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zN29XSCJR%kQJiWUMLw8_ok6ZHohg7GttY^=70i%4RyrNou6TYF9rRJO3q>T;_ICitation of phono3py -
  • “First-principles Phonon Calculations with Phonopy and Phono3py”,

    -

    Atsushi Togo, J. Phys. Soc. Jpn., 92, 012001-1-21 (2023)

    -

    https://doi.org/10.7566/JPSJ.92.012001 (Open access)

    -
    @article{phonopy-phono3py-JPSJ,
    -  author  = {Togo ,Atsushi},
    -  title   = {First-principles Phonon Calculations with Phonopy and Phono3py},
    -  journal = {J. Phys. Soc. Jpn.},
    -  volume  = {92},
    -  number  = {1},
    -  pages   = {012001},
    +
  • “Implementation strategies in phonopy and phono3py”,

    +

    Atsushi Togo, Laurent Chaput, Terumasa Tadano, and Isao Tanaka, J. Phys. Condens. Matter 35, 353001-1-22 (2023)

    +

    https://dx.doi.org/10.1088/1361-648X/acd831 (Open access)

    +
    @article{phonopy-phono3py-JPCM,
    +  author  = {Togo, Atsushi and Chaput, Laurent and Tadano, Terumasa and Tanaka, Isao},
    +  title   = {Implementation strategies in phonopy and phono3py},
    +  journal = {J. Phys. Condens. Matter},
    +  volume  = {35},
    +  number  = {35},
    +  pages   = {353001},
       year    = {2023},
    -  doi     = {10.7566/JPSJ.92.012001}
    +  doi     = {10.1088/1361-648X/acd831}
     }
     
    @@ -392,7 +392,7 @@

    Citation of solution of the Wigner transport equation (
  • “Unified theory of thermal transport in crystals and glasses” -Michele Simoncelli, Nicola Marzari, and Francesco Mauri, Nat. Phys., 15, 809 (2019)

    +Michele Simoncelli, Nicola Marzari, and Francesco Mauri, Nat. Phys., 15, 809 (2019)

    @article{NatPhys.15.809,
       title={Unified theory of thermal transport in crystals and glasses},
       author={Simoncelli, Michele and Marzari, Nicola and Mauri, Francesco},
    @@ -408,10 +408,8 @@ 

    Citation of solution of the Wigner transport equation ( -
  • “Wigner formulation of thermal transport in solids” -Michele Simoncelli, Nicola Marzari, and Francesco Mauri, Physical Review X 12, 041011 (2022)

    +
  • “Wigner formulation of thermal transport in solids” +Michele Simoncelli, Nicola Marzari, and Francesco Mauri, Physical Review X 12, 041011 (2022)

