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a/_sources/command-options.md +++ b/_sources/command-options.md @@ -86,8 +86,7 @@ These options have no respective configuration file tags. This is used to create `FORCES_FC3` from `phono3py_disp.yaml` and force calculator outputs containing forces in supercells. `phono3py_disp.yaml` has to -be located at the current directory. Calculator interface has to be specified -except for VASP (default) case. +be located at the current directory. ```bash % phono3py --cf3 disp-{00001..00755}/vasprun.xml @@ -97,14 +96,26 @@ except for VASP (default) case. % phono3py --cf3 supercell_out/disp-{00001..00111}/Si.out ``` +````{note} +The calculator interface should be stored in `phono3py_disp.yaml`, so it is not +needed to set it manually. Command-line-options like `--qe` will be ignored. If +the calculator interface is missing from `phono3py_disp.yaml` but needed, please +update the `phono3py` section in the file as follows: + +```yaml +phono3py: + calculator: qe +``` +```` + (cf3_file_option)= ### `--cf3-file` (command option only) This is used to create `FORCES_FC3` from a text file containing a list of calculator output file names. `phono3py_disp.yaml` has to be located at the -current directory. Calculator interface has to be specified except for VASP -(default) case. +current directory. The calculator interface is unnecessary to specify, see the +note at {ref}`--cf3 `. ```bash % phono3py --cf3-file file_list.dat @@ -130,8 +141,9 @@ together with `--cutoff-pair` option. This is used to create `FORCES_FC2` similarly to `--cf3` option. `phono3py_disp.yaml` has to be located at the current directory. This is -optional. Calculator interface has to be specified except for VASP (default) -case. `FORCES_FC2` is necessary to run with `--dim-fc2` option. +optional. `FORCES_FC2` is necessary to run with `--dim-fc2` option. The +calculator interface is unnecessary to specify, see the note at {ref}`--cf3 +`. ```bash % phono3py --cf2 disp_fc2-{00001..00002}/vasprun.xml @@ -142,8 +154,8 @@ case. `FORCES_FC2` is necessary to run with `--dim-fc2` option. ### `--cfz` (command option only) This is used to create `FORCES_FC3` and `FORCES_FC2` subtracting residual forces -combined with `--cf3` and `--cf2`, respectively. Calculator interface has to be -specified except for VASP (default) case. +combined with `--cf3` and `--cf2`, respectively. The calculator interface is +unnecessary to specify, see the note at {ref}`--cf3 `. In the following example, it is supposed that `disp3-00000/vasprun.xml` and `disp2-00000/vasprun.xml` contain the forces of the perfect supercells. In ideal @@ -204,7 +216,6 @@ When using with `--cf2`, `--cf3` has to be specified simultaneously as below, % phono3py --cf3 disp-{00001..00755}/vasprun.xml --cf2 disp_fc2-{00001..00002}/vasprun.xml --sp ``` - ## Supercell, primitive cell, masses, magnetic moments (dim_option)= @@ -299,6 +310,7 @@ web page](https://phonopy.github.io/phonopy/setting-tags.html#magmom). ## Displacement creation (create_displacements_option)= + ### `-d` (`CREATE_DISPLACEMENTS = .TRUE.`) **`phono3py-load` doesn't have this option.** @@ -317,6 +329,7 @@ information about primitive cell (`primitive_matrix` key) in ``` (random_displacements_option)= + ### `--rd` (`RANDOM_DISPLACEMENTS`), `--rd-fc2` (`RANDOM_DISPLACEMENTS_FC2`) and `--random-seed` (`RANDOM_SEED`) **`phono3py-load` doesn't have this option.** @@ -336,6 +349,7 @@ and/or `--rd-fc2`, ``` (amplitude_option)= + ### `--amplitude` (`DISPLACEMENT_DISTANCE`) **`phono3py-load` doesn't have this option.