene, + pot[0])).t(), mPrincipalLayerInteractionGraphene.t(), energy); + g002.zeros(); + g002 + = GetLeadSurfaceGreensFunc(add_pot_MoS2_right(mPrincipalLayerHamiltonianMoS2, + pot[n_grid - 1]), mPrincipalLayerInteractionMoS2, energy); + + // Retarded self-energies from contacts + sigma1.zeros(); sigma1 = mPrincipalLayerInteractionGraphene.t() * g001 + * mPrincipalLayerInteractionGraphene; sigma2.zeros(); + sigma2 = mPrincipalLayerInteractionMoS2 * g002 + * mPrincipalLayerInteractionMoS2.t(); + + // Next uses the recursive Green's function method + // Forward sweep + // Graphene layer + G_r_nn_Gr.slice(0) = (energy * eye(mNumWannierSupercellGraphene, + mNumWannierSupercellGraphene) + - add_pot_Gr(mPrincipalLayerHamiltonianGraphene, 0, pot) - sigma1).i(); + + for(int i_scat = 1; i_scat < mNumPrincipalLayerGraphene; ++i_scat) + { + G_r_nn_Gr.slice(i_scat) = (energy * eye(mNumWannierSupercellGraphene, + mNumWannierSupercellGraphene) + - add_pot_Gr(mPrincipalLayerHamiltonianGraphene, i_scat, pot) + - mPrincipalLayerInteractionGraphene.t() * G_r_nn_Gr.slice(i_scat - 1) + * mPrincipalLayerInteractionGraphene).i(); + } + + // S2 layer + G_r_nn_s2 = (energy * eye(mNumWannierSupercellS2, mNumWannierSupercellS2) + - add_pot_s2(mHamiltonianS2, pot, mNumPrincipalLayerGraphene) + - mInteractionGrapheneS2.t() + * G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) + * mInteractionGrapheneS2).i(); + + // MoS2 layer + G_r_nn_MoS2.slice(0) = (energy * eye(mNumWannierSupercellMoS2, + mNumWannierSupercellMoS2) + - add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, 0, pot, + mNumPrincipalLayerGraphene) - mInteractionS2MoS2.t() * G_r_nn_s2 + * mInteractionS2MoS2).i(); + for(int i_scat = 1; i_scat < mNumPrincipalLayerMoS2 - 1; ++i_scat) + { + G_r_nn_MoS2.slice(i_scat) = (energy * eye(mNumWannierSupercellMoS2, + mNumWannierSupercellMoS2) + - add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, i_scat, pot, + mNumPrincipalLayerGraphene) - mPrincipalLayerInteractionMoS2.t() + * G_r_nn_MoS2.slice(i_scat - 1) * mPrincipalLayerInteractionMoS2).i(); + } + G_r_nn_MoS2.slice(mNumPrincipalLayerMoS2 - 1) = (energy + * eye(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2) + - add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, mNumPrincipalLayerMoS2 + - 1, pot, mNumPrincipalLayerGraphene) + - mPrincipalLayerInteractionMoS2.t() + * G_r_nn_MoS2.slice(mNumPrincipalLayerMoS2 - 2) + * mPrincipalLayerInteractionMoS2 - sigma2).i(); + + // Backward sweep + // MoS2 layer + for(int i_scat = mNumPrincipalLayerMoS2 - 2; i_scat > -1; --i_scat) + G_r_nn_MoS2.slice(i_scat) = G_r_nn_MoS2.slice(i_scat) + + G_r_nn_MoS2.slice(i_scat) * mPrincipalLayerInteractionMoS2 + * G_r_nn_MoS2.slice(i_scat + 1) * mPrincipalLayerInteractionMoS2.t() + * G_r_nn_MoS2.slice(i_scat); + + // S2 layer + G_r_nn_s2 = G_r_nn_s2 + G_r_nn_s2 * mInteractionS2MoS2 + * G_r_nn_MoS2.slice(0) * mInteractionS2MoS2.t() * G_r_nn_s2; + + // Graphene layer + G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) + = G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) + + G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) * mInteractionGrapheneS2 + * G_r_nn_s2 * mInteractionGrapheneS2.t() + * G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1); + for(int i_scat = mNumPrincipalLayerGraphene - 2; i_scat > -1; --i_scat) + G_r_nn_Gr.slice(i_scat) = G_r_nn_Gr.slice(i_scat) + + G_r_nn_Gr.slice(i_scat) * mPrincipalLayerInteractionGraphene + * G_r_nn_Gr.slice(i_scat + 1) * mPrincipalLayerInteractionGraphene.t() + * G_r_nn_Gr.slice(i_scat); + + + // Contour integral + + // Graphene + for(int i_scat = 0; i_scat < mNumPrincipalLayerGraphene; ++i_scat) + { + for(int j = 0; j < mNumWannierSupercellGraphene; ++j) + { + switch(j % 4) + { + case 0: + int_contour[0 + i_scat * mNumGridPrincipalLayer] += + imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j)) + * radius * (sin(theta) + constants::I * cos(theta)) * step_theta); + break; + case 1: + int_contour[1 + i_scat * mNumGridPrincipalLayer] += + imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j)) + * radius * (sin(theta) + constants::I * cos(theta)) * step_theta); + break; + case 2: + int_contour[3 + i_scat * mNumGridPrincipalLayer] += + imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j)) + * radius * (sin(theta) + constants::I * cos(theta)) * step_theta); + break; + case 3: + int_contour[4 + i_scat * mNumGridPrincipalLayer] += + imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j)) + * radius * (sin(theta) + constants::I * cos(theta)) * step_theta); + break; + } + } + } + + // Gr - MoS2 interface + int_contour[mNumPrincipalLayerGraphene * mNumGridPrincipalLayer - 1] = 0.0; + + // S2 + int_contour[mNumPrincipalLayerGraphene * mNumGridPrincipalLayer] += + imag(trace(G_r_nn_s2) * radius * (sin(theta) + constants::I * cos(theta)) + * step_theta); + + // MoS2 + for(int i_scat = 0; i_scat < mNumPrincipalLayerMoS2; ++i_scat) + { + for(int i_rep = 0; i_rep < 3; ++i_rep) + { + int_contour[0 + i_scat * mNumGridPrincipalLayer + + mNumPrincipalLayerGraphene * mNumGridPrincipalLayer + 1] += + imag(trace(G_r_nn_MoS2.slice(i_scat).submat(0 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2, 0 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2, mNumWannierS2 + - 1 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 - 1, + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 - 1)) * radius * (sin(theta) + + constants::I * cos(theta)) * step_theta); + int_contour[1 + i_scat * mNumGridPrincipalLayer + + mNumPrincipalLayerGraphene * mNumGridPrincipalLayer + 1] += + imag(trace(G_r_nn_MoS2.slice(i_scat).submat(mNumWannierS2 - 1 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2, mNumWannierS2 + - 1 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2, + mNumWannierMoS2 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + - 1, mNumWannierMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 - 1)) * radius * (sin(theta) + + constants::I * cos(theta)) * step_theta); + int_contour[3 + i_scat * mNumGridPrincipalLayer + + mNumPrincipalLayerGraphene * mNumGridPrincipalLayer + 1] += + imag(trace(G_r_nn_MoS2.slice(i_scat).submat(mNumWannierMoS2 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2, mNumWannierMoS2 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2, mNumWannierMoS2 + + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 - 1, mNumWannierMoS2 + mNumWannierS2 + - 1 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 - 1)) + * radius * (sin(theta) + constants::I * cos(theta)) * step_theta); + int_contour[4 + i_scat * mNumGridPrincipalLayer + + mNumPrincipalLayerGraphene * mNumGridPrincipalLayer + 1] += + imag(trace(G_r_nn_MoS2.slice(i_scat).submat(mNumWannierMoS2 + + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2, mNumWannierMoS2 + mNumWannierS2 + - 1 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2, + mNumWannierMoS2 * mNumUnitCellXMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 - 1, mNumWannierMoS2 * mNumUnitCellXMoS2 + + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 - 1)) * radius + * (sin(theta) + constants::I * cos(theta)) * step_theta); + } + } + } + for(int i_Grid = 0; i_Grid < n_grid; ++i_Grid) + { + charge[i_Grid] += -2.0 / M_PI * int_contour[i_Grid]; + } + + + /* Non-equilibrium part */ + + // Resets Hamiltonian to be safe + H.zeros(); + + // Graphene layer + H.submat(0, 0, mNumWannierSupercellGraphene - 1, mNumWannierSupercellGraphene + - 1) = add_pot_Gr(mPrincipalLayerHamiltonianGraphene, 0, pot); + for(int i_scat = 1; i_scat < mNumPrincipalLayerGraphene; ++i_scat) + { + H.submat(i_scat * mNumWannierSupercellGraphene, i_scat + * mNumWannierSupercellGraphene, (i_scat + 1) + * mNumWannierSupercellGraphene - 1, (i_scat + 1) + * mNumWannierSupercellGraphene - 1) + = add_pot_Gr(mPrincipalLayerHamiltonianGraphene, i_scat, pot); + H.submat((i_scat - 1) * mNumWannierSupercellGraphene, i_scat + * mNumWannierSupercellGraphene, i_scat * mNumWannierSupercellGraphene + - 1, (i_scat + 1) * mNumWannierSupercellGraphene - 1) + = mPrincipalLayerInteractionGraphene; + H.submat(i_scat * mNumWannierSupercellGraphene, (i_scat - 1) + * mNumWannierSupercellGraphene, (i_scat + 1) + * mNumWannierSupercellGraphene - 1, i_scat + * mNumWannierSupercellGraphene - 1) + = mPrincipalLayerInteractionGraphene.t(); + } + + // S dimer layer + H.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 - 1, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 - 1) + = add_pot_s2(mHamiltonianS2, pot, mNumPrincipalLayerGraphene); + H.submat((mNumPrincipalLayerGraphene - 1) * mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene - 1, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 - 1) = mInteractionGrapheneS2; + H.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene, + (mNumPrincipalLayerGraphene - 1) * mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 - 1, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene - 1) = mInteractionGrapheneS2.t(); + + // MoS2 layer + H.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + mNumWannierSupercellMoS2 - 1, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + mNumWannierSupercellMoS2 - 1) + = add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, 0, pot, + mNumPrincipalLayerGraphene); + H.submat(mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 - 1, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + mNumWannierSupercellMoS2 - 1) = mInteractionS2MoS2; + H.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + mNumWannierSupercellMoS2 - 1, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 - 1) + = mInteractionS2MoS2.t(); + for(int i_scat = 1; i_scat < mNumPrincipalLayerMoS2; ++i_scat) + { + H.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + (i_scat + 1) * mNumWannierSupercellMoS2 - 1, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + (i_scat + 1) * mNumWannierSupercellMoS2 - 1) + = add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, i_scat, pot, + mNumPrincipalLayerGraphene); + H.submat(mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + (i_scat + - 1) * mNumWannierSupercellMoS2, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2 - 1, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + (i_scat + + 1) * mNumWannierSupercellMoS2 - 1) + = mPrincipalLayerInteractionMoS2; + H.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + (i_scat - 1) * mNumWannierSupercellMoS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + (i_scat + 1) * mNumWannierSupercellMoS2 - 1, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 - 1) + = mPrincipalLayerInteractionMoS2.t(); + } + + // Loops over energy grids + for(int i = n_min; i < n_max; ++i) + { + double energy = mEnergyRange.mStart + (double(i) + 0.5) + * mEnergyRange.mSpacing; + double f1 = mUtils.GetFermiDistribution(energy, mVoltageBias * 0.5, mKT); + double f2 = mUtils.GetFermiDistribution(energy, -mVoltageBias * 0.5, mKT); + + // Surface Green's functions + g001.zeros(); + g001 + = GetLeadSurfaceGreensFunc((add_pot_Gr_left(mPrincipalLayerHamiltonianGraphene, + pot[0])).t(), mPrincipalLayerInteractionGraphene.t(), energy); + g002.zeros(); + g002 + = GetLeadSurfaceGreensFunc(add_pot_MoS2_right(mPrincipalLayerHamiltonianMoS2, + pot[n_grid - 1]), mPrincipalLayerInteractionMoS2, energy); + + // Retarded and advanced self-energies from contacts + sigma1_full.zeros(); + sigma1_full.submat(0, 0, mNumWannierSupercellGraphene - 1, + mNumWannierSupercellGraphene - 1) + = mPrincipalLayerInteractionGraphene.t() * g001 + * mPrincipalLayerInteractionGraphene; + sigma2_full.zeros(); + sigma2_full.submat(mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + (mNumPrincipalLayerMoS2 - 1) + * mNumWannierSupercellMoS2, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + (mNumPrincipalLayerMoS2 - 1) * mNumWannierSupercellMoS2, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + mNumPrincipalLayerMoS2 + * mNumWannierSupercellMoS2 - 1, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + mNumPrincipalLayerMoS2 * mNumWannierSupercellMoS2 - 1) + = mPrincipalLayerInteractionMoS2 * g002 + * mPrincipalLayerInteractionMoS2.t(); + + // Direct inversion to get retarded Green's function + G_r.zeros(); + G_r = (energy * eye(size(G_r)) - H - sigma1_full - sigma2_full).i(); + + // Gamma from the contacts + gamma1_full.zeros(); + gamma1_full = (sigma1_full - sigma1_full.t()) * constants::I; + gamma2_full.zeros(); + gamma2_full = (sigma2_full - sigma2_full.t()) * constants::I; + + // Left and right spectral functions + A1 = G_r * gamma1_full * G_r.t(); + A2 = G_r * gamma2_full * G_r.t(); + + // Calculates electron density from left and right spectral funcitons + // Gr + for(int i_scat = 0; i_scat < mNumPrincipalLayerGraphene; ++i_scat) + { + for(int j = 0; j < mNumWannierSupercellGraphene; ++j) + { + switch(j % 4) + { + case 0: + a1 = real(A1(i_scat * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); + a2 = real(A2(i_scat * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); + charge[0 + i_scat * mNumGridPrincipalLayer] += 1.0 / M_PI * (a1 * f1 + + a2 * f2) * mEnergyRange.mSpacing; + break; + case 1: + a1 = real(A1(i_scat * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); + a2 = real(A2(i_scat * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); + charge[1 + i_scat * mNumGridPrincipalLayer] += 1.0 / M_PI * (a1 * f1 + + a2 * f2) * mEnergyRange.mSpacing; + break; + case 2: + a1 = real(A1(i_scat * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); a2 = real(A2(i_scat + * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); charge[3 + i_scat + * mNumGridPrincipalLayer] += 1.0 / M_PI * (a1 * f1 + a2 * f2) + * mEnergyRange.mSpacing; + break; + case 3: + a1 = real(A1(i_scat * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); a2 = real(A2(i_scat + * mNumGridPrincipalLayer + j, i_scat + * mNumGridPrincipalLayer + j)); charge[4 + i_scat + * mNumGridPrincipalLayer] += 1.0 / M_PI * (a1 * f1 + a2 * f2) + * mEnergyRange.mSpacing; + break; + } + } + } + + // Gr - MoS2 interface + charge[mNumPrincipalLayerGraphene * mNumGridPrincipalLayer - 1] = 0.0; + + // S2 + a1 = real(trace(A1.submat(mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 - 1, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 - 1))); + a2 = real(trace(A2.submat(mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene, mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 - 1, + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 - 1))); + charge[mNumPrincipalLayerGraphene * mNumGridPrincipalLayer] += 1.0 / M_PI + * (a1 * f1 + a2 * f2) * mEnergyRange.mSpacing; + + // MoS2 + for(int i_scat = 0; i_scat < mNumPrincipalLayerMoS2; ++i_scat) + { + for(int i_rep = 0; i_rep < 3; ++i_rep) + { + a1 = real(trace(A1.submat(0 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2, 0 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2, mNumWannierS2 - 1 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1, mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2 - 1))); + a2 = real(trace(A2.submat(0 + + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + 0 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2 - 1, mNumWannierS2 + - 1 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1))); + charge[0 + i_scat * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1] += 1.0 / M_PI * (a1 * f1 + a2 * f2) + * mEnergyRange.mSpacing; + + a1 = real(trace(A1.submat(mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2, mNumWannierS2 - 1 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierMoS2 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1, mNumWannierMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2 - 1))); + a2 = real(trace(A2.submat(mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2, mNumWannierS2 - 1 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierMoS2 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1, mNumWannierMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2 - 1))); + charge[1 + i_scat * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1] += 1.0 / M_PI * (a1 * f1 + a2 * f2) + * mEnergyRange.mSpacing; + + a1 = real(trace(A1.submat(mNumWannierMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2, mNumWannierMoS2 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierMoS2 + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2 - 1, mNumWannierMoS2 + mNumWannierS2 + - 1 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1))); + a2 = real(trace(A2.submat(mNumWannierMoS2 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierMoS2 + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierMoS2 + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2 - 1, mNumWannierMoS2 + + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2 - 1))); + charge[3 + i_scat * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1] += 1.0 / M_PI * (a1 * f1 + a2 + * f2) * mEnergyRange.mSpacing; + + a1 = real(trace(A1.submat(mNumWannierMoS2 + mNumWannierS2 - 1 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2, + mNumWannierMoS2 + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + i_scat + * mNumWannierSupercellMoS2, mNumWannierMoS2 * mNumUnitCellXMoS2 + + i_rep * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1, mNumWannierMoS2 * mNumUnitCellXMoS2 + i_rep + * mNumWannierMoS2 * mNumUnitCellXMoS2 + + mNumPrincipalLayerGraphene * mNumWannierSupercellGraphene + + mNumWannierSupercellS2 + i_scat * mNumWannierSupercellMoS2 + - 1))); + a2 = real(trace(A2.submat(mNumWannierMoS2 + + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2, mNumWannierMoS2 + + mNumWannierS2 - 1 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2, mNumWannierMoS2 + * mNumUnitCellXMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2 - 1, mNumWannierMoS2 + * mNumUnitCellXMoS2 + i_rep * mNumWannierMoS2 + * mNumUnitCellXMoS2 + mNumPrincipalLayerGraphene + * mNumWannierSupercellGraphene + mNumWannierSupercellS2 + + i_scat * mNumWannierSupercellMoS2 - 1))); + charge[4 + i_scat * mNumGridPrincipalLayer + mNumPrincipalLayerGraphene + * mNumGridPrincipalLayer + 1] += 1.0 / M_PI * (a1 * f1 + a2 + * f2) * mEnergyRange.mSpacing; + } + } + } +} + + +void ChargeSolver::SolveTransmissionAndLDOS(double * transmission, double * LDOS, const PotentialProfile &rConvergedPotentialProfile, const EnergyRange &rEnergyRangeDense) +{ + // Initialize + double *pot = rConvergedPotentialProfile.GetPotential(); + int n_grid = rConvergedPotentialProfile.GetNumGrid(); + + // Surface Green's function of the left lead + cx_mat g001(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene); + // Surface Green's function of the right lead + cx_mat g002(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2); + // Retarded self-energy of the left lead + cx_mat sigma1(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene); + // Retarded self-energy of the right lead + cx_mat sigma2(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2); + // Broadening function of the left lead + cx_mat gamma1(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene); + // Broadening function of the right lead + cx_mat gamma2(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2); + + // Diagonal terms of the retarded Green's function of graphene in the central + // region + cx_cube G_r_nn_Gr(mNumWannierSupercellGraphene, mNumWannierSupercellGraphene, + mNumPrincipalLayerGraphene); + G_r_nn_Gr.zeros(); + + // Diagonal terms of the retarded Green's function of S2 in the central region + cx_mat G_r_nn_s2(mNumWannierSupercellS2, mNumWannierSupercellS2); + G_r_nn_s2.zeros(); + + // Diagonal terms of the retarded Green's function of MoS2 in the central + // region + cx_cube G_r_nn_MoS2(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2, mNumPrincipalLayerMoS2); + G_r_nn_MoS2.zeros(); + + // Complex energy of specific point on the contour + std::complex energy; + + // Loops over energy grids + for(int i = 0; i < rEnergyRangeDense.mN; ++i) + { + energy = rEnergyRangeDense.mStart + (double(i) + 0.5) * rEnergyRangeDense.mSpacing; + + // Top-right block of the retarded Green's function matrix + cx_mat G_0n; + + // Surface Green's functions + g001.zeros(); + g001 + = GetLeadSurfaceGreensFunc((add_pot_Gr_left(mPrincipalLayerHamiltonianGraphene, + pot[0])).t(), mPrincipalLayerInteractionGraphene.t(), energy); + g002.zeros(); + g002 + = GetLeadSurfaceGreensFunc(add_pot_MoS2_right(mPrincipalLayerHamiltonianMoS2, + pot[n_grid - 1]), mPrincipalLayerInteractionMoS2, energy); + + // Retarded self-energies from contacts + sigma1.zeros(); + sigma1 = mPrincipalLayerInteractionGraphene.t() * g001 + * mPrincipalLayerInteractionGraphene; + sigma2.zeros(); + sigma2 = mPrincipalLayerInteractionMoS2 * g002 + * mPrincipalLayerInteractionMoS2.t(); + + // Broadening functions from contacts + gamma1.zeros(); + gamma1 = (sigma1 - sigma1.t()) * constants::I; + gamma2.zeros(); + gamma2 = (sigma2 - sigma2.t()) * constants::I; + + // Next uses the recursive Green's function method + // Forward sweep + // Graphene layer + G_r_nn_Gr.slice(0) = (energy * eye(mNumWannierSupercellGraphene, + mNumWannierSupercellGraphene) + - add_pot_Gr(mPrincipalLayerHamiltonianGraphene, 0, pot) - sigma1).i(); + G_0n = G_r_nn_Gr.slice(0); + + for(int i_scat = 1; i_scat < mNumPrincipalLayerGraphene; ++i_scat) + { + G_r_nn_Gr.slice(i_scat) = (energy * eye(mNumWannierSupercellGraphene, + mNumWannierSupercellGraphene) + - add_pot_Gr(mPrincipalLayerHamiltonianGraphene, i_scat, pot) + - mPrincipalLayerInteractionGraphene.t() * G_r_nn_Gr.slice(i_scat - 1) + * mPrincipalLayerInteractionGraphene).i(); + G_0n = G_0n * mPrincipalLayerInteractionGraphene * G_r_nn_Gr.slice(i_scat); + } + + // S2 layer + G_r_nn_s2 = (energy * eye(mNumWannierSupercellS2, mNumWannierSupercellS2) + - add_pot_s2(mHamiltonianS2, pot, mNumPrincipalLayerGraphene) + - mInteractionGrapheneS2.t() + * G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) + * mInteractionGrapheneS2).i(); + G_0n = G_0n * mInteractionGrapheneS2 * G_r_nn_s2; + + // MoS2 layer + G_r_nn_MoS2.slice(0) = (energy * eye(mNumWannierSupercellMoS2, + mNumWannierSupercellMoS2) + - add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, 0, pot, + mNumPrincipalLayerGraphene) - mInteractionS2MoS2.t() * G_r_nn_s2 + * mInteractionS2MoS2).i(); + G_0n = G_0n * mInteractionS2MoS2 * G_r_nn_MoS2.slice(0); + for(int i_scat = 1; i_scat < mNumPrincipalLayerMoS2 - 1; ++i_scat) + { + G_r_nn_MoS2.slice(i_scat) = (energy * eye(mNumWannierSupercellMoS2, + mNumWannierSupercellMoS2) + - add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, i_scat, pot, + mNumPrincipalLayerGraphene) - mPrincipalLayerInteractionMoS2.t() + * G_r_nn_MoS2.slice(i_scat - 1) * mPrincipalLayerInteractionMoS2).i(); + G_0n = G_0n * mPrincipalLayerInteractionMoS2 * G_r_nn_MoS2.slice(i_scat); + } + G_r_nn_MoS2.slice(mNumPrincipalLayerMoS2 - 1) = (energy + * eye(mNumWannierSupercellMoS2, mNumWannierSupercellMoS2) + - add_pot_MoS2(mPrincipalLayerHamiltonianMoS2, mNumPrincipalLayerMoS2 + - 1, pot, mNumPrincipalLayerGraphene) + - mPrincipalLayerInteractionMoS2.t() + * G_r_nn_MoS2.slice(mNumPrincipalLayerMoS2 - 2) + * mPrincipalLayerInteractionMoS2 - sigma2).i(); + G_0n = G_0n * mPrincipalLayerInteractionMoS2 * G_r_nn_MoS2.slice(mNumPrincipalLayerMoS2 - 1); + + // Calculates transmission + transmission[i] += (trace(gamma1 * G_0n * gamma2 * G_0n.t())).real(); + + // Backward sweep + // MoS2 layer + for(int i_scat = mNumPrincipalLayerMoS2 - 2; i_scat > -1; --i_scat) + G_r_nn_MoS2.slice(i_scat) = G_r_nn_MoS2.slice(i_scat) + + G_r_nn_MoS2.slice(i_scat) * mPrincipalLayerInteractionMoS2 + * G_r_nn_MoS2.slice(i_scat + 1) * mPrincipalLayerInteractionMoS2.t() + * G_r_nn_MoS2.slice(i_scat); + + // S2 layer + G_r_nn_s2 = G_r_nn_s2 + G_r_nn_s2 * mInteractionS2MoS2 + * G_r_nn_MoS2.slice(0) * mInteractionS2MoS2.t() * G_r_nn_s2; + + // Graphene layer + G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) + = G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) + + G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1) * mInteractionGrapheneS2 + * G_r_nn_s2 * mInteractionGrapheneS2.t() + * G_r_nn_Gr.slice(mNumPrincipalLayerGraphene - 1); + for(int i_scat = mNumPrincipalLayerGraphene - 2; i_scat > -1; --i_scat) + G_r_nn_Gr.slice(i_scat) = G_r_nn_Gr.slice(i_scat) + + G_r_nn_Gr.slice(i_scat) * mPrincipalLayerInteractionGraphene + * G_r_nn_Gr.slice(i_scat + 1) * mPrincipalLayerInteractionGraphene.t() + * G_r_nn_Gr.slice(i_scat); + + // calculate LDOS + // Graphene + for(int i_scat = 0; i_scat < mNumPrincipalLayerGraphene; ++i_scat) + { + for(int j = 0; j < 16; ++j) + { + switch(j % 4) + { + case 0: LDOS[(0 + i_scat * 4) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j))); + break; + case 1: LDOS[(1 + i_scat * 4) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j))); + break; + case 2: LDOS[(2 + i_scat * 4) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j))); + break; + case 3: LDOS[(3 + i_scat * 4) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_Gr.slice(i_scat).submat(j, j, j, j))); + break; + } + } + } + + // S dimer + LDOS[(mNumPrincipalLayerGraphene * 4) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI * imag(trace(G_r_nn_s2)); + + // MoS2 + for(int i_scat = 0; i_scat < mNumPrincipalLayerMoS2; ++i_scat) + { + for(int i_rep = 0; i_rep < 3; ++i_rep) + { + LDOS[(0 + i_scat * 4 + mNumPrincipalLayerGraphene * 4 + 1) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_MoS2.slice(i_scat).submat(0 + i_rep * 22, + 0 + i_rep * 22, 5 + i_rep * 22 - 1, 5 + i_rep * 22 - 1))); + LDOS[(1 + i_scat * 4 + mNumPrincipalLayerGraphene * 4 + 1) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_MoS2.slice(i_scat).submat(5 + i_rep * 22, + 5 + i_rep * 22, 11 + i_rep * 22 - 1, 11 + i_rep * 22 - 1))); + LDOS[(2 + i_scat * 4 + mNumPrincipalLayerGraphene * 4 + 1) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_MoS2.slice(i_scat).submat(11 + i_rep * 22, 11 + + i_rep * 22, 16 + i_rep * 22 - 1, 16 + i_rep * 22 - 1))); + LDOS[(3 + i_scat * 4 + mNumPrincipalLayerGraphene * 4 + 1) * rEnergyRangeDense.mN + i] -= 2.0 / M_PI + * imag(trace(G_r_nn_MoS2.slice(i_scat).submat(16 + i_rep * 22, 16 + + i_rep * 22, 22 + i_rep * 22 - 1, 22 + i_rep * 22 - 1))); + } + } + + } +} + + +//// Testing +//#include "PoissonSolver.h" +//int main() +//{ +// // Initialization +//// PhaseRange phase_range(0., 0., 1); +// double phase = 0.0; +// +// // Input parameters +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// DeviceEdgeContact device_edge_contact(parameters); +// +// ChargeProfile charge_profile(parameters); +// double *charge = charge_profile.GetCharge(); +// PotentialProfile potential_profile(parameters); +// FixedChargeProfile fixed_charge(parameters); +// +// cout << "At the beginning ..." << endl; +// potential_profile.Print(); +// charge_profile.Print(); +// cout << endl; +// +// cout << "Attaching the ChargeSolver ... " << endl; +// ChargeSolver charge_solver(parameters, device_edge_contact); +// charge_solver.SetHamiltonians(phase); +// cout << "Running the ChargeSolver ... " << endl; +// charge_solver.Run(charge, potential_profile); +// +// cout << "After running ChargeSolver ..." << endl; +// potential_profile.Print(); +// charge_profile.Print(); +// cout << endl; +// +// cout << "Attaching the PoissonSolver ... " << endl; +// PoissonSolver poisson_solver(0, parameters, device_edge_contact); +// cout << "Running the PoissonSolver ... " << endl; +// bool IsInnerConv = true; +// bool *pIsInnerConv = &IsInnerConv; +// poisson_solver.Run(potential_profile, charge_profile, fixed_charge, pIsInnerConv); +// +// cout << "After running PoissonSolver ..." << endl; +// cout << "PoissonSolver converged? " << IsInnerConv << endl; +// potential_profile.Print(); +// charge_profile.Print(); +// cout << endl; +// +// return 0; +//} diff --git a/src/DeviceEdgeContact.cpp b/src/DeviceEdgeContact.cpp new file mode 100644 index 0000000..9749354 --- /dev/null +++ b/src/DeviceEdgeContact.cpp @@ -0,0 +1,34 @@ + +// @author Wushi Dong + +// DeviceEdgeContact.cpp + + +#include "DeviceEdgeContact.h" + +DeviceEdgeContact::~DeviceEdgeContact(){} + + +//// Testing +//int main() +//{ +// // Input parameters +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// // Create materials +// const Graphene *pGraphene = new Graphene(parameters); +// const MoS2 *pMoS2 = new MoS2(parameters); +// +// // Create the edge contact device +// DeviceEdgeContact device_edge_contact(parameters, pGraphene, pMoS2); +// cout << "GetInteractionGrapheneS2" << endl << device_edge_contact.GetInteractionGrapheneS2(0.) << endl; +// cout << "GetInteractionS2MoS2" << endl << device_edge_contact.GetInteractionS2MoS2(0.) << endl; +// +// delete pGraphene; +// delete pMoS2; +// +// return 1; +//} + diff --git a/src/EnergyRange.cpp b/src/EnergyRange.cpp new file mode 100644 index 0000000..8279550 --- /dev/null +++ b/src/EnergyRange.cpp @@ -0,0 +1,23 @@ +// @author Wushi Dong + +// EnergyRange.cpp + +#include "EnergyRange.h" + +EnergyRange::~EnergyRange(){} + + +//// Test +//#include "Parameters.h" +// +//int main() +//{ +// Parameters parameters; +// parameters.ParseInputFile(); +// EnergyRange energy_range(parameters); +// energy_range.Print(); +// EnergyRange energy_range2(parameters.mEnergyMin, parameters.mEnergyMax, 10. * parameters.mEnergyStep); +// energy_range2.Print(); +// +// return 1; +//} diff --git a/src/FixedChargeProfile.cpp b/src/FixedChargeProfile.cpp new file mode 100644 index 0000000..77bc7bd --- /dev/null +++ b/src/FixedChargeProfile.cpp @@ -0,0 +1,101 @@ +// @author Wushi Dong + +// FixedChargeProfile.cpp + +#include "FixedChargeProfile.h" + +FixedChargeProfile::~FixedChargeProfile(){} + +void FixedChargeProfile::GetFixedCharge() +{ + double * charge_fixed_Gr = (double *)calloc(6, sizeof(double)); + double * charge_fixed_MoS2 = (double *)calloc(6, sizeof(double)); + double temp; + std::ifstream infile; + + // Reads fixed charge from file + // Graphene + int n_scat_Gr = 10; + std::string filename1 = mFixedChargeFileGr; + infile.open(filename1.c_str()); + if(!infile && mRank == 0) + { + std::cerr<< endl << "Error when trying to open Gr fixed charge file!" << std::endl; + } + for(int i = 0; i < 6; ++i) + { + infile >> temp; + infile >> temp; + } + for(int i = 6; i < (n_scat_Gr - 1) * 6; ++i) + { + infile >> temp; + infile >> temp; + charge_fixed_Gr[i % 6] += temp; + } + infile.close(); + + for(int i = 0; i < 6; ++i) + charge_fixed_Gr[i] /= (double)(n_scat_Gr - 2); + + // Displays fixed charge for graphene + if(mRank == 0) + { + std::cout << "Fixed charge for Gr supercell:" << endl; + for (int i = 0; i < 6; ++i) + std::cout << i + 1 << "\t" << std::setprecision(7) << charge_fixed_Gr[i] << endl; + std::cout << endl; + } + + // MoS2 + int n_scat_MoS2 = 10; + std::string filename2 = mFixedChargeFileMoS2; + infile.open(filename2.c_str()); + if(!infile && mRank == 0) + { + std::cerr<< endl << "Error when trying to open MoS2 fixed charge file!" << std::endl; + } + for(int i = 0; i < 6; ++i) + { + infile >> temp; + infile >> temp; + } + for(int i = 6; i < (n_scat_MoS2 - 1) * 6; ++i) + { + infile >> temp; + infile >> temp; + charge_fixed_MoS2[i % 6] += temp; + } + infile.close(); + + for(int i = 0; i < 6; ++i) + charge_fixed_MoS2[i] /= (double)(n_scat_MoS2 - 2); + + // Displays fixed charge for MoS2 + if(mRank == 0) + { + std::cout << "Fixed charge for MoS2 supercell:" << endl; + for (int i = 0; i < 6; ++i) + std::cout << i + 1 << "\t" << std::setprecision(7) << charge_fixed_MoS2[i] << endl; + std::cout << endl; + } + + // Sets fixed charge for the device + // Graphene + for(int i = 0; i < mNumPrincipalLayerGraphene * 6 - 1; ++i) + mpCharge[i] = charge_fixed_Gr[i % 6]; + // S2 + mpCharge[mNumPrincipalLayerGraphene * 6] = charge_fixed_MoS2[4]; + // Gr + for(int i = 0; i < mNumPrincipalLayerMoS2 * 6 - 1; ++i) + mpCharge[i + mNumPrincipalLayerGraphene * 6 + 1] = charge_fixed_MoS2[i % 6]; +} + +//void FixedChargeProfile::Print() const +//{ +// std::cout << "Fixed Charge: " << endl; +// for(int i = 0; i < mNGrid; ++i) +// std::cout << i << '\t' << mpCharge[i] << endl; +// std::cout << endl; +//} + diff --git a/src/Graphene.cpp b/src/Graphene.cpp new file mode 100644 index 0000000..d94eda2 --- /dev/null +++ b/src/Graphene.cpp @@ -0,0 +1,154 @@ +// @author Wushi Dong + +// Graphene.cpp + +#include "Graphene.h" + +Graphene::Graphene(const Parameters &rParameters) +{ + mName = "Graphene"; + + mLatticeConstant = 2.46; + + mNumWannier = 2; + + mHopping = -2.8; + + mFermiLevel = rParameters.mFermiLevelGr; + + mNumUnitCellX = 2; + mNumUnitCellY = 4; + + mUnitCellHamiltonian.set_size(mNumWannier * mNumUnitCellX, mNumWannier + * mNumUnitCellX); + SetUnitCellHamiltonian(); + + mUnitCellInteractionX.set_size(mNumWannier * mNumUnitCellX, mNumWannier + * mNumUnitCellX); + SetUnitCellInteractionX(); + + mUnitCellInteractionY.set_size(mNumWannier * mNumUnitCellX, mNumWannier + * mNumUnitCellX); + SetUnitCellInteractionY(); +} + + +Graphene::~Graphene() +{ +// cout << "Graphene deleted" << endl; +} + + +//void Graphene::SetFermiLevel(const Parameters *parameters) +//{ +// mFermiLevel = parameters->mGrapheneFermiLevel; +//} + + +// Uses a unit cell of 4 carbon atoms +void Graphene::SetUnitCellHamiltonian() +{ + mUnitCellHamiltonian << -mFermiLevel << mHopping << 0.0 << 0.0 << endr + << mHopping << -mFermiLevel << mHopping << 0.0 << endr + << 0.0 << mHopping << -mFermiLevel << mHopping << endr + << 0.0 << 0.0 << mHopping << -mFermiLevel << endr; +} + + +void Graphene::SetUnitCellInteractionX() +{ + mUnitCellInteractionX << 0.0 << 0.0 << 0.0 << 0.0 << endr + << 0.0 << 0.0 << 0.0 << 0.0 << endr + << 0.0 << 0.0 << 0.0 << 0.0 << endr + << mHopping << 0.0 << 0.0 << 0.0 << endr; +} + + +void Graphene::SetUnitCellInteractionY() +{ + mUnitCellInteractionY << 0.0 << 0.0 << 0.0 << 0.0 << endr + << mHopping << 0.0 << 0.0 << 0.0 << endr + << 0.0 << 0.0 << 0.0 << mHopping << endr + << 0.0 << 0.0 << 0.0 << 0.0 << endr; +} + + +cx_mat Graphene::GetPrincipalLayerHamiltonian(const double phase) const +{ + cx_mat PrincipalLayerHamiltonian(mNumWannier * mNumUnitCellX * mNumUnitCellY, + mNumWannier * mNumUnitCellX * mNumUnitCellY); + + // Used by kron() to construct the Hamiltonian matrix of the supercell + mat f_Gr(mNumUnitCellY, mNumUnitCellY); + + // Sets the off-diagonal entries + f_Gr.zeros(); + f_Gr.diag(1) += 1; + PrincipalLayerHamiltonian = kron(f_Gr, mUnitCellInteractionY); + PrincipalLayerHamiltonian = PrincipalLayerHamiltonian + + PrincipalLayerHamiltonian.t(); + + // Sets the diagonal entries + f_Gr.zeros(); + f_Gr.diag(0) += 1; + PrincipalLayerHamiltonian = PrincipalLayerHamiltonian + kron(f_Gr, + mUnitCellHamiltonian); + + // Sets the interaction with the neighbouring Cell along the periodic y axis + PrincipalLayerHamiltonian(mNumWannier * mNumUnitCellX * mNumUnitCellY - 3, 0) + += mHopping * exp(constants::I * phase); + PrincipalLayerHamiltonian(mNumWannier * mNumUnitCellX * mNumUnitCellY - 2, 3) + += mHopping * exp(constants::I * phase); + PrincipalLayerHamiltonian(0, mNumWannier * mNumUnitCellX * mNumUnitCellY - 3) + += mHopping * exp(-constants::I * phase); + PrincipalLayerHamiltonian(3, mNumWannier * mNumUnitCellX * mNumUnitCellY - 2) + += mHopping * exp(-constants::I * phase); + + return PrincipalLayerHamiltonian; +} + + +// This term curently does not use the phase argument because we only include +// nearest-neighbor hoppings for graphene. +cx_mat Graphene::GetPrincipalLayerInteractionX(const double phase) const +{ + cx_mat PrincipalLayerInteractionX(mNumWannier * mNumUnitCellX * mNumUnitCellY, + mNumWannier * mNumUnitCellX * mNumUnitCellY); + + // Used by kron() to construct the Hamiltonian matrix of the supercell + mat f_Gr(mNumUnitCellY, mNumUnitCellY); + + f_Gr.zeros(); + f_Gr.diag(0) += 1; + PrincipalLayerInteractionX = kron(f_Gr, mUnitCellInteractionX); + + return PrincipalLayerInteractionX; +} + + + +//// Testing +//int main() +//{ +// Graphene* pGraphene = new Graphene(); +// pGraphene->Init(); +// +// cout << "Graphene unit cell Hamiltonian (eV):" << endl; +// cout << pGraphene->GetUnitCellHamiltonian(); +// cout << endl; +// +// cout << "Graphene unit cell interaction along x axis (eV):" << endl; +// cout << pGraphene->GetUnitCellInteractionX(); +// cout << endl; +// +// cout << "Graphene unit cell interaction along y axis (eV):" << endl; +// cout << pGraphene->GetUnitCellInteractionY(); +// cout << endl; +// +// cout << pGraphene->GetPrincipalLayerHamiltonian(0.); +// cout<< endl; +// cout << pGraphene->GetPrincipalLayerInteractionX(0.); +// cout<< endl; +// +// return 0; +//} diff --git a/src/Lead.cpp b/src/Lead.cpp new file mode 100644 index 0000000..18594cc --- /dev/null +++ b/src/Lead.cpp @@ -0,0 +1,56 @@ +#include "Lead.h" + +Lead::~Lead(){} + +//cx_mat Lead::GetSurfaceGreensFunction(const complex energy, const double eta, const double phase) const +//{ +// cx_mat es = mpMaterial->GetPrincipalLayerHamiltonian(phase); +// cx_mat ee = mpMaterial->GetPrincipalLayerHamiltonian(phase); +// cx_mat a = mpMaterial->GetPrincipalLayerInteractionX(phase); +// cx_mat b = mpMaterial->GetPrincipalLayerInteractionX(phase).t(); +// +// int nRows = es.n_rows; +// int nCols = es.n_cols; +// +// cx_mat es_temp(nRows, nCols); +// cx_mat ee_temp(nRows, nCols); +// cx_mat a_temp(nRows, nCols); +// cx_mat b_temp(nRows, nCols); +// +// cx_mat E(nRows, nCols); +// cx_mat g00(nRows, nCols); +// +// E = (energy + eta * I) * eye(nRows, nCols); +// +// while ((abs(a)).max() > mCriteria or (abs(b)).max() > mCriteria) +// { +// a_temp = a, b_temp = b, es_temp = es, ee_temp = ee; +// a = a_temp * (E - ee_temp).i() * a_temp; +// b = b_temp * (E - ee_temp).i() * b_temp; +// es = es_temp + a_temp * (E - ee_temp).i() * b_temp; +// ee = ee_temp + a_temp * (E - ee_temp).i() * b_temp + b_temp * (E - ee_temp).i() * a_temp; +// } +// +// g00 = (E - es).i(); +// +// return g00; +//} + + +//// Testing +//#include "Graphene.h" +//int main() +//{ +// // Input parameters +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// Graphene* pGraphene = new Graphene(); +// pGraphene->Init(); +// +// Lead graphene_lead(parameters, pGraphene); +// cout << graphene_lead.GetSurfaceGreensFunction(1.0, 0.01, 0.) << endl; +// +// return 0; +//} diff --git a/src/Material.cpp b/src/Material.cpp new file mode 100644 index 0000000..6ffec74 --- /dev/null +++ b/src/Material.cpp @@ -0,0 +1,9 @@ +// Material.cpp +// +// @author Wushi Dong + +#include "Material.h" + +Material::Material(){} + +Material::~Material(){} diff --git a/src/MoS2.cpp b/src/MoS2.cpp new file mode 100644 index 0000000..b213b66 --- /dev/null +++ b/src/MoS2.cpp @@ -0,0 +1,408 @@ +// @author Wushi Dong + +// MoS2.cpp + + +#include "MoS2.h" + +MoS2::~MoS2() +{ +// std::cout << "MoS2 deleted" << endl; +} + + +void MoS2::SetFermiLevel(Parameters &rParameters) +{ + const std::string doping = rParameters.mDoping; + + if(doping == "1e13") + mFermiLevel = -2.1839 + 0.849121; // doping with electron density 1e13 cm^-2 + else if(doping == "5e13") + mFermiLevel = -2.1839 + 0.972237; + else if(doping == "6e13") + mFermiLevel = -2.1839 + 0.990981; + else if(doping == "7e13") + mFermiLevel = -2.1839 + 1.0077; + else if(doping == "8e13") + mFermiLevel = -2.1839 + 1.02242; + else if(doping == "1e14") + mFermiLevel = -2.1839 + 1.04638; + else if(doping == "2e14") + mFermiLevel = -2.1839 + 1.11189; + else if(doping == "3e14") + mFermiLevel = -2.1839 + 1.15117; + else if(doping == "4e14") + mFermiLevel = -2.1839 + 1.18351; + else if(doping == "5e14") + mFermiLevel = -2.1839 + 1.21213; + else if(doping == "1e15") + mFermiLevel = -2.1839 + 1.31826; + else if(doping == "1e13_low") + mFermiLevel = -2.1839 + 0.879598; // at 4.2K + else if(doping == "1e14_low") + mFermiLevel = -2.1839 + 1.06333; + else if(doping == "2e14_low") + mFermiLevel = -2.1839 + 1.12083; + else if(doping == "3e14_low") + mFermiLevel = -2.1839 + 1.15578; + else + { + if(mRank == 0) + { + std::cout << "ERROR: doping level not available!" << endl; + } + } + + if(mRank == 0) + { + std::cout << "Determined MoS2 Fermi level shift due to doping is: " << + mFermiLevel - (-2.1839) << " eV." << endl; + } +} + + +void MoS2::SetHoppingData() +{ + std::ifstream infile; + std::string line; + double temp; + int nrpt_MoS2; + int n_r1, n_r2; + int wan_n, wan_m; + +// std::cout << "[Material] Reading MoS2 hopping paramters from file " << +// mHoppingFile << " ..." << endl << endl; + +// std::cout << mHoppingFile << endl; + + infile.open(mHoppingFile.c_str()); + if(!infile && mRank == 0) + { + std::cerr<< endl << "Error when trying to open MoS2 hopping parameters \ + file!" << std::endl; +// throw "Error when trying to open MoS2 hopping parameters file!"; + } + + // Begins to parse the file + // Passes the first line of date and time + getline(infile, line); + + // Skips reading the second line of the number of the wannier functions + infile >> temp; + + // Reads the third line of nrpt + infile >> nrpt_MoS2; + + // Skips the line(s) describing the degeneracy of grid-points + for(int i = 0; i < nrpt_MoS2 / (2 * mNumNearestNeighbors + 1) + 2; ++i) + { + getline(infile, line); + } + + // Reads the parameters + for(int i = 0; i < nrpt_MoS2 * mNumWannier * mNumWannier; ++i) + { + infile >> n_r1; + infile >> n_r2; + infile >> temp; + infile >> wan_n; + infile >> wan_m; + + // Saves the real part of the hopping parameter + infile >> mpHoppingData[(n_r1 + mNumNearestNeighbors) * ((2 + * mNumNearestNeighbors + 1) * mNumWannier * mNumWannier) + (n_r2 + + mNumNearestNeighbors) * (mNumWannier * mNumWannier) + (wan_n - 1) + * mNumWannier + (wan_m - 1)]; + + // Shifts the Fermi level to 0 eV for the on-site terms + if(n_r1 == 0 && n_r2 == 0 && wan_n == wan_m) + { + mpHoppingData[(n_r1 + mNumNearestNeighbors) * ((2 * mNumNearestNeighbors + + 1) * mNumWannier * mNumWannier) + (n_r2 + mNumNearestNeighbors) + * (mNumWannier * mNumWannier) +(wan_n - 1) * mNumWannier + (wan_m - 1)] + -= mFermiLevel; + } + + // Skips the imaginary part of hopping + infile >> temp; + } + + infile.close(); + +} + + +cx_mat MoS2::GetPrincipalLayerHamiltonian(const double phase) const +{ + cx_mat PrincipalLayerHamiltonian(mNumWannier * mNumUnitCellX * mNumUnitCellY, + mNumWannier * mNumUnitCellX * mNumUnitCellY); + + // Assign Hamiltonian for all pairs of unit cells within a principal layer + for(int i_rep = 0; i_rep < mNumUnitCellY; ++i_rep) + { + for(int j_rep = 0; j_rep < mNumUnitCellY; ++j_rep) + PrincipalLayerHamiltonian.submat(i_rep * mNumWannier * 2, j_rep + * mNumWannier * 2, (i_rep + 1) * mNumWannier * 2 - 1, (j_rep + 1) + * mNumWannier * 2 - 1) = ConstructMoS2Hamiltonian(0, j_rep - i_rep, + phase); + } + + return PrincipalLayerHamiltonian; +} + + +cx_mat MoS2::GetPrincipalLayerInteractionX(const double phase) const +{ + cx_mat PrincipalLayerInteractionX(mNumWannier * mNumUnitCellX * mNumUnitCellY, + mNumWannier * mNumUnitCellX * mNumUnitCellY); + + // Assign Hamiltonian for all pairs of unit cells in two adjacent principal + // layers by calling ConstructMoS2Hamiltonian(1, ...) + for(int i_rep = 0; i_rep < mNumUnitCellY; ++i_rep) + { + for(int j_rep = 0; j_rep < mNumUnitCellY; ++j_rep) + PrincipalLayerInteractionX.submat(i_rep * mNumWannier * 2, j_rep + * mNumWannier * 2, (i_rep + 1) * mNumWannier * 2 - 1, (j_rep + 1) + * mNumWannier * 2 - 1) = ConstructMoS2Hamiltonian(1, j_rep - i_rep, + phase); + } + + return PrincipalLayerInteractionX; +} + + +// TODO(dongws@uchicago.edu): Remove data and directly access hopping parameters +// through mpHoppingData[] +cx_mat MoS2::ConstructMoS2Hamiltonian(const int x, const int y, const double + phase) const +{ + // Array for storing MoS2 hopping parameters + double data[(2 * mNumNearestNeighbors + 1)][(2 * mNumNearestNeighbors + + 1)][mNumWannier][mNumWannier]; + + // Gets hopping parameters from mpHoppingData[] + for(int i = 0; i < 2 * mNumNearestNeighbors + 1; ++i) + for(int j = 0; j < 2 * mNumNearestNeighbors + 1; ++j) + for(int l = 0; l < mNumWannier; ++l) + for(int m = 0; m < mNumWannier; ++m) + data[i][j][l][m] = mpHoppingData[i * (2 * mNumNearestNeighbors + 1) + * mNumWannier * mNumWannier + j * mNumWannier * mNumWannier + + l * mNumWannier + m]; + + cx_mat hamiltonian(mNumWannier * mNumUnitCellX, mNumWannier * mNumUnitCellX); + + // Assign Hamiltonian between all atom pairs + // Mo1 + for(int i_wan = 0; i_wan < mNumWannierMo; ++i_wan) + { + // - Mo1 + for(int j_wan = 0; j_wan < mNumWannierMo; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(constants::I * phase) + + data[0 + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(-constants::I * phase); + + // - S1 + for(int j_wan = mNumWannierMo; j_wan < mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(constants::I * phase) + + data[0 + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(-constants::I * phase); + + // - Mo2 + for(int j_wan = 0 + mNumWannier; j_wan < mNumWannierMo + mNumWannier; + ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] * exp(constants::I + * phase) + data[0 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][1 + mNumNearestNeighbors + (2 + * x)][i_wan][j_wan - mNumWannier] * exp(-constants::I * phase); + + // - S2 + for(int j_wan = mNumWannierMo + mNumWannier; j_wan < mNumWannier + + mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[1 + mNumNearestNeighbors + (x - y)][2 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] + data[1 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][2 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] * exp(constants::I + * phase) + data[1 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][2 + mNumNearestNeighbors + (2 + * x)][i_wan][j_wan - mNumWannier] * exp(-constants::I * phase); + } + + // S1 + for(int i_wan = mNumWannierMo; i_wan < mNumWannier; ++i_wan) + { + // - Mo1 + for(int j_wan = 0; j_wan < mNumWannierMo; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][-1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][-1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(constants::I * phase) + + data[0 + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][-1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(-constants::I * phase); + + // - S1 + for(int j_wan = mNumWannierMo; j_wan < mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(constants::I * phase) + + data[0 + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan] * exp(-constants::I * phase); + + // - Mo2 + for(int j_wan = 0 + mNumWannier; j_wan < mNumWannierMo + mNumWannier; + ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] * exp(constants::I + * phase) + data[0 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][0 + mNumNearestNeighbors + (2 + * x)][i_wan][j_wan - mNumWannier] * exp(-constants::I * phase); + + // - S2 + for(int j_wan = mNumWannierMo + mNumWannier; j_wan < mNumWannier + + mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[1 + mNumNearestNeighbors + (x - y)][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] + data[1 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][1 + + mNumNearestNeighbors + (2 * x)][i_wan][j_wan - mNumWannier] * exp(constants::I + * phase) + data[1 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][1 + mNumNearestNeighbors + (2 + * x)][i_wan][j_wan - mNumWannier] * exp(-constants::I * phase); + } + + // Mo2 + for(int i_wan = 0 + mNumWannier; i_wan < mNumWannierMo + mNumWannier; ++i_wan) + { + // - Mo1 + for(int j_wan = 0; j_wan < mNumWannierMo; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][-1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][-1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] * exp(constants::I + * phase) + data[0 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][-1 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan] * exp(-constants::I * phase); + + // - S1 + for(int j_wan = mNumWannierMo; j_wan < mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][0 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] + data[0 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] * exp(constants::I + * phase) + data[0 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][0 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan] * exp(-constants::I * phase); + + // - Mo2 + for(int j_wan = 0 + mNumWannier; j_wan < mNumWannierMo + mNumWannier; + ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][0 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] + data[0 + mNumNearestNeighbors + (x - (y + + mNumUnitCellY))][0 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan - mNumWannier] * exp(constants::I * phase) + data[0 + + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] * exp(-constants::I * phase); + + // - S2 + for(int j_wan = mNumWannierMo + mNumWannier; j_wan < mNumWannier + + mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[1 + mNumNearestNeighbors + (x - y)][1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] + data[1 + mNumNearestNeighbors + (x - (y + + mNumUnitCellY))][1 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan - mNumWannier] * exp(constants::I * phase) + data[1 + + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] * exp(-constants::I * phase); + } + + // S2 + for(int i_wan = mNumWannierMo + mNumWannier; i_wan < mNumWannier + + mNumWannier; ++i_wan) + { + // - Mo1 + for(int j_wan = 0; j_wan < mNumWannierMo; ++j_wan) + hamiltonian(i_wan, j_wan) = data[-1 + mNumNearestNeighbors + (x - y)][-2 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] + data[-1 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][-2 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] * exp(constants::I + * phase) + data[-1 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][-2 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan] * exp(-constants::I * phase); + + // - S1 + for(int j_wan = mNumWannierMo; j_wan < mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[-1 + mNumNearestNeighbors + (x - y)][-1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] + data[-1 + + mNumNearestNeighbors + (x - (y + mNumUnitCellY))][-1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan] * exp(constants::I + * phase) + data[-1 + mNumNearestNeighbors + (x - (y + - mNumUnitCellY))][-1 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan] * exp(-constants::I * phase); + + // - Mo2 + for(int j_wan = 0 + mNumWannier; j_wan < mNumWannierMo + mNumWannier; + ++j_wan) + hamiltonian(i_wan, j_wan) = data[-1 + mNumNearestNeighbors + (x - y)][-1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] + data[-1 + mNumNearestNeighbors + (x - (y + + mNumUnitCellY))][-1 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan - mNumWannier] * exp(constants::I * phase) + data[-1 + + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][-1 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] * exp(-constants::I * phase); + + // - S2 + for(int j_wan = mNumWannierMo + mNumWannier; j_wan < mNumWannier + + mNumWannier; ++j_wan) + hamiltonian(i_wan, j_wan) = data[0 + mNumNearestNeighbors + (x - y)][0 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier] + data[0 + mNumNearestNeighbors + (x - (y + + mNumUnitCellY))][0 + mNumNearestNeighbors + (2 * x)][i_wan + - mNumWannier][j_wan - mNumWannier]* exp(constants::I * phase) + data[0 + + mNumNearestNeighbors + (x - (y - mNumUnitCellY))][0 + + mNumNearestNeighbors + (2 * x)][i_wan - mNumWannier][j_wan + - mNumWannier]* exp(-constants::I * phase); + } + + return hamiltonian; +} + + + + + +//int main() +//{ +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// std::cout << endl << "Setting up materials ..." << endl; +// +// // Graphene +// const Graphene *pGraphene = new Graphene(parameters); +// std::cout << pGraphene->GetPrefix() << " ..." << endl; +// +// // MoS2 +// const MoS2 *pMoS2 = new MoS2(parameters, pGraphene); +// std::cout << pMoS2->GetPrefix() << " ..." << endl; +// std::cout << pMoS2->GetPrincipalLayerHamiltonian(0.0) << endl; +// +// delete pGraphene; +// delete pMoS2; +// +// return 0; +//} diff --git a/src/OneDimRange.cpp b/src/OneDimRange.cpp new file mode 100644 index 0000000..3dbf41b --- /dev/null +++ b/src/OneDimRange.cpp @@ -0,0 +1,34 @@ +// @author Wushi Dong + +// OneDimRange.cpp + +#include "OneDimRange.h" + +OneDimRange::~OneDimRange(){} + +void OneDimRange::Print() const +{ + for(int i = 0; i < mN; ++i) + { + std::cout << mStart + (double)i * mSpacing << " "; + std::cout << std::endl; + } +} + +//int main() +//{ +// OneDimRange one_dim_range_double(0., 10., 2.5); +// cout << one_dim_range_double.mStart << endl; +// cout << one_dim_range_double.mEnd << endl; +// cout << one_dim_range_double.mN << endl; +// cout << one_dim_range_double.mSpacing << endl; +// +// OneDimRange one_dim_range_int(0, 10, 1); +// cout << one_dim_range_int.mStart << endl; +// cout << one_dim_range_int.mEnd << endl; +// cout << one_dim_range_int.mN << endl; +// cout << one_dim_range_int.mSpacing << endl; +// +// return 1; +//} + diff --git a/src/OneDimRange_template.cpp b/src/OneDimRange_template.cpp new file mode 100644 index 0000000..986a38c --- /dev/null +++ b/src/OneDimRange_template.cpp @@ -0,0 +1,32 @@ +// + +#include "OneDimRange.h" + +//template OneDimRange::~OneDimRange(){} +// +//template void OneDimRange::Print() const +//{ +// for(int i = 0; i < mN; ++i) +// { +// cout << mStart + (numtype)i * mSpacing << " "; +// cout << endl; +// } +//} + +//int main() +//{ +// OneDimRange one_dim_range_double(0., 10., 2.5); +// cout << one_dim_range_double.mStart << endl; +// cout << one_dim_range_double.mEnd << endl; +// cout << one_dim_range_double.mN << endl; +// cout << one_dim_range_double.mSpacing << endl; +// +// OneDimRange one_dim_range_int(0, 10, 1); +// cout << one_dim_range_int.mStart << endl; +// cout << one_dim_range_int.mEnd << endl; +// cout << one_dim_range_int.mN << endl; +// cout << one_dim_range_int.mSpacing << endl; +// +// return 1; +//} + diff --git a/src/Output.cpp b/src/Output.cpp new file mode 100644 index 0000000..903f7fa --- /dev/null +++ b/src/Output.cpp @@ -0,0 +1,117 @@ +// @author Wushi Dong + +// Output.cpp + +#include "Output.h" + + +Output::~Output(){} + + +void Output::WriteChargeToFile(const ChargeProfile charge_profile, const + FixedChargeProfile fixed_charge_profile, const bool &rIsOuterConverged) +const +{ + if(mRank == 0) + { + double *charge = charge_profile.GetCharge(); + double *charge_fixed = fixed_charge_profile.GetCharge(); + int n_grid = charge_profile.GetNumGrid(); + std::ofstream myfile; + + // If outer run is converged + if(rIsOuterConverged == true) + { + myfile.open ("out/charge_conv.txt"); + for (int i = 0; i < n_grid; ++i) + { + myfile << i + 1 << "\t" << std::setprecision(7) << charge_fixed[i] + - charge[i] << "\t" << std::setprecision(7) << -charge[i] << endl; + } + myfile.close(); + } + // If outer run is not converged + else + { + std::ofstream myfile; + myfile.open ("out/charge_difference_not_conv.txt"); +// myfile << "# max_charge_change = " << max_charge_change << endl; + for (int i = 0; i < n_grid; ++i) + { + myfile << i + 1 << "\t" << std::setprecision(7) << charge_fixed[i] + - charge[i] << "\t" << std::setprecision(7) << -charge[i] << endl; + + } + myfile.close(); + } + } +} + + +void Output::WritePotentialToFile(const PotentialProfile + potential_profile, const bool &rIsOuterConverged) const +{ + if(mRank == 0) + { + double *potential = potential_profile.GetPotential(); + int n_grid = potential_profile.GetNumGrid(); + std::ofstream myfile; + + // If outer run is converged + if(rIsOuterConverged == true) + { + myfile.open ("out/potential_conv.txt"); + for (int i = 0; i < n_grid; ++i) + myfile << i + 1 << "\t" << std::setprecision(7) << potential[i] << endl; + myfile.close(); + } + // If outer run is not converged + else + { + myfile.open ("out/potential_not_conv.txt"); +// myfile << "# max_pot_change = " << max_pot_change << endl; +// myfile << "# early_stop is " << std::boolalpha << bool(early_stop_count > early_stop) << endl; + for (int i = 0; i < n_grid; ++i) + myfile << i + 1 << "\t" << std::setprecision(7) << potential[i] << endl; + myfile.close(); + } + } +} + + +void Output::WriteTransmissionToFile(double * transmission, EnergyRange energyRangeDense) const +{ + if(mRank == 0) + { + std::ofstream myfile; + myfile.open ("out/transmission.txt"); + + // If outer run is converged + for (int i = 0; i < energyRangeDense.mN; ++i) + { + myfile << energyRangeDense.mStart + (double(i) + 0.5) * energyRangeDense.mSpacing << "\t" << + std::setprecision(7) << transmission[i] << endl; + } + myfile.close(); + } +} + +// TODO(dongws@uchicago.edu): print positions of LDOS grids +void Output::WriteLDOSToFile(double * LDOS, int n_grid_LDOS, EnergyRange energyRangeDense) const +{ + if(mRank == 0) + { + std::ofstream myfile; + myfile.open ("out/LDOS.txt"); + for(int i = 0; i < n_grid_LDOS; ++i) + { + for (int j = 0; j < energyRangeDense.mN; ++j) + { + myfile << i << "\t" << energyRangeDense.mStart + (double(j) + 0.5) * energyRangeDense.mSpacing << "\t" << std::setprecision(7) << LDOS[i * energyRangeDense.mN + j] << endl; + } + myfile << endl; + } + myfile.close(); + } +} + diff --git a/src/Parameters.cpp b/src/Parameters.cpp new file mode 100644 index 0000000..51610df --- /dev/null +++ b/src/Parameters.cpp @@ -0,0 +1,169 @@ +// @author Wushi Dong + +// Parameters.cpp + +#include "Parameters.h" + +/* Parameters class */ + +Parameters::Parameters() +{ + mTemperature = constants::ROOM_TEMPERATURE; + mNumPrincipalLayerGraphene = 6; + mNumPrincipalLayerMoS2 = 4; + mFermiLevelGr = 0.0; + mDoping = "1e14"; + mDistanceGrS2 = 1.5; + mHoppingCS = -1.0; + mEnergyMin = -9.0; + mEnergyMax = 5.0; + mEnergyStep = 0.01; +// mEnergyMinDense = -9.0; +// mEnergyMaxDense = 5.0; +// mEnergyStepDense = 0.002; + mNumKPoint = 32; + mVoltageBias = 0.0; + mSurfaceGreensFunctionConv = 1.0e-9; + mPotentialConv = 5.0e-4; + mSelfConsistentRunMax = 2000; + mPoissonRunMax = 200; + mPotentialDamping = 0.1; + mChargeDamping = 0.1; + mPotentialDampingPoisson = 0.9; + mEarlyStop = 30; + mPotentialInitializationMethod = "linear"; + mHoppingFile = "mos2_hr.txt"; + mFixedChargeFileGr = "fixed_charge_Gr.txt"; + mFixedChargeFileMoS2 = "fixed_charge_MoS2_1e14.txt"; +} +Parameters::~Parameters(){} + +void Parameters::ParseInputFile() +{ + std::ifstream infile; + infile.open("parameters.txt"); + + std::string name, value; + while( infile >> name >> value ) + { + if(name[0] == '#') continue; + if(name[0] == '\n') continue; + + else if(name == "temperature") + mTemperature = stod(value); + + else if(name == "n_Gr") + mNumPrincipalLayerGraphene = stoi(value); + + else if(name == "n_MoS2") + mNumPrincipalLayerMoS2 = stoi(value); + + else if(name == "E_Fermi_Gr") + mFermiLevelGr = stod(value); + + else if(name == "doping") + mDoping = value; + + else if(name == "distance_Gr_S2") + mDistanceGrS2 = stod(value); + + else if(name == "hopping_CS") + mHoppingCS = stod(value); + + else if(name == "energy_min") + mEnergyMin = stod(value); + + else if(name == "energy_max") + mEnergyMax = stod(value); + + else if(name == "energy_step") + mEnergyStep = stod(value); + + else if(name == "n_k_point") + mNumKPoint = stoi(value); + + else if(name == "voltage_bias") + mVoltageBias = stod(value); + + else if(name == "surface_conv") + mSurfaceGreensFunctionConv = stod(value); + + else if(name == "pot_conv") + mPotentialConv = stod(value); + + else if(name == "sc_run_max") + mSelfConsistentRunMax = stoi(value); + + else if(name == "poisson_run_max") + mPoissonRunMax = stoi(value); + + else if(name == "pot_damping") + mPotentialDamping = stod(value); + + else if(name == "charge_damping") + mChargeDamping = stod(value); + + else if(name == "pot_damping_poisson") + mPotentialDampingPoisson = stod(value); + + else if(name == "early_stop") + mEarlyStop = stoi(value); + + else if(name == "pot_init") + mPotentialInitializationMethod = value; + + else if(name == "hopping_file") + mHoppingFile = value; + + else if(name == "fixed_charge_Gr") + mFixedChargeFileGr = value; + + else if(name == "fixed_charge_MoS2") + mFixedChargeFileMoS2 = value; + } + + infile.close(); + +} + +// Print parameters +void Parameters::Print() const +{ + std::cout << "**************************PARAMETERS*************************" << std::endl; + std::cout << "temperature = " << mTemperature << " K" << std::endl; + std::cout << "n_Gr = " << mNumPrincipalLayerGraphene << std::endl; + std::cout << "n_MoS2 = " << mNumPrincipalLayerMoS2 << std::endl; + std::cout << "E_Fermi_Gr = " << mFermiLevelGr << std::endl; + std::cout << "doping = " << mDoping << std::endl; + std::cout << "distance_Gr_S2 = " << mDistanceGrS2 << " Ang" << std::endl; + std::cout << "hopping_CS = " << mHoppingCS << " eV" << std::endl; + std::cout << "energy_min = " << mEnergyMin << " eV" << std::endl; + std::cout << "energy_max = " << mEnergyMax << " eV" << std::endl; + std::cout << "energy_step = " << mEnergyStep << " eV" << std::endl; + std::cout << "n_k_point = " << mNumKPoint << std::endl; + std::cout << "voltage_bias = " << mVoltageBias << " V" << std::endl; + std::cout << "surface_conv = " << mSurfaceGreensFunctionConv << " eV" << std::endl; + std::cout << "pot_conv = " << mPotentialConv << " V" << std::endl; + std::cout << "sc_run_max = " << mSelfConsistentRunMax << std::endl; + std::cout << "poisson_run_max = " << mPoissonRunMax << std::endl; + std::cout << "pot_damping = " << mPotentialDamping << std::endl; + std::cout << "charge_damping = " << mChargeDamping << std::endl; + std::cout << "pot_damping_poisson = " << mPotentialDampingPoisson << std::endl; + std::cout << "early_stop = " << mEarlyStop << std::endl; + std::cout << "pot_init = " << mPotentialInitializationMethod << std::endl; + std::cout << "hopping_file = " << mHoppingFile << std::endl; + std::cout << "fixed_charge_Gr = " << mFixedChargeFileGr << std::endl; + std::cout << "fixed_charge_MoS2 = " << mFixedChargeFileMoS2 << std::endl; + std::cout << "*************************************************************" << std::endl; +} + + +//// Testing +//int main() +//{ +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// return 0; +//} diff --git a/src/PhaseRange.cpp b/src/PhaseRange.cpp new file mode 100644 index 0000000..68fa6d5 --- /dev/null +++ b/src/PhaseRange.cpp @@ -0,0 +1,27 @@ +// + +#include "PhaseRange.h" + +PhaseRange::~PhaseRange(){} + +//// Test +//int main() +//{ +// Parameters parameters; +// parameters.ParseInputFile(); +// +// PhaseRange phase_range(parameters, 0, 1); +// cout << one_dim_range_double.mStart << endl; +// cout << one_dim_range_double.mEnd << endl; +// cout << one_dim_range_double.mN << endl; +// cout << one_dim_range_double.mSpacing << endl; +// +// OneDimRange one_dim_range_int(0, 10, 1); +// cout << one_dim_range_int.mStart << endl; +// cout << one_dim_range_int.mEnd << endl; +// cout << one_dim_range_int.mN << endl; +// cout << one_dim_range_int.mSpacing << endl; +// +// return 1; +//} + diff --git a/src/PoissonSolver.cpp b/src/PoissonSolver.cpp new file mode 100644 index 0000000..e57170b --- /dev/null +++ b/src/PoissonSolver.cpp @@ -0,0 +1,337 @@ +// @author Wushi Dong + +// PoissonSolver.cpp + +#include "PoissonSolver.h" + + +PoissonSolver::~PoissonSolver(){} + + +void PoissonSolver::Run(PotentialProfile potential_profile, const ChargeProfile + charge_profile, const FixedChargeProfile fixed_charge_profile, bool + &rIsInnerConv) +{ + // Initialization + double *pot = potential_profile.GetPotential(); + double *charge = charge_profile.GetCharge(); + double *charge_fixed = fixed_charge_profile.GetCharge(); + int n_grid = charge_profile.GetNumGrid(); + int n_grid_principal_layer = 6; + + // Potential grid spacing + double DELTA_X_Gr = mLatticeConstantGraphene / sqrt(3.0) / 2.0; + double DELTA_X_MoS2 = mLatticeConstantMoS2 / sqrt(3.0) / 2.0; + + // Jacobian + mat J(n_grid, n_grid); + vec F(n_grid); + // Potential changes + vec det_pot(n_grid); + + // Local judge for possion solver convergence + int judge = 0; + // Count of iteration runs + int count = 0; +// double sign; + + // Records initial potential + double pot_initial[n_grid]; + for(int i = 0; i < n_grid; ++i) + pot_initial[i] = pot[i]; + +// if(mRank == 0) +// { +// cout << "Charge distribution (A^-1):" << endl; +// for(int i = 0; i < n_grid; ++i) +// { +// cout << charge_fixed[i] - charge[i] << " "; +// } +// cout << endl; +// } + + while(judge == 0) + { + judge = 1; + count++; + + if(count > mPoissonRunMax) + break; + + J.zeros(); + F.zeros(); + det_pot.zeros(); + + if(mRank == 0) + { + cout << endl << "Inner cycle number "<< count << ":" << endl; + } + +// if(mRank == 0) +// { +// cout << "Updated charge prediction:" << endl; +// for(int i = 0; i < n_grid; ++i) +// cout << i << '\t' << charge[i] * exp((pot[i] - pot_initial[i])) << +// endl;; +// cout << endl; +// } + + // Updates F (Neumman boundary condition) Graphene + F(0) = DELTA_X_Gr * DIL_Graphene * pot[1] - 2.0 * DELTA_X_Gr * DIL_Graphene + * pot[0] + DELTA_X_Gr * DIL_Graphene * pot[1] - DELTA_X_Gr * DELTA_X_Gr + * (charge[0] * exp((pot[0] - pot_initial[0]) / mKT) - charge_fixed[0]); + for(int i = 1; i < mNumPrincipalLayerGraphene * n_grid_principal_layer - 2; + ++i) { F(i) = DELTA_X_Gr * DIL_Graphene * pot[i - 1] - 2.0 * DELTA_X_Gr + * DIL_Graphene * pot[i] + DELTA_X_Gr * DIL_Graphene * pot[i + 1] + - DELTA_X_Gr * DELTA_X_Gr * (charge[i] * exp((pot[i] - pot_initial[i]) + / mKT) - charge_fixed[i]); } + + // The last graphene carbon slice + F(mNumPrincipalLayerGraphene * n_grid_principal_layer - 2) = 0.5 + * mDistanceGrS2 * DIL_Graphene * pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 3] - (0.5 * mDistanceGrS2 * DIL_Graphene + + DELTA_X_Gr * DIL_Graphene) * pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2] + DELTA_X_Gr * DIL_Graphene + * pot[mNumPrincipalLayerGraphene * n_grid_principal_layer - 1] + - DELTA_X_Gr * 0.5 * mDistanceGrS2 * (charge[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2] * exp((pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2] + - pot_initial[mNumPrincipalLayerGraphene * n_grid_principal_layer + - 2]) / mKT) - charge_fixed[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2]); + + // Gr - MoS2 interface + F(mNumPrincipalLayerGraphene * n_grid_principal_layer - 1) = 0.5 + * mDistanceGrS2 * DIL_Graphene * pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2] - (0.5 * mDistanceGrS2 * DIL_Graphene + 0.5 + * mDistanceGrS2 * DIL_MoS2) * pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 1] + 0.5 * mDistanceGrS2 * DIL_MoS2 + * pot[mNumPrincipalLayerGraphene * n_grid_principal_layer]; + + // S2 + F(mNumPrincipalLayerGraphene * n_grid_principal_layer) = DELTA_X_MoS2 + * DIL_MoS2 * pot[mNumPrincipalLayerGraphene * n_grid_principal_layer - 1] + - (DELTA_X_MoS2 * DIL_MoS2 + 0.5 * mDistanceGrS2 * DIL_MoS2) + * pot[mNumPrincipalLayerGraphene * n_grid_principal_layer] + 0.5 + * mDistanceGrS2 * DIL_MoS2 * pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer + 1] - 0.5 * mDistanceGrS2 * DELTA_X_MoS2 + * (charge[mNumPrincipalLayerGraphene * n_grid_principal_layer] + * exp((pot[mNumPrincipalLayerGraphene * n_grid_principal_layer] + - pot_initial[mNumPrincipalLayerGraphene + * n_grid_principal_layer]) / mKT) + - charge_fixed[mNumPrincipalLayerGraphene + * n_grid_principal_layer]); + + // MoS2 + for(int i = mNumPrincipalLayerGraphene * n_grid_principal_layer + 1; + i < n_grid - 1; ++i) { F(i) = DELTA_X_MoS2 * DIL_MoS2 * pot[i - 1] - 2.0 + * DELTA_X_MoS2 * DIL_MoS2 * pot[i] + DELTA_X_MoS2 * DIL_MoS2 * pot[i + 1] + - DELTA_X_MoS2 * DELTA_X_MoS2 * (charge[i] * exp((pot[i] + - pot_initial[i]) / mKT) - charge_fixed[i]); } F(n_grid - 1) + = DELTA_X_MoS2 * DIL_MoS2 * pot[n_grid - 2] - 2.0 * DELTA_X_MoS2 + * DIL_MoS2 * pot[n_grid - 1] + DELTA_X_MoS2 * DIL_MoS2 * pot[n_grid - 2] + - DELTA_X_MoS2 * DELTA_X_MoS2 * (charge[n_grid - 1] * exp((pot[n_grid + - 1] - pot_initial[n_grid - 1]) / mKT) - charge_fixed[n_grid + - 1]); + +// if(mRank == 0) +// { +// cout << "F:" << endl; +// for(int i = 0; i < n_grid; ++i) +// cout << i << '\t' << F(i) << endl; +// cout << endl; +// } + + // Updates Jacobian + // Graphene + J(0, 0) = -2.0 * DELTA_X_Gr * DIL_Graphene; + J(0, 1) = DELTA_X_Gr * DIL_Graphene + DELTA_X_Gr * DIL_Graphene; + for(int i = 1; i < mNumPrincipalLayerGraphene * n_grid_principal_layer - 2; + ++i) + { + J(i, i) = -2.0 * DELTA_X_Gr * DIL_Graphene - DELTA_X_Gr * DELTA_X_Gr + * charge[i - 1] * exp((pot[i] - pot_initial[i]) / mKT) / mKT; + J(i, i - 1) = DELTA_X_Gr * DIL_Graphene; + J(i, i + 1) = DELTA_X_Gr * DIL_Graphene; + } + + // The last graphene carbon slice + J(mNumPrincipalLayerGraphene * n_grid_principal_layer - 2, + mNumPrincipalLayerGraphene * n_grid_principal_layer - 2) = -(0.5 + * mDistanceGrS2 * DIL_Graphene + DELTA_X_Gr * DIL_Graphene) - DELTA_X_Gr + * 0.5 * mDistanceGrS2 * charge[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2] * exp((pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2] + - pot_initial[mNumPrincipalLayerGraphene + * n_grid_principal_layer - 2]) / mKT) / mKT; + J(mNumPrincipalLayerGraphene * n_grid_principal_layer - 2, + mNumPrincipalLayerGraphene * n_grid_principal_layer - 3) = 0.5 + * mDistanceGrS2 * DIL_Graphene; + J(mNumPrincipalLayerGraphene * n_grid_principal_layer - 2, + mNumPrincipalLayerGraphene * n_grid_principal_layer - 1) = DELTA_X_Gr + * DIL_Graphene; + + // Gr - MoS2 interface + J(mNumPrincipalLayerGraphene * n_grid_principal_layer - 1, + mNumPrincipalLayerGraphene * n_grid_principal_layer - 1) = -(0.5 + * mDistanceGrS2 * DIL_Graphene + 0.5 * mDistanceGrS2 * DIL_MoS2); + J(mNumPrincipalLayerGraphene * n_grid_principal_layer - 1, + mNumPrincipalLayerGraphene * n_grid_principal_layer - 2) = 0.5 + * mDistanceGrS2 * DIL_Graphene; + J(mNumPrincipalLayerGraphene * n_grid_principal_layer - 1, + mNumPrincipalLayerGraphene * n_grid_principal_layer) = 0.5 + * mDistanceGrS2 * DIL_MoS2; + + // S2 + J(mNumPrincipalLayerGraphene * n_grid_principal_layer, + mNumPrincipalLayerGraphene * n_grid_principal_layer) = -(DELTA_X_MoS2 + * DIL_MoS2 + 0.5 * mDistanceGrS2 * DIL_MoS2) - 0.5 * mDistanceGrS2 + * DELTA_X_MoS2 * charge[mNumPrincipalLayerGraphene + * n_grid_principal_layer] * exp((pot[mNumPrincipalLayerGraphene + * n_grid_principal_layer] + - pot_initial[mNumPrincipalLayerGraphene + * n_grid_principal_layer]) / mKT) / mKT; + J(mNumPrincipalLayerGraphene * n_grid_principal_layer, + mNumPrincipalLayerGraphene * n_grid_principal_layer - 1) = DELTA_X_MoS2 + * DIL_MoS2; + J(mNumPrincipalLayerGraphene * n_grid_principal_layer, + mNumPrincipalLayerGraphene * n_grid_principal_layer + 1) = 0.5 + * mDistanceGrS2 * DIL_MoS2; + + // MoS2 + for(int i = mNumPrincipalLayerGraphene * n_grid_principal_layer + 1; + i < n_grid - 1; ++i) + { + J(i, i) = -2.0 * DELTA_X_MoS2 * DIL_MoS2 - DELTA_X_MoS2 * DELTA_X_MoS2 + * charge[i] * exp((pot[i] - pot_initial[i]) / mKT) / mKT; + J(i, i - 1) = DELTA_X_MoS2 * DIL_MoS2; + J(i, i + 1) = DELTA_X_MoS2 * DIL_MoS2; + } + J(n_grid - 1, n_grid - 1) = -2.0 * DELTA_X_MoS2 * DIL_MoS2 - DELTA_X_MoS2 + * DELTA_X_MoS2 * charge[n_grid - 1] * exp((pot[n_grid - 1] + - pot_initial[n_grid - 1]) / mKT) / mKT; + J(n_grid - 1, n_grid - 2) = DELTA_X_MoS2 * DIL_MoS2 + DELTA_X_MoS2 + * DIL_MoS2; /* Neumman boundary condition */ + +// if(mRank == 0) +// { +// cout << "J:" << endl; +// cout << 0 << '\t' << J(0, 0) << '\t' << J(0, 1) << endl; +// for(int i = 1; i < n_grid - 1; ++i) +// cout << i << '\t' << J(i, i - 1) << '\t' << J(i, i) << '\t' << J(i, i + 1) << endl; +// cout << n_grid - 1 << '\t' << J(n_grid - 1,n_grid - 2) << '\t' << J(n_grid - 1, n_grid - 1) << endl; +// cout << endl; +// } + + // Gets potential change + det_pot = -J.i() * F; + +// if(mRank == 0) +// { +// cout << "Potential updates:" << endl; +// for(int i = 0; i < n_grid; ++i) +// cout << i << '\t' << det_pot(i) << endl; +// cout << endl; +// } + +// // Brown and Lindsay fix if necessary +// for(int i = 0; i < n_grid; ++i) +// { +// if(abs(det_pot(i)) > 1) +// { +// if(mRank == 0) +// cout << "Fixed!" << endl; +// if(det_pot(i) > 0) +// sign = 1.0; +// else +// sign = -1.0; +// if(abs(det_pot(i)) < 3.7) +// det_pot(i) = sign * pow(abs(det_pot(i)), 0.2); +// else +// det_pot(i) = sign * log(abs(det_pot(i))); +// } +// } + + // Updates potential with damping + for(int i = 0; i < n_grid; ++i) + { + pot[i] += (1.0 - mPotentialDampingPoisson) * det_pot(i); + } +// if(mRank == 0) +// { +// cout << "Updated potential at current iteration (V):" << endl; +// for (int i = 0; i < n_grid; ++i) +// cout << i << "\t" << setprecision(7) << pot[i] << endl; +// } + + // Judges convergence + if(mRank == 0) + { + cout << "Max det_pot = " << (abs(det_pot)).max() << endl; + } + if(abs(det_pot).max() > mPotentialConv) + judge = 0; + } + + if(count > mPoissonRunMax) + { + if(mRank == 0) + { + cout << endl << "... Inner Poisson iteration NOT converged!" << endl; + } + rIsInnerConv = false; + } + else + { + if(mRank == 0) + { + cout << "... converged at inner iteration number: " << count << endl << endl; + cout << "Converged potential from Poisson solver (V):" << endl; + for (int i = 0; i < n_grid; ++i) + cout << i << "\t" << std::setprecision(7) << pot[i] << endl; + } + } + +} + + +//// Testing +//#include "ChargeSolver.h" +//int main() +//{ +// // Input parameters +// Parameters parameters; +// parameters.ParseInputFile(); +// parameters.Print(); +// +// DeviceEdgeContact device_edge_contact(parameters); +// +// ChargeProfile charge_profile(30); +// PotentialProfile potential_profile(30); +// FixedChargeProfile fixed_charge(parameters); +// fixed_charge.SetCharge(charge_profile.GetCharge()); +// double charge[30]; +// charge[30] = 0.0001; +// charge_profile.SetCharge(charge); +// +// cout << "At the beginning ..." << endl; +// potential_profile.Print(); +// charge_profile.Print(); +// cout << endl; +// +// cout << "Attaching the PoissonSolver ... " << endl; +// PoissonSolver poisson_solver(parameters, device_edge_contact); +// cout << "Running the PoissonSolver ... " << endl; +// bool IsInnerConv = true; +// bool rIsInnerConv = &IsInnerConv; +// poisson_solver.Run(potential_profile, charge_profile, fixed_charge, pIsInnerConv); +// +// cout << "After running PoissonSolver ..." << endl; +// cout << "PoissonSolver converged? " << IsInnerConv << endl; +// potential_profile.Print(); +// charge_profile.Print(); +// cout << endl; +// +// return 0; +//} + diff --git a/src/PotentialProfile.cpp b/src/PotentialProfile.cpp new file mode 100644 index 0000000..921607c --- /dev/null +++ b/src/PotentialProfile.cpp @@ -0,0 +1,117 @@ +// + +#include "PotentialProfile.h" + +PotentialProfile::~PotentialProfile(){} + +void PotentialProfile::Init() +{ + // Use linear drop as trial potential + if(mPotentialInitializationMethod == "linear") + { + for(int i = 0; i < mNumGrid; ++i) + mpPotential[i] = -0.5 * mVoltageBias + (mVoltageBias / (double)(mNumGrid + 1)) * (double)(i + 1); + } + + // Mannually set trial potential due to screening of interface charge potential + else if(mPotentialInitializationMethod == "mannual") + { + mpPotential[mNumGridGraphene] += -1.0; + mpPotential[mNumGridGraphene - 1] += -0.5; + mpPotential[mNumGridGraphene + 1] += -0.5; + mpPotential[mNumGridGraphene - 2] += -0.05; + mpPotential[mNumGridGraphene + 2] += -0.05; + } + + // Use potential from last run as input for the current calculation + else if(mPotentialInitializationMethod == "last") + { + std::ifstream infile; + double temp; + + infile.open("last/potential.txt"); + if(!infile) + { + std::cerr<< "[ERROR] Cannot find last potential file!" << std::endl; + } + + for(int i = 0; i < mNumGrid; ++i) + { + infile >> temp; + infile >> mpPotential[i]; + } + + infile.close(); + } + + // Use converged potential as input for the current calculation + else if(mPotentialInitializationMethod == "converged") + { + std::ifstream infile; + double temp; + + infile.open("potential_conv.txt"); + if(!infile) + { + std::cerr<< "[ERROR] Cannot find converged potential file!" << std::endl; + } + + for(int i = 0; i < mNumGrid; ++i) + { + infile >> temp; + infile >> mpPotential[i]; + } + + infile.close(); + } + + else + { + { + std::cout << "[Warning] The following potential initialization method is \ + not available:" << std::endl << mPotentialInitializationMethod << + std::endl << "Initialize potential as