    @article{PhysRevX.12.041011,
       title = {Wigner Formulation of Thermal Transport in Solids},
       author = {Simoncelli, Michele and Marzari, Nicola and Mauri, Francesco},
    diff --git a/searchindex.js b/searchindex.js
    index 7f1971a2..2629f78e 100644
    --- a/searchindex.js
    +++ b/searchindex.js
    @@ -1 +1 @@
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(command option only)": [[4, "cf2-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "Supercell, primitive cell, masses, magnetic moments": [[4, "supercell-primitive-cell-masses-magnetic-moments"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--mass (MASS)": [[4, "mass-mass"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "Displacement creation": [[4, "displacement-creation"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "--amplitude (DISPLACEMENT_DISTANCE)": [[4, "amplitude-displacement-distance"]], "Force constants": [[4, "force-constants"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--sym-fc (FC_SYMMETRY = .TRUE.)": [[4, "sym-fc-fc-symmetry-true"]], "--cutoff-fc3 or --cutoff-fc3-distance (CUTOFF_FC3_DISTANCE)": [[4, "cutoff-fc3-or-cutoff-fc3-distance-cutoff-fc3-distance"]], "--cutoff-pair or --cutoff-pair-distance (CUTOFF_PAIR_DISTANCE)": [[4, "cutoff-pair-or-cutoff-pair-distance-cutoff-pair-distance"]], "--alm": [[4, "alm"]], "Reciprocal space sampling mesh and grid points, and band indices": [[4, "reciprocal-space-sampling-mesh-and-grid-points-and-band-indices"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "Methods to solve phonon Boltzmann equation and Wigner formulation": [[4, "methods-to-solve-phonon-boltzmann-equation-and-wigner-formulation"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--wigner": [[4, "wigner"]], "Scattering": [[4, "scattering"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "Temperature": [[4, "temperature"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "Non-analytical term correction": [[4, "non-analytical-term-correction"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "Imaginary and real parts of self energy": [[4, "imaginary-and-real-parts-of-self-energy"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "Spectral function": [[4, "spectral-function"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "Joint density of states (JDOS) and weighted-JDOS": [[4, "joint-density-of-states-jdos-and-weighted-jdos"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "Sampling frequency for distribution functions": [[4, "sampling-frequency-for-distribution-functions"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "Mode-Gruneisen parameter from 3rd order force constants": [[4, "mode-gruneisen-parameter-from-3rd-order-force-constants"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "File I/O": [[4, "file-i-o"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-gamma-true"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--write-gamma-detail (WRITE_GAMMA_DETAIL = .TRUE.)": [[4, "write-gamma-detail-write-gamma-detail-true"]], "--write-phonon (WRITE_PHONON = .TRUE.)": [[4, "write-phonon-write-phonon-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "-i (command option only)": [[4, "i-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "CRYSTAL & phono3py calculation": [[5, "crystal-phono3py-calculation"]], "Workflow": [[5, "workflow"], [17, "workflow"], [20, "workflow"], [21, "workflow"], [23, "workflow"]], "Force constants calculation with cutoff pair-distance": [[6, "force-constants-calculation-with-cutoff-pair-distance"]], "What is cutff pair-distance in phono3py?": [[6, "what-is-cutff-pair-distance-in-phono3py"]], "Usage": [[6, "usage"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Supercell files": [[6, "supercell-files"]], "Special phono3py_disp.yaml": [[6, "special-phono3py-disp-yaml"]], "Making FORCES_FC3": [[6, "making-forces-fc3"]], "Running phonon-phonon interaction calculation": [[6, "running-phonon-phonon-interaction-calculation"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Tests": [[6, "tests"]], "Si-PBE": [[6, "si-pbe"]], "AlN-LDA": [[6, "aln-lda"]], "Direct solution of linearized phonon Boltzmann equation": [[7, "direct-solution-of-linearized-phonon-boltzmann-equation"]], "How to use": [[7, "how-to-use"], [22, "how-to-use"]], "Memory usage": [[7, "memory-usage"]], "Work load distribution": [[7, "work-load-distribution"]], "Distribution of collision matrix": [[7, "distribution-of-collision-matrix"]], "Distribution