** @@ -348,6 +362,7 @@ The default value depends on calculator. See {ref}`default_displacement_distance_for_calculator`. (fc_calculator_option)= + ### `--fc-calc`, `--fc-calculator` (`FC_CALCULATOR`) Choice of force constants calculator. @@ -357,14 +372,17 @@ Choice of force constants calculator. ``` To use different force constants calculators for fc2 and fc3 + ```bash % phono3py-load --fc-calc "symfc|" ... ``` + Those for fc2 and fc3 are seprated by `|` such as `symfc|` . Blank means to employ the finite difference method for systematic displacements generated by the option `-d`. (fc_calculator_options_option)= + ### `--fc-calc-opt`, `--fc-calculator-options` (`FC_CALCULATOR_OPTIONS`) Special options for force constants calculators. @@ -608,9 +626,9 @@ $$ \bigl|\Phi_{-\lambda\lambda'\lambda''}\bigl|^2 \left\{(n_{\lambda'}+ n_{\lambda''}+1) \delta(\omega-\omega_{\lambda'}-\omega_{\lambda''}) \right. - + (n_{\lambda'}-n_{\lambda''}) + * (n_{\lambda'}-n_{\lambda''}) \left[\delta(\omega+\omega_{\lambda'}-\omega_{\lambda''}) -+ \left. \delta(\omega-\omega_{\lambda'}+\omega_{\lambda''}) +* \left. \delta(\omega-\omega_{\lambda'}+\omega_{\lambda''}) \right]\right\}. $$ @@ -840,7 +858,7 @@ $$ \bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 (n_{\lambda_1}-n_{\lambda_2}) \left[\delta(\omega+\omega_{\lambda_1}-\omega_{\lambda_2}) - + \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2}) + * \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2}) \right] \end{align*} $$ @@ -854,7 +872,7 @@ $$ \bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 (n_{\lambda_1}+ n_{\lambda_2}+1) \left[ \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2}) - + \delta(\omega + \omega_{\lambda_1} + \omega_{\lambda_2}) \right] + * \delta(\omega + \omega_{\lambda_1} + \omega_{\lambda_2}) \right] \end{align*}, $$ @@ -922,11 +940,11 @@ $$ \bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 & \left\{(n_{\lambda_1}+ n_{\lambda_2}+1) \left[ \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2}) - + \delta(\omega+\omega_{\lambda_1}+\omega_{\lambda_2}) \right] \right. + * \delta(\omega+\omega_{\lambda_1}+\omega_{\lambda_2}) \right] \right. \\ & + (n_{\lambda_1}-n_{\lambda_2}) \left[\delta(\omega+\omega_{\lambda_1}-\omega_{\lambda_2}) - + \left. \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2}) + * \left. \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2}) \right]\right\}, \end{align*} $$ @@ -941,14 +959,14 @@ $$ \left\{ \left[ \frac{(n_{\lambda_1}+ n_{\lambda_2}+1)}{ (\omega-\omega_{\lambda_1}-\omega_{\lambda_2})_\mathrm{p}} - + \frac{(n_{\lambda_1}+ n_{\lambda_2}+1)}{ + * \frac{(n_{\lambda_1}+ n_{\lambda_2}+1)}{ (\omega+\omega_{\lambda_1}+\omega_{\lambda_2})_\mathrm{p}} \right] \right. \\ & + \left[ \frac{(n_{\lambda_1}-n_{\lambda_2})}{(\omega + \omega_{\lambda_1} - \omega_{\lambda_2})_\mathrm{p}} - + \left. \frac{(n_{\lambda_1}-n_{\lambda_2})}{(\omega - + * \left. \frac{(n_{\lambda_1}-n_{\lambda_2})}{(\omega - \omega_{\lambda_1} + \omega_{\lambda_2})_\mathrm{p}} \right]\right\}, \end{align*} @@ -1012,7 +1030,7 @@ A_\lambda(\omega) = \frac{1}{\pi} \frac{4\Omega^2_\lambda \Gamma_\lambda(\omega)} {\left[\omega^2 - \Omega^2_\lambda - 2\Omega_\lambda \Delta_\lambda(\omega) \right]^2 - + \left[ 2\Omega_\lambda + * \left[ 2\Omega_\lambda \Gamma_\lambda(\omega) \right]^2}, $$ @@ -1348,12 +1366,12 @@ Using this option, output file names are slightly modified. For example, with This rule is applied to -+ `fc3.hdf5` -+ `fc2.hdf5` -+ `kappa-xxx.hdf5` -+ `phonon-xxx.hdf5` -+ `pp-xxx.hdf5` -+ `gamma_detail-xxx.hdf5` (write only) +* `fc3.hdf5` +* `fc2.hdf5` +* `kappa-xxx.hdf5` +* `phonon-xxx.hdf5` +* `pp-xxx.hdf5` +* `gamma_detail-xxx.hdf5` (write only) (input_filename_option)= @@ -1367,11 +1385,11 @@ specifying `-i iso --fc3`, a file name `fc3.iso.hdf5` is read instead of This rule is applied to -+ `fc3.hdf5` -+ `fc2.hdf5` -+ `kappa-xxx.hdf5` -+ `phonon-xxx.hdf5` -+ `pp-xxx.hdf5` +* `fc3.hdf5` +* `fc2.hdf5` +* `kappa-xxx.hdf5` +* `phonon-xxx.hdf5` +* `pp-xxx.hdf5` ### `--io` (command option only) diff --git a/command-options.html b/command-options.html index 9163a158..420b4f98 100644 --- a/command-options.html +++ b/command-options.html @@ -532,21 +532,31 @@

