mirror of https://github.com/phonopy/phono3py.git
Update document
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Atsushi Togo
parent
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@ -1,4 +1,5 @@
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(command_options)=
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# Command options / Setting tags
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Phono3py is operated with command options or with a configuration file
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@ -54,7 +55,6 @@ This specifies input unit cell filename.
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## Calculator interface
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### `--qe` (`CALCULATOR = QE`)
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Quantum espresso (pw) interface is invoked.
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@ -90,6 +90,7 @@ to be specified except for VASP (default) case.
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```
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(cf3_file_option)=
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### `--cf3-file` (command option only)
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This is used to create `FORCES_FC3` from a text file containing a
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@ -116,6 +117,7 @@ The order of the file names is important. This option may be useful
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to be used together with `--cutoff-pair` option.
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(cf2_option)=
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### `--cf2` (command option only)
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This is used to create `FORCES_FC2` similarly to `--cf3`
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@ -129,6 +131,7 @@ with `--dim-fc2` option.
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```
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(cfz_option)=
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### `--cfz` (command option only)
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This is used to create `FORCES_FC3` and `FORCES_FC2` subtracting
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@ -148,6 +151,7 @@ forces". Sometimes quality of force constants is improved in this way.
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```
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(fs2f2_option)=
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### `--fs2f2` or `--force-sets-to-forces-fc2` (command option only)
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`FORCES_FC2` is created from phonopy's `FORCE_SETS` file.
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@ -158,6 +162,7 @@ Necessary yaml lines for `phono3py_disp.yaml` is displayed as text.
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```
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(cfs_option)=
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### `--cfs` or `--create-force-sets` (command option only)
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Phonopy's `FORCE_SETS` is created from
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@ -178,6 +183,7 @@ instead of `FORCES_FC3` and `phono3py_disp.yaml`.
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## Supercell and primitive cell
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(dim_option)=
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### `--dim` (`DIM`)
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Supercell dimension is specified. See the
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@ -186,6 +192,7 @@ When a proper `phono3py_disp.yaml` exists in the current directory,
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this is unnecessary to be specified.
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(dim_fc2_option)=
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### `--dim-fc2` (`DIM_FC2`)
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Supercell dimension for 2nd order force constants (for harmonic
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@ -231,6 +238,7 @@ usual phono3py run without `--dim-fc2` option.
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```
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(pa_option)=
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### `--pa`, `--primitive-axes` (`PRIMITIVE_AXES`)
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Transformation matrix from a non-primitive cell to the primitive
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@ -242,6 +250,7 @@ this is unnecessary to be specified.
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## Displacement creation
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(create_displacements_option)=
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### `-d` (`CREATE_DISPLACEMENTS = .TRUE.`)
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Supercell with displacements are created. Using with `--amplitude`
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@ -252,9 +261,10 @@ structure is not a primitive cell, e.g., `--pa="F"` if the input
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unit cell has F-centring.
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(amplitude_option)=
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### `--amplitude` (`DISPLACEMENT_DISTANCE`)
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Atomic displacement distance is specified. This
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Atomic displacement distance is specified. This
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value may be increased for the weak interaction systems and descreased
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when the force calculator is numerically very accurate.
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@ -264,6 +274,7 @@ The default value depends on calculator. See
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## Force constants
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(compact_fc_option)=
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### `--cfc` or `--compact-fc` (`COMPACT_FC = .TRUE.`)
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When creating force constants from `FORCES_FC3` and/or
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@ -273,7 +284,7 @@ fc2 and `(num_patom, num_satom, num_satom)` for fc3, where
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`num_patom` and `num_satom` are the numbers of atoms in primtive
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cell and supercell. In the full size force constants case,
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`num_patom` is replaced by `num_satom`. Therefore if the supercell
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dimension is large, this