of phonon-phonon interaction strengths": [[7, "distribution-of-phonon-phonon-interaction-strengths"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Diagonalization solver interfaces": [[7, "diagonalization-solver-interfaces"]], "OpenBLAS or MKL linked scipy and numpy": [[7, "openblas-or-mkl-linked-scipy-and-numpy"]], "OpenBLAS or MKL via LAPACKE": [[7, "openblas-or-mkl-via-lapacke"]], "Solver choice for diagonalization": [[7, "solver-choice-for-diagonalization"]], "Examples": [[8, "examples"]], "External tools": [[9, "external-tools"]], "Phono3py-Power-Tools": [[9, "phono3py-power-tools"]], "Kinetic Collective Model": [[9, "kinetic-collective-model"]], "How to read the results stored in hdf5 files": [[10, "how-to-read-the-results-stored-in-hdf5-files"]], "How to use HDF5 python library": [[10, "how-to-use-hdf5-python-library"]], "Details of kappa-*.hdf5 file": [[10, "details-of-kappa-hdf5-file"]], "mesh": [[10, "mesh"]], "frequency": [[10, "frequency"]], "gamma": [[10, "gamma"]], "gamma_isotope": [[10, "gamma-isotope"]], "group_velocity": [[10, "group-velocity"]], "heat_capacity": [[10, "heat-capacity"]], "kappa": [[10, "kappa"]], "mode-kappa": [[10, "mode-kappa"]], "gv_by_gv": [[10, "gv-by-gv"]], "q-point": [[10, "q-point"]], "temperature": [[10, "temperature"]], "weight": [[10, "weight"]], "ave_pp": [[10, "ave-pp"]], "kappa_unit_conversion": [[10, "kappa-unit-conversion"]], "How to know grid point index number corresponding to grid address": [[10, "how-to-know-grid-point-index-number-corresponding-to-grid-address"]], "Welcome to phono3py": [[11, "welcome-to-phono3py"]], "Documentation": [[11, "documentation"]], "Mailing list": [[11, "mailing-list"]], "License": [[11, "license"]], "Contact": [[11, "contact"]], "Input / Output files": [[12, "input-output-files"]], "Intermediate text files": [[12, "intermediate-text-files"]], "phono3py_disp.yaml": [[12, "phono3py-disp-yaml"]], "FORCES_FC3": [[12, "forces-fc3"]], "FORCES_FC2": [[12, "forces-fc2"]], "HDF5 files": [[12, "hdf5-files"]], "kappa-*.hdf5": [[12, "kappa-hdf5"]], "fc3.hdf5": [[12, "fc3-hdf5"]], "fc2.hdf5": [[12, "fc2-hdf5"]], "gamma-*.hdf5": [[12, "gamma-hdf5"]], 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single-thread BLAS)": [[13, "netlib-lapacke-provided-by-ubuntu-package-manager-with-single-thread-blas"]], "Compiling Netlib LAPACKE": [[13, "compiling-netlib-lapacke"]], "Multithreading and its controlling by C macro": [[13, "multithreading-and-its-controlling-by-c-macro"]], "OpenMP library of gcc": [[13, "openmp-library-of-gcc"]], "Trouble shooting": [[13, "trouble-shooting"]], "Interfaces to calculators": [[14, "interfaces-to-calculators"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Physical unit": [[14, "physical-unit"]], "Default unit cell file name": [[14, "default-unit-cell-file-name"]], "Default displacement distance created": [[14, "default-displacement-distance-created"]], "Phono3py API": [[15, "phono3py-api"]], "Crystal structure": [[15, "crystal-structure"]], "Phono3py class": [[15, "phono3py-class"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Supercell force calculation": [[15, 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"Force constants": [[4, "force-constants"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--sym-fc (FC_SYMMETRY = .TRUE.)": [[4, "sym-fc-fc-symmetry-true"]], "--cutoff-fc3 or --cutoff-fc3-distance (CUTOFF_FC3_DISTANCE)": [[4, "cutoff-fc3-or-cutoff-fc3-distance-cutoff-fc3-distance"]], "--cutoff-pair or --cutoff-pair-distance (CUTOFF_PAIR_DISTANCE)": [[4, "cutoff-pair-or-cutoff-pair-distance-cutoff-pair-distance"]], "--alm": [[4, "alm"]], "Reciprocal space sampling mesh and grid points, and band indices": [[4, "reciprocal-space-sampling-mesh-and-grid-points-and-band-indices"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "Methods to solve phonon Boltzmann equation and Wigner formulation": [[4, "methods-to-solve-phonon-boltzmann-equation-and-wigner-formulation"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--wigner": [[4, "wigner"]], "Scattering": [[4, "scattering"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "Temperature": [[4, "temperature"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "Non-analytical term correction": [[4, "non-analytical-term-correction"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "Imaginary and real parts of self energy": [[4, "imaginary-and-real-parts-of-self-energy"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "Spectral function": [[4, "spectral-function"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "Joint density of states (JDOS) and weighted-JDOS": [[4, "joint-density-of-states-jdos-and-weighted-jdos"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "Sampling frequency for distribution functions": [[4, "sampling-frequency-for-distribution-functions"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "Mode-Gruneisen parameter from 3rd order force constants": [[4, "mode-gruneisen-parameter-from-3rd-order-force-constants"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "File I/O": [[4, "file-i-o"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-gamma-true"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--write-gamma-detail (WRITE_GAMMA_DETAIL = .TRUE.)": [[4, "write-gamma-detail-write-gamma-detail-true"]], "--write-phonon (WRITE_PHONON = .TRUE.)": [[4, "write-phonon-write-phonon-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "-i (command option only)": [[4, "i-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "CRYSTAL & phono3py calculation": [[5, "crystal-phono3py-calculation"]], "Workflow": [[5, "workflow"], [17, "workflow"], [20, "workflow"], [21, "workflow"], [23, "workflow"]], "Force constants calculation with cutoff pair-distance": [[6, "force-constants-calculation-with-cutoff-pair-distance"]], "What is cutff pair-distance in phono3py?": [[6, "what-is-cutff-pair-distance-in-phono3py"]], "Usage": [[6, "usage"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Supercell files": [[6, "supercell-files"]], "Special phono3py_disp.yaml": [[6, "special-phono3py-disp-yaml"]], "Making FORCES_FC3": [[6, "making-forces-fc3"]], "Running phonon-phonon interaction calculation": [[6, "running-phonon-phonon-interaction-calculation"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Tests": [[6, "tests"]], "Si-PBE": [[6, "si-pbe"]], "AlN-LDA": [[6, "aln-lda"]], "Direct solution of linearized phonon Boltzmann equation": [[7, "direct-solution-of-linearized-phonon-boltzmann-equation"]], "How to use": [[7, "how-to-use"], [22, "how-to-use"]], "Memory usage": [[7, "memory-usage"]], "Work load distribution": [[7, "work-load-distribution"]], "Distribution of collision matrix": [[7, "distribution-of-collision-matrix"]], "Distribution of phonon-phonon interaction strengths": [[7, "distribution-of-phonon-phonon-interaction-strengths"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Diagonalization solver interfaces": [[7, "diagonalization-solver-interfaces"]], "OpenBLAS or MKL linked scipy and numpy": [[7, "openblas-or-mkl-linked-scipy-and-numpy"]], "OpenBLAS or MKL via LAPACKE": [[7, "openblas-or-mkl-via-lapacke"]], "Solver choice for diagonalization": [[7, "solver-choice-for-diagonalization"]], "Examples": [[8, "examples"]], "External tools": [[9, "external-tools"]], "Phono3py-Power-Tools": [[9, "phono3py-power-tools"]], "Kinetic Collective Model": [[9, "kinetic-collective-model"]], "How to read the results stored in hdf5 files": [[10, "how-to-read-the-results-stored-in-hdf5-files"]], "How to use HDF5 python library": [[10, "how-to-use-hdf5-python-library"]], "Details of kappa-*.hdf5 file": [[10, "details-of-kappa-hdf5-file"]], "mesh": [[10, "mesh"]], "frequency": [[10, "frequency"]], "gamma": [[10, "gamma"]], "gamma_isotope": [[10, "gamma-isotope"]], "group_velocity": [[10, "group-velocity"]], "heat_capacity": [[10, "heat-capacity"]], "kappa": [[10, "kappa"]], "mode-kappa": [[10, "mode-kappa"]], "gv_by_gv": [[10, "gv-by-gv"]], "q-point": [[10, "q-point"]], "temperature": [[10, "temperature"]], "weight": [[10, "weight"]], "ave_pp": [[10, "ave-pp"]], "kappa_unit_conversion": [[10, "kappa-unit-conversion"]], "How to know grid point index number corresponding to grid address": [[10, "how-to-know-grid-point-index-number-corresponding-to-grid-address"]], "Welcome to phono3py": [[11, "welcome-to-phono3py"]], "Documentation": [[11, "documentation"]], "Mailing list": [[11, "mailing-list"]], "License": [[11, "license"]], "Contact": [[11, "contact"]], "Input / Output files": [[12, "input-output-files"]], "Intermediate text files": [[12, "intermediate-text-files"]], "phono3py_disp.yaml": [[12, "phono3py-disp-yaml"]], "FORCES_FC3": [[12, "forces-fc3"]], "FORCES_FC2": [[12, "forces-fc2"]], "HDF5 files": [[12, "hdf5-files"]], "kappa-*.hdf5": [[12, "kappa-hdf5"]], "fc3.hdf5": [[12, "fc3-hdf5"]], "fc2.hdf5": [[12, "fc2-hdf5"]], "gamma-*.hdf5": [[12, "gamma-hdf5"]], "gamma_detail-*.hdf5": [[12, "gamma-detail-hdf5"]], "Simple text file": [[12, "simple-text-file"]], "gammas-*.dat": [[12, "gammas-dat"]], "jdos-*.dat": [[12, "jdos-dat"]], "linewidth-*.dat": [[12, "linewidth-dat"]], "Installation": [[13, "installation"]], "Installation using conda": [[13, "installation-using-conda"]], "Installation from source code": [[13, "installation-from-source-code"]], "Build with automatic search of library configurations by cmake": [[13, "build-with-automatic-search-of-library-configurations-by-cmake"]], "Build with custom library configurations by site.cfg file": [[13, "build-with-custom-library-configurations-by-site-cfg-file"]], "Installation instruction of latest development version of phono3py": [[13, "installation-instruction-of-latest-development-version-of-phono3py"]], "Installation of LAPACKE": [[13, "installation-of-lapacke"]], "OpenBLAS provided by conda": [[13, "openblas-provided-by-conda"]], "Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)": [[13, "netlib-lapacke-provided-by-ubuntu-package-manager-with-single-thread-blas"]], "Compiling Netlib LAPACKE": [[13, "compiling-netlib-lapacke"]], "Multithreading and its controlling by C macro": [[13, "multithreading-and-its-controlling-by-c-macro"]], "OpenMP library of gcc": [[13, "openmp-library-of-gcc"]], "Trouble shooting": [[13, "trouble-shooting"]], "Interfaces to calculators": [[14, "interfaces-to-calculators"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Physical unit": [[14, "physical-unit"]], "Default unit cell file name": [[14, "default-unit-cell-file-name"]], "Default displacement distance created": [[14, "default-displacement-distance-created"]], "Phono3py API": [[15, "phono3py-api"]], "Crystal structure": [[15, "crystal-structure"]], "Phono3py class": [[15, "phono3py-class"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Supercell force calculation": [[15, "supercell-force-calculation"]], "Force constants calculation": [[15, "force-constants-calculation"]], "Non-analytical term correction parameters": [[15, "non-analytical-term-correction-parameters"]], "Regular grid for q-point sampling": [[15, "regular-grid-for-q-point-sampling"]], "Three integer values": [[15, "three-integer-values"]], "One value": [[15, "one-value"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "Phonon-phonon interaction calculation": [[15, "phonon-phonon-interaction-calculation"]], "Lattice thermal conductivity calculation": [[15, "lattice-thermal-conductivity-calculation"]], "Use of different supercell dimensions for 2nd and 3rd order FCs": [[15, "use-of-different-supercell-dimensions-for-2nd-and-3rd-order-fcs"]], "phono3py.load": [[15, "phono3py-load"]], "phono3py-load command": [[16, "phono3py-load-command"]], "Quantum ESPRESSO (pw) & phono3py calculation": [[17, "quantum-espresso-pw-phono3py-calculation"]], "References": [[18, "references"]], "Reviews": [[18, "reviews"]], "Averaged phonon-phonon interaction strength": [[18, "averaged-phonon-phonon-interaction-strength"]], "Cutoff-pair displacements": [[18, "cutoff-pair-displacements"]], "Self-energy, spectral function, joint-density of states": [[18, "self-energy-spectral-function-joint-density-of-states"]], "Tips": [[19, "tips"]], "Brillouin zone summation": [[19, "brillouin-zone-summation"]], "Importance of numerical quality of force constants": [[19, "importance-of-numerical-quality-of-force-constants"]], "A practical way to check lattice thermal conductivity result": [[19, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "Displacement distance of atoms": [[19, "displacement-distance-of-atoms"]], "File format compatibility with phonopy": [[19, "file-format-compatibility-with-phonopy"]], "TURBOMOLE & phono3py calculation": [[20, "turbomole-phono3py-calculation"]], "VASP & phono3py calculation": [[21, "vasp-phono3py-calculation"]], "Solution of the Wigner transport equation": [[22, "solution-of-the-wigner-transport-equation"]], "Solution of the WTE, scattering in the RTA approximation": [[22, "solution-of-the-wte-scattering-in-the-rta-approximation"]], "Solution of the WTE, exact treatment of scattering": [[22, "solution-of-the-wte-exact-treatment-of-scattering"]], "Computational cost": [[22, "computational-cost"]], "Workload distribution": [[24, "workload-distribution"]], "How to do it": [[24, "how-to-do-it"]], "A convenient script": [[24, "a-convenient-script"]]}, "indexentries": {}})
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