Utilities to create default input files

--cf3 (command option only)#

This is used to create FORCES_FC3 from phono3py_disp.yaml and force calculator outputs containing forces in supercells. phono3py_disp.yaml has to -be located at the current directory. Calculator interface has to be specified -except for VASP (default) case.

+be located at the current directory.

% phono3py --cf3 disp-{00001..00755}/vasprun.xml
 
% phono3py --cf3 supercell_out/disp-{00001..00111}/Si.out
+
+

Note

+

The calculator interface should be stored in phono3py_disp.yaml, so it is not +needed to set it manually. Command-line-options like --qe will be ignored. If +the calculator interface is missing from phono3py_disp.yaml but needed, please +update the phono3py section in the file as follows:

+
phono3py:
+  calculator: qe
+
+
+

--cf3-file (command option only)#

This is used to create FORCES_FC3 from a text file containing a list of calculator output file names. phono3py_disp.yaml has to be located at the -current directory. Calculator interface has to be specified except for VASP -(default) case.

+current directory. The calculator interface is unnecessary to specify, see the +note at –cf3.

% phono3py --cf3-file file_list.dat
@@ -566,8 +576,8 @@

Utilities to create default input files

--cf2 (command option only)#

This is used to create FORCES_FC2 similarly to --cf3 option. phono3py_disp.yaml has to be located at the current directory. This is -optional. Calculator interface has to be specified except for VASP (default) -case. FORCES_FC2 is necessary to run with --dim-fc2 option.

+optional. FORCES_FC2 is necessary to run with --dim-fc2 option. The +calculator interface is unnecessary to specify, see the note at –cf3.

% phono3py --cf2 disp_fc2-{00001..00002}/vasprun.xml
@@ -575,8 +585,8 @@

Utilities to create default input files

--cfz (command option only)#

This is used to create FORCES_FC3 and FORCES_FC2 subtracting residual forces -combined with --cf3 and --cf2, respectively. Calculator interface has to be -specified except for VASP (default) case.

+combined with --cf3 and --cf2, respectively. The calculator interface is +unnecessary to specify, see the note at –cf3.

In the following example, it is supposed that disp3-00000/vasprun.xml and disp2-00000/vasprun.xml contain the forces of the perfect supercells. In ideal case, these forces are zero, but often they are not. Here, this is called @@ -956,9 +966,9 @@

Brillouin zone integration--scattering-ev \bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 (n_{\lambda_1}-n_{\lambda_2}) \left[\delta(\omega+\omega_{\lambda_1}-\omega_{\lambda_2}) - + \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2}) + * \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2}) \right] \end{align*} \] @@ -1173,7 +1183,7 @@

--scattering-ev \bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 (n_{\lambda_1}+ n_{\lambda_2}+1) \left[ \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2}) - + \delta(\omega + \omega_{\lambda_1} + \omega_{\lambda_2}) \right] + * \delta(\omega + \omega_{\lambda_1} + \omega_{\lambda_2}) \right] \end{align*}, \]

respectively, and

@@ -1234,11 +1244,11 @@

--q-direction @@ -1252,14 +1262,14 @@

--q-direction--q-direction

where \(A_\lambda(\omega)\) is defined to be normalized as

diff --git a/searchindex.js b/searchindex.js index 92557a96..60d86d6d 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"--alm": [[4, "alm"]], "--amplitude (DISPLACEMENT_DISTANCE)": [[4, "amplitude-displacement-distance"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--average": [[1, "average"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--cf2 (command option only)": [[4, "cf2-command-option-only"]], "--cf3 (command option only)": [[4, "cf3-command-option-only"]], "--cf3-file (command option only)": [[4, "cf3-file-command-option-only"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--cmap": [[1, "cmap"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--crystal (CALCULATOR = CRYSTAL)": [[4, "crystal-calculator-crystal"]], "--cutoff, --fmax": [[1, "cutoff-fmax"]], "--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"]], "--cv": [[1, "cv"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--dos": [[1, "dos"]], "--dr, --density-ratio": [[1, "dr-density-ratio"]], "--fc-calc, --fc-calculator (FC_CALCULATOR)": [[4, "fc-calc-fc-calculator-fc-calculator"]], "--fc-calc-opt, --fc-calculator-options (FC_CALCULATOR_OPTIONS)": [[4, "fc-calc-opt-fc-calculator-options-fc-calculator-options"]], "--fc-symmetry (FC_SYMMETRY = .TRUE.)": [[4, "fc-symmetry-fc-symmetry-true"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--gamma": [[1, "gamma"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "--gv": [[1, "gv"]], "--gv-norm": [[1, "gv-norm"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "--mass (MASS)": [[4, "mass-mass"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--mfp": [[1, "mfp"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--nbins": [[1, "nbins"]], "--nsp": [[1, "nsp"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--pqj": [[1, "pqj"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "--qe (CALCULATOR = QE)": [[4, "qe-calculator-qe"]], "--rd (RANDOM_DISPLACEMENTS), --rd-fc2 (RANDOM_DISPLACEMENTS_FC2) and --random-seed (RANDOM_SEED)": [[4, "rd-random-displacements-rd-fc2-random-displacements-fc2-and-random-seed-random-seed"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--sp or --save-params": [[4, "sp-or-save-params"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "--symfc and --alm": [[4, "symfc-and-alm"]], "--tau": [[1, "tau"]], "--temperature": [[1, "temperature"], [1, "id2"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "--trace": [[1, "trace"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--turbomole (CALCULATOR = TURBOMOLE)": [[4, "turbomole-calculator-turbomole"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--wigner": [[4, "wigner"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-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"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--xmax and --ymax": [[1, "xmax-and-ymax"]], "--zmax": [[1, "zmax"]], "-c (CELL_FILENAME)": [[4, "c-cell-filename"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "-i (command option only)": [[4, "i-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "A convenient script": [[25, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[20, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Acknowledgements": [[11, "acknowledgements"]], "AlN-LDA": [[6, "aln-lda"]], "Apr-16-2016: version 1.10.7": [[2, "apr-16-2016-version-1-10-7"]], "Apr-18-2019: Version 1.17.0": [[2, "apr-18-2019-version-1-17-0"]], "Apr-19-2024: Version 3.0.0": [[2, "apr-19-2024-version-3-0-0"]], "Apr-20-2024: Version 3.0.1": [[2, "apr-20-2024-version-3-0-1"]], "Apr-21-2024: Version 3.0.2": [[2, "apr-21-2024-version-3-0-2"]], "Apr-24-2016: version 1.10.9": [[2, "apr-24-2016-version-1-10-9"]], "Apr-3-2023: Version 2.6.0": [[2, "apr-3-2023-version-2-6-0"]], "Apr-9-2022: Version 2.3.0": [[2, "apr-9-2022-version-2-3-0"]], "Aug-12-2015: version 0.9.12": [[2, "aug-12-2015-version-0-9-12"]], "Aug-23-2024: Version 3.4": [[2, "aug-23-2024-version-3-4"]], "Aug-6-2024: Version 3.3.3": [[2, "aug-6-2024-version-3-3-3"]], 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only)": [[4, "cf2-command-option-only"]], "--cf3 (command option only)": [[4, "cf3-command-option-only"]], "--cf3-file (command option only)": [[4, "cf3-file-command-option-only"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--cmap": [[1, "cmap"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--crystal (CALCULATOR = CRYSTAL)": [[4, "crystal-calculator-crystal"]], "--cutoff, --fmax": [[1, "cutoff-fmax"]], "--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"]], "--cv": [[1, "cv"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--dos": [[1, "dos"]], "--dr, --density-ratio": [[1, "dr-density-ratio"]], "--fc-calc, --fc-calculator (FC_CALCULATOR)": [[4, "fc-calc-fc-calculator-fc-calculator"]], "--fc-calc-opt, --fc-calculator-options (FC_CALCULATOR_OPTIONS)": [[4, "fc-calc-opt-fc-calculator-options-fc-calculator-options"]], "--fc-symmetry (FC_SYMMETRY = .TRUE.)": [[4, "fc-symmetry-fc-symmetry-true"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--gamma": [[1, "gamma"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "--gv": [[1, "gv"]], "--gv-norm": [[1, "gv-norm"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "--mass (MASS)": [[4, "mass-mass"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--mfp": [[1, "mfp"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--nbins": [[1, "nbins"]], "--nsp": [[1, "nsp"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--pqj": [[1, "pqj"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "--qe (CALCULATOR = QE)": [[4, "qe-calculator-qe"]], "--rd (RANDOM_DISPLACEMENTS), --rd-fc2 (RANDOM_DISPLACEMENTS_FC2) and --random-seed (RANDOM_SEED)": [[4, "rd-random-displacements-rd-fc2-random-displacements-fc2-and-random-seed-random-seed"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--sp or --save-params": [[4, "sp-or-save-params"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "--symfc and --alm": [[4, 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(CELL_FILENAME)": [[4, "c-cell-filename"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "-i (command option only)": [[4, "i-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "A convenient script": [[25, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[20, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Acknowledgements": [[11, "acknowledgements"]], "AlN-LDA": [[6, "aln-lda"]], "Apr-16-2016: version 1.10.7": [[2, "apr-16-2016-version-1-10-7"]], "Apr-18-2019: Version 1.17.0": [[2, "apr-18-2019-version-1-17-0"]], "Apr-19-2024: Version 3.0.0": [[2, "apr-19-2024-version-3-0-0"]], "Apr-20-2024: Version 3.0.1": [[2, "apr-20-2024-version-3-0-1"]], "Apr-21-2024: Version 3.0.2": [[2, "apr-21-2024-version-3-0-2"]], "Apr-24-2016: version 1.10.9": [[2, "apr-24-2016-version-1-10-9"]], "Apr-3-2023: Version 2.6.0": [[2, "apr-3-2023-version-2-6-0"]], "Apr-9-2022: Version 2.3.0": [[2, "apr-9-2022-version-2-3-0"]], "Aug-12-2015: version 0.9.12": [[2, "aug-12-2015-version-0-9-12"]], "Aug-23-2024: Version 3.4": [[2, "aug-23-2024-version-3-4"]], "Aug-6-2024: Version 3.3.3": [[2, "aug-6-2024-version-3-3-3"]], "Aug-8-2024: Version 3.3.4": [[2, "aug-8-2024-version-3-3-4"]], "Auxiliary tools": [[1, null]], "Averaged phonon-phonon interaction strength": [[19, "averaged-phonon-phonon-interaction-strength"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "Brillouin zone summation": [[20, "brillouin-zone-summation"]], "Build with automatic search of library configurations by cmake": [[13, "build-with-automatic-search-of-library-configurations-by-cmake"]], "CRYSTAL & phono3py calculation": [[5, null]], "Calculation of force constants": [[18, "calculation-of-force-constants"]], "Calculator interface": [[4, "calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, null]], "Changes in version 0.6.0": [[2, "changes-in-version-0-6-0"]], "Changes in version 0.7.1": [[2, "changes-in-version-0-7-1"]], "Changes in version 0.7.2": [[2, "changes-in-version-0-7-2"]], "Changes in version 0.7.6": [[2, "changes-in-version-0-7-6"]], "Changes in version 0.8.0": [[2, "changes-in-version-0-8-0"]], "Changes in version 0.8.10": [[2, "changes-in-version-0-8-10"]], "Changes in version 0.8.11": [[2, "changes-in-version-0-8-11"]], "Changes in version 0.8.2": [[2, "changes-in-version-0-8-2"]], "Changes in version 0.9.4": [[2, "changes-in-version-0-9-4"]], "Changes in version 0.9.5": [[2, "changes-in-version-0-9-5"]], "Changes in version 0.9.6": [[2, "changes-in-version-0-9-6"]], "Changes in version 0.9.7": [[2, "changes-in-version-0-9-7"]], "Citation of direct solution of LBTE (--lbte)": 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