all zeros." << std::endl; + } + } +}; + + +void PotentialProfile::SetPotential(double *Potential) +{ + for(int i = 0; i < mNumGrid; ++i) + mpPotential[i] = Potential[i]; +}; + + +void PotentialProfile::Print() const +{ +// std::cout << "Potential: " << std::endl; + for(int i = 0; i < mNumGrid; ++i) + std::cout << i + 1 << '\t' << mpPotential[i] << std::endl; + std::cout << std::endl; +}; + + +//// Testing +//int main() +//{ +// Parameters parameters; +// PotentialProfile potential_profile(parameters); +// potential_profile.Print(); +// +// const int n_grid2 = potential_profile.GetNumGrid(); +// std::cout << n_grid2 << std::endl; +// double potential[n_grid2]; +// for(int i = 0; i < n_grid2; ++i) +// potential[i] = 0.1 * double(i); +// +// potential_profile.SetPotential(potential); +// potential_profile.Print(); +// +// PotentialProfile potential_profile2(parameters, "converged"); +// potential_profile2.Print(); +// +// +// return 0; +//} + diff --git a/src/SelfConsistentSolver.cpp b/src/SelfConsistentSolver.cpp new file mode 100644 index 0000000..086bea3 --- /dev/null +++ b/src/SelfConsistentSolver.cpp @@ -0,0 +1,270 @@ +// @author Wushi Dong + +// SelfConsistentSolver.cpp + +#include "SelfConsistentSolver.h" + + +SelfConsistentSolver::~SelfConsistentSolver(){} + + +void SelfConsistentSolver::Run() +{ + // Initialize + // Number of grid point for the charge and potential profile + const int n_grid = mPotentialProfile.GetNumGrid(); + + double *charge = mChargeProfile.GetCharge(); + + double *charge_fixed = mFixedChargeProfile.GetCharge(); + + double *charge_sum = (double *)calloc(n_grid, sizeof(double)); + + double *charge_old = (double *)calloc(n_grid, sizeof(double)); + + double *potential = mPotentialProfile.GetPotential(); + + double *pot_old = (double *)calloc(n_grid, sizeof(double)); + + double phase; + + // Judge if outer self-consistent iteration is converged + bool is_outer_converged = false; + + // Judge if inner poisson solver is converged + bool is_inner_converged = true; + + // Count of the outer self-consistent iterations + int count_outer_runs = 0; + + // Maximum potential change of the outer self-consistent iteration + double max_pot_change; + + // Maximum charge change of the outer self-consistent iteration + double max_charge_change; + + // Records the smallest potential change of the outer self-consistent + // iteration (used for calling early stop) + double min_max_pot_change = 9999.; + + // Count of outer iterations whose potential change is large than previous + // minimum value + int count_early_stop = 0; + + + // Print fixed charges + if(mRank == 0) + { + cout << "Fixed charge profile" << endl; + mFixedChargeProfile.Print(); + } + + + // Runs outer simulation until converged + while(is_outer_converged == false) + { + is_outer_converged = true; + count_outer_runs++; + + // Stops when hitting maximum number of outer runs + if(count_outer_runs > mSelfConsistentRunMax) + { + is_outer_converged = false; + if(mRank == 0) + { + cout << "... Outer NEGF-Poisson solver not converged!" << endl; + } + break; + } + else + { + if(mRank == 0) + { + cout << endl << "Starting outer iteration number: " << count_outer_runs + << " ..." << endl; + cout << endl; + } + } + + // Records potential and charge from last iteration + for(int i = 0; i < n_grid; ++i) + pot_old[i] = potential[i]; + for(int i = 0; i < n_grid; ++i) + charge_old[i] = charge[i]; + + // Charge solver + // Resets to be safe + for(int i = 0; i < n_grid; ++i) + charge[i] = 0.0; + + // Loops over assigned phases + for(int i_phase = mIPhaseStart; i_phase < mIPhaseEnd; ++i_phase) + { + // Gets assigned phase value from index + phase = mPhaseStep * double(i_phase); + if(mRank == 0) + { + cout << "Computing phase point " << i_phase + 1 << " out of " << + mIPhaseEnd - mIPhaseStart << " ..." << endl; + // cout << "Current phase = " << phase / M_PI << " pi" << endl; + cout << endl; + } + + // Sets device Hamiltonians with current phase + mChargeSolver.SetHamiltonians(phase); + + // Runs the charge solver to calculate charge for the given phase + mChargeSolver.SolveCharge(mChargeProfile, mPotentialProfile); + } + + // Collects charge from all processors by calling MPI_Allreduce() + if(mRank == 0) + { + cout << "Waiting for other processors..." << endl; + } + MPI_Barrier(MPI_COMM_WORLD); + if(mRank == 0) + { + cout << "All processors have finished!" << endl; + cout << endl; + cout << " Collecting data from all processors..." << endl; + cout << endl; + } + MPI_Allreduce(charge, charge_sum, n_grid, MPI_DOUBLE, MPI_SUM, + MPI_COMM_WORLD); + + // Averages over all phases to get the result + for (int i = 0; i < n_grid; ++i) + { + charge_sum[i] /= (double)mNumKPoint; + charge[i] = charge_sum[i]; + } + + // Updates charge profile with damping + if(count_outer_runs > 1) + { + for(int i = 0; i < n_grid; ++i) + charge[i] = charge_old[i] + (1.0 - mChargeDamping) * (charge[i] + - charge_old[i]); + } + + // Saves the updated charge profile + mChargeProfile.SetCharge(charge); + + // Prints the updated charge profile + if(mRank == 0) + { + cout << "Electron density profile updated from NEGF solver after damping\ + (A^-1):" << endl; + mChargeProfile.Print(); + } + if(mRank == 0) + { + cout << "Charge difference profile (A^-1):" << endl; + for(int i = 0; i < n_grid; ++i) + { + cout << i + 1 << "\t" << std::setprecision(7) << charge_fixed[i] - charge[i] + << endl; + } + cout << endl; + } + + + // Runs the poisson solver to get updated electrostatic potential + mPoissonSolver.Run(mPotentialProfile, mChargeProfile, mFixedChargeProfile, + is_inner_converged); + + // Stops self-consistent simulation if poisson solver is not converged + if(is_inner_converged == false) + { + is_outer_converged = false; + break; + } + + // Updates potential profile with damping + potential = mPotentialProfile.GetPotential(); + for(int i = 0; i < n_grid; ++i) + potential[i] = pot_old[i] + (1.0 - mPotentialDamping) * (potential[i] + - pot_old[i]); + + // Judges convergence of outer self-consistent iteration + max_pot_change = 0.0; + max_charge_change = 0.0; + for(int i_pot = 0; i_pot < n_grid; ++i_pot) + { + if(max_pot_change < fabs(pot_old[i_pot] - potential[i_pot])) + max_pot_change = fabs(pot_old[i_pot] - potential[i_pot]); + } + for(int i_pot = 0; i_pot < n_grid; ++i_pot) + { + if(max_charge_change < fabs(charge_old[i_pot] - charge[i_pot])) + max_charge_change = fabs(charge_old[i_pot] - charge[i_pot]); + } + if(mRank == 0) + { + cout << "Maximum potential change = " << max_pot_change / (1.0 + - mPotentialDamping) << endl; + cout << "Maximum charge distribution change = " << max_charge_change + / (1.0 - mChargeDamping) << endl; + cout << endl; + } + if(max_pot_change / (1.0 - mPotentialDamping) > mPotentialConv || + max_charge_change / (1.0 - mChargeDamping) > mPotentialConv * 1e1) + is_outer_converged = false; + + // Check early stop + if(max_pot_change < min_max_pot_change) + { + min_max_pot_change = max_pot_change; + count_early_stop = 0; + } + else + count_early_stop++; + if(mRank == 0) + cout << "Current early stop count is: " << count_early_stop << endl; + if(count_early_stop > mEarlyStop) + { + if(mRank == 0) + cout << "Early stop is reached!" << endl; + break; + } + + // Prints results if outer iteration is converged + if(mRank == 0) + { + if(is_outer_converged == true) + { + cout << endl; + cout << "Final result:" << endl; + mPotentialProfile.Print(); + mChargeProfile.Print(); + } + } + } + + // Write results to file + mOutput.WriteChargeToFile(mChargeProfile, mFixedChargeProfile, + is_outer_converged); + mOutput.WritePotentialToFile(mPotentialProfile, is_outer_converged); +} + + + // Testing + //int main() + //{ + // // Input parameters + // Parameters parameters; + // parameters.ParseInputFile(); + // parameters.Print(); + // + // Graphene* pGraphene = new Graphene(); + // pGraphene->Init(); + // + // MoS2* pMoS2 = new MoS2(); + // pMoS2->Init(); + // + // SelfConsistentSolver central_region(parameters, graphene, mos2); + // central_region.Init(); + // + // return 0; + //} diff --git a/src/TransportSolver.cpp b/src/TransportSolver.cpp new file mode 100644 index 0000000..e5f9fa8 --- /dev/null +++ b/src/TransportSolver.cpp @@ -0,0 +1,99 @@ +// @author Wushi Dong + +// TransportSolver.cpp + +#include "TransportSolver.h" + + +TransportSolver::~TransportSolver(){} + + +void TransportSolver::Run() +{ + // Initialize + // Number of grid point for the charge and potential profile + const int n_grid = mConvergedPotentialProfile.GetNumGrid(); +// const int n_grid = 60; +// std::cout << n_grid << endl; + + // Number of grid point for LDOS + const int n_grid_LDOS = n_grid / 6 * 4 + 1; + + double * transmission = (double *)calloc(mEnergyRangeDense.mN, + sizeof(double)); + double * transmission_sum = (double *)calloc(mEnergyRangeDense.mN, + sizeof(double)); + + double * LDOS = (double *)calloc(mEnergyRangeDense.mN * n_grid_LDOS, + sizeof(double)); + double * LDOS_sum = (double *)calloc(mEnergyRangeDense.mN * n_grid_LDOS, + sizeof(double)); + + double phase; + + // Print converged potential + if(mRank == 0) + { + cout << "The converged potential profile:" << endl; + mConvergedPotentialProfile.Print(); + } + + // Loops over assigned phases + for(int i_phase = mIPhaseStart; i_phase < mIPhaseEnd; ++i_phase) + { + // Gets assigned phase value from index + phase = mPhaseStep * double(i_phase); + if(mRank == 0) + { + cout << "Computing phase point " << i_phase + 1 << " out of " << + mIPhaseEnd - mIPhaseStart << " ..." << endl; + // cout << "Current phase = " << phase / M_PI << " pi" << endl; + cout << endl; + } + + // Sets device Hamiltonians with current phase + mChargeSolver.SetHamiltonians(phase); +// if(mRank == 0) +// std::cout << "MARKER!" << endl; + + // Runs the charge solver to calculate charge for the given phase + mChargeSolver.SolveTransmissionAndLDOS(transmission, LDOS, mConvergedPotentialProfile, mEnergyRangeDense); +// if(mRank == 0) +// std::cout << "MARKER3!!!" << endl; + } + + // Collects charge from all processors by calling MPI_Allreduce() + if(mRank == 0) + { + cout << "Waiting for other processors..." << endl; + } + MPI_Barrier(MPI_COMM_WORLD); + if(mRank == 0) + { + cout << "All processors have finished!" << endl; + cout << endl; + cout << " Collecting data from all processors..." << endl; + cout << endl; + } + + // Collects transmission + MPI_Allreduce(transmission, transmission_sum, mEnergyRangeDense.mN, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + // Average over phases + for (int i = 0; i < mEnergyRangeDense.mN; ++i) + { + transmission_sum[i] /= (double)mNumKPoint; + } + + // Collects LDOS + MPI_Allreduce(LDOS, LDOS_sum, mEnergyRangeDense.mN * n_grid_LDOS, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + // Average over phases + for (int i = 0; i < mEnergyRangeDense.mN * n_grid_LDOS; ++i) + { + LDOS_sum[i] /= (double)mNumKPoint; + } + + // Write results to file + mOutput.WriteTransmissionToFile(transmission_sum, mEnergyRangeDense); + mOutput.WriteLDOSToFile(LDOS_sum, n_grid_LDOS, mEnergyRangeDense); +} + diff --git a/src/Utils.cpp b/src/Utils.cpp new file mode 100644 index 0000000..5de95c5 --- /dev/null +++ b/src/Utils.cpp @@ -0,0 +1,13 @@ +// @author Wushi Dong + +// Utils.cpp + +#include "Utils.h" + +double Utils::GetFermiDistribution(const double energy, const double + fermi_level, const double kT) const +{ + return(1.0 / (1.0 + exp((energy - fermi_level) / kT))); +} + + diff --git a/src/fixed_charge.cpp b/src/fixed_charge.cpp new file mode 100644 index 0000000..4a80099 --- /dev/null +++ b/src/fixed_charge.cpp @@ -0,0 +1,145 @@ +// Portable Electron Transport Simulator (PETS) +// Copyright (C) 2018 The University of Chicago +// +// This package is a free software. +// It is distributed under the xxx. +// The license text is found in the subfolder 'license' in the top folder. +// To request an official license document please write to the following address: +// 929 E 57th St, Chicago IL 60637, USA +// +// @author Wushi Dong +// +// fixed_charge.cpp +// +// Purpose: Main function computing the fixed charges for Graphene and monolayer +// MoS2 respectively under zero bias. + +#include +#include "mpi.h" + +#include "Parameters.h" +#include "DeviceEdgeContact.h" +#include "TransportSolver.h" + + +int main(int argc, char * argv[]) +{ + + // Set up MPI environment + int rank, nprocs; + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +// MPI_Comm cart_comm; + + // timers + double startingTime = 0.; + double finishingTime = 0.; + + + // Print header + if(rank == 0) + { + // Prints Logo + std::cout << endl; + std::cout << endl; + std::cout << endl; + std::cout << "#####################################################" << endl; + std::cout << "## ##" << endl; + std::cout << "## Edge Contact Transport Simulation ##" << endl; + std::cout << "## (Calculate transmission and LDOS) ##" << endl; + std::cout << "## by Wushi Dong ##" << endl; + std::cout << "## ##" << endl; + std::cout << "#####################################################" << endl; + std::cout << endl; + std::cout << endl; + + // Date and time + time_t t = std::time(0); // get time now + tm* now = std::localtime(&t); + std::cout << (now->tm_year + 1900) << '-' + << (now->tm_mon + 1) << '-' + << now->tm_mday << ' ' + << now->tm_hour << ':' + << now->tm_min << ':' + << now->tm_sec + << "\n"; + std::cout << endl; + } + + + // Print MPI environment information + if(rank == 0) + std::cout << "Number of running processors: " << nprocs << endl; + + + // Get input parameters: create parameters with default values, parse input file, and print parameters + if(rank == 0) + std::cout << endl << "Parsing parameters ..." << endl << endl; + Parameters parameters; + parameters.ParseInputFile(); + if(rank == 0) + parameters.Print(); + + + // Create materials + if(rank == 0) + { + std::cout << endl << "Creating materials ..." << endl; + } + + // Graphene + if(rank == 0) + { + std::cout << "Graphene ..." << endl; + } + const Graphene graphene(parameters); + + // MoS2 + if(rank == 0) + { + std::cout << "MoS2 ..." << endl; + } + const MoS2 mos2(rank, parameters, graphene); + + // Set up the fixed charge solver + if(rank == 0) + { + std::cout << endl << "Setting up the fixed charge solver ..." << endl; + } + ChargeSolver chargeSolver(rank, nprocs, parameters, deviceEdgeContact); + + + // Run the transport calculation + // Record starting time + MPI_Barrier(MPI_COMM_WORLD); + if(rank == 0) + { + startingTime = MPI_Wtime(); + } + + // Run + if(rank == 0) + std::cout << endl << "Running the transport calculations ..." << endl << endl; + transportSolver.Run(); + + // Record finishing time + MPI_Barrier(MPI_COMM_WORLD); + if(rank == 0) + { + finishingTime = MPI_Wtime(); + std::cout << endl; + std::cout << "Running time: " << ((int)(finishingTime - startingTime)) / 60 << " min " << ((int)(finishingTime - startingTime + 0.5)) % 60 << " sec" << endl << endl; + } + + if(rank == 0) + std::cout << "Completed!" << endl << endl; + + + // Clean up + + MPI_Finalize(); + + return 0; +} + diff --git a/src/makefile.self_consistent b/src/makefile.self_consistent new file mode 100644 index 0000000..9f1b2e4 --- /dev/null +++ b/src/makefile.self_consistent @@ -0,0 +1,47 @@ +IDIR =../include +CC=mpic++ +CFLAGS=-I$(IDIR) +CFLAGS +=-Wall # Turn on all warning notifications +CFLAGS +=-std=c++0x # Using lastest C++ standards +LDFLAGS=-lm # Link the math library +LDFLAGS +=-larmadillo # Link the armadillo linear algebra library + +ODIR=obj +LDIR =../lib + +_DEPS = \ +Graphene.h \ +MoS2.h \ +Material.h \ +Parameters.h \ +CentralRegionEdgeContact.h \ +Lead.h \ +DeviceEdgeContact.h \ +FixedChargeProfile.h \ +ChargeProfile.h \ +PotentialProfile.h \ +OneDimRange.h \ +EnergyRange.h \ +ChargeSolver.h \ +PoissonSolver.h \ +SelfConsistentSolver.h \ +TransportSolver.h \ +Output.h \ +Utils.h + +DEPS = $(patsubst %,$(IDIR)/%,$(_DEPS)) + +_OBJ = $(_DEPS:.h=.o) +_OBJ += self_consistent.o + +OBJ = $(patsubst %,$(ODIR)/%,$(_OBJ)) + +$(ODIR)/%.o: %.cpp $(DEPS) + $(CC) -c -o $@ $< $(CFLAGS) + +self_consistent: $(OBJ) + $(CC) -o $@ $^ $(CFLAGS) $(LDFLAGS) + +.PHONY clean: + rm -f $(ODIR)/*.o *~ core $(INCDIR)/*~ + diff --git a/src/makefile.transport b/src/makefile.transport new file mode 100644 index 0000000..444d524 --- /dev/null +++ b/src/makefile.transport @@ -0,0 +1,52 @@ +IDIR =../include +ODIR=obj +#LDIR =../lib + +CC=mpic++ + +CFLAGS=-I$(IDIR) +#CFLAGS +=-I$(LDIR) +CFLAGS +=-Wall# Turn on all warning notifications +CFLAGS +=-std=c++0x # Using lastest C++ standards +LDFLAGS=-lm# Link the math library +LDFLAGS +=-larmadillo # Link the armadillo linear algebra library + + +_DEPS = \ +Graphene.h \ +MoS2.h \ +Material.h \ +Parameters.h \ +CentralRegionEdgeContact.h \ +Lead.h \ +DeviceEdgeContact.h \ +FixedChargeProfile.h \ +ChargeProfile.h \ +PotentialProfile.h \ +OneDimRange.h \ +EnergyRange.h \ +ChargeSolver.h \ +PoissonSolver.h \ +SelfConsistentSolver.h \ +TransportSolver.h \ +Output.h \ +Utils.h + +DEPS = $(patsubst %,$(IDIR)/%,$(_DEPS)) + +_OBJ = $(_DEPS:.h=.o) +_OBJ += transport.o + +OBJ = $(patsubst %,$(ODIR)/%,$(_OBJ)) + +$(ODIR)/%.o: %.cpp $(DEPS) + $(CC) -c -o $@ $< $(CFLAGS) + +transport: $(OBJ) + $(CC) -o $@ $^ $(CFLAGS) $(LDFLAGS) + +.PHONY: clean + +clean: + rm -f $(ODIR)/*.o *~ core $(INCDIR)/*~ + diff --git a/src/self_consistent.cpp b/src/self_consistent.cpp new file mode 100644 index 0000000..2b84bf9 --- /dev/null +++ b/src/self_consistent.cpp @@ -0,0 +1,153 @@ +// Swan: Self-consistent Wannier-function-based quantum transport solver +// Copyright (C) 2018 The University of Chicago +// +// This package is a free software. +// It is distributed under the xxx. +// The license text is found in the subfolder 'license' in the top folder. +// To request an official license document please write to the following address: +// 929 E 57th St, Chicago IL 60637, USA +// +// @author Wushi Dong +// +// self_consistent.cpp +// +// Purpose: Main function implementing the self-consistent simulation to obtain +// converged charge and electrostatic potential profile. + +#include +#include "mpi.h" + +#include "Parameters.h" +#include "DeviceEdgeContact.h" +#include "SelfConsistentSolver.h" + + +int main(int argc, char * argv[]) +{ + + // Set up MPI environment + int rank, nprocs; + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +// MPI_Comm cart_comm; + + // timers + double startingTime = 0.; + double finishingTime = 0.; + + + // Print header + if(rank == 0) + { + // Prints Logo + std::cout << std::endl; + std::cout << std::endl; + std::cout << std::endl; + std::cout << "#####################################################" << std::endl; + std::cout << "## ##" << std::endl; + std::cout << "## Swan ##" << std::endl; + std::cout << "## Self-consistent simulaiton ##" << std::endl; + std::cout << "## by Wushi Dong ##" << std::endl; + std::cout << "## ##" << std::endl; + std::cout << "#####################################################" << std::endl; + std::cout << std::endl; + std::cout << std::endl; + + // Date and time + time_t t = std::time(0); // get time now + tm* now = std::localtime(&t); + std::cout << (now->tm_year + 1900) << '-' + << (now->tm_mon + 1) << '-' + << now->tm_mday << ' ' + << now->tm_hour << ':' + << now->tm_min << ':' + << now->tm_sec + << "\n"; + std::cout << std::endl; + } + + + // Print MPI environment information + if(rank == 0) + std::cout << "Number of running processors: " << nprocs << std::endl; + + + // Get input parameters: create parameters with default values, parse input file, and print parameters + if(rank == 0) + std::cout << std::endl << "Parsing parameters ..." << std::endl << std::endl; + Parameters parameters; + parameters.ParseInputFile(); + if(rank == 0) + parameters.Print(); + + + // Create materials + if(rank == 0) + { + std::cout << "Creating materials ..." << std::endl << std::endl; + } + + // Graphene + if(rank == 0) + std::cout << std::endl << "Graphene ..." << std::endl; + const Graphene graphene(parameters); + + // MoS2 + if(rank == 0) + std::cout << std::endl << "MoS2 ..." << std::endl; + const MoS2 mos2(rank, parameters, graphene); + + + // Set up the edge contact device + if(rank == 0) + { + std::cout << std::endl << "Creating the edge contact device from materials ..." << std::endl << std::endl; + } + const DeviceEdgeContact deviceEdgeContact(parameters, graphene, mos2); + + + // Set up the self-consistent solver for the edge contact device + if(rank == 0) + { + std::cout << std::endl << "Setting up the self-consistent solver ..." << std::endl << std::endl; + } + SelfConsistentSolver selfConsistentSolver(rank, nprocs, parameters, deviceEdgeContact); + + + // Run the self-consistent transport simulation + // Record starting time + MPI_Barrier(MPI_COMM_WORLD); + if(rank == 0) + { + startingTime = MPI_Wtime(); + } + + // Run + if(rank == 0) + std::cout << std::endl << "Running the self-consistent simulations ..." << std::endl << std::endl; + selfConsistentSolver.Run(); + + // Record finishing time + MPI_Barrier(MPI_COMM_WORLD); + if(rank == 0) + { + finishingTime = MPI_Wtime(); + std::cout << std::endl; + std::cout << "Running time: " << ((int)(finishingTime - startingTime)) / 60 << " min " << ((int)(finishingTime - startingTime + 0.5)) % 60 << " sec" << std::endl << std::endl; + } + + if(rank == 0) + std::cout << "Completed!" << std::endl << std::endl; + + + // Write results to file + + + // Clean up + + MPI_Finalize(); + + return 0; +} + diff --git a/src/transport.cpp b/src/transport.cpp new file mode 100644 index 0000000..3174a5e --- /dev/null +++ b/src/transport.cpp @@ -0,0 +1,155 @@ +// Swan: Self-consistent Wannier-function-based quantum transport solver +// Copyright (C) 2018 The University of Chicago +// +// This package is a free software. +// It is distributed under the xxx. +// The license text is found in the subfolder 'license' in the top folder. +// To request an official license document please write to the following address: +// 929 E 57th St, Chicago IL 60637, USA +// +// @author Wushi Dong +// +// transport.cpp +// +// Purpose: Main function computing the transmission spectrum and Local Density +// of States (LDOS) given the converged electrostatic potential profile from the +// self-consistent simualtion. + +#include +#include "mpi.h" + +#include "Parameters.h" +#include "DeviceEdgeContact.h" +#include "TransportSolver.h" + + +int main(int argc, char * argv[]) +{ + + // Set up MPI environment + int rank, nprocs; + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +// MPI_Comm cart_comm; + + // timers + double startingTime = 0.; + double finishingTime = 0.; + + + // Print header + if(rank == 0) + { + // Prints Logo + std::cout << endl; + std::cout << endl; + std::cout << endl; + std::cout << "#####################################################" << endl; + std::cout << "## ##" << endl; + std::cout << "## Swan ##" << endl; + std::cout << "## (Calculate transmission and LDOS) ##" << endl; + std::cout << "## by Wushi Dong ##" << endl; + std::cout << "## ##" << endl; + std::cout << "#####################################################" << endl; + std::cout << endl; + std::cout << endl; + + // Date and time + time_t t = std::time(0); // get time now + tm* now = std::localtime(&t); + std::cout << (now->tm_year + 1900) << '-' + << (now->tm_mon + 1) << '-' + << now->tm_mday << ' ' + << now->tm_hour << ':' + << now->tm_min << ':' + << now->tm_sec + << "\n"; + std::cout << endl; + } + + + // Print MPI environment information + if(rank == 0) + std::cout << "Number of running processors: " << nprocs << endl; + + + // Get input parameters: create parameters with default values, parse input file, and print parameters + if(rank == 0) + std::cout << endl << "Parsing parameters ..." << endl << endl; + Parameters parameters; + parameters.ParseInputFile(); + if(rank == 0) + parameters.Print(); + + + // Create materials + if(rank == 0) + { + std::cout << endl << "Creating materials ..." << endl; + } + + // Graphene + if(rank == 0) + { + std::cout << "Graphene ..." << endl; + } + const Graphene graphene(parameters); + + // MoS2 + if(rank == 0) + { + std::cout << "MoS2 ..." << endl; + } + const MoS2 mos2(rank, parameters, graphene); + + + // Set up the edge contact device + if(rank == 0) + { + std::cout << endl << "Using created materials to make the edge contact device ..." << endl; + } + const DeviceEdgeContact deviceEdgeContact(parameters, graphene, mos2); + + + // Set up the transport solver for the edge contact device + if(rank == 0) + { + std::cout << endl << "Setting up the transport solver ..." << endl; + } + TransportSolver transportSolver(rank, nprocs, parameters, deviceEdgeContact); + + + // Run the transport calculation + // Record starting time + MPI_Barrier(MPI_COMM_WORLD); + if(rank == 0) + { + startingTime = MPI_Wtime(); + } + + // Run + if(rank == 0) + std::cout << endl << "Running the transport calculations ..." << endl << endl; + transportSolver.Run(); + + // Record finishing time + MPI_Barrier(MPI_COMM_WORLD); + if(rank == 0) + { + finishingTime = MPI_Wtime(); + std::cout << endl; + std::cout << "Running time: " << ((int)(finishingTime - startingTime)) / 60 << " min " << ((int)(finishingTime - startingTime + 0.5)) % 60 << " sec" << endl << endl; + } + + if(rank == 0) + std::cout << "Completed!" << endl << endl; + + + // Clean up + + MPI_Finalize(); + + return 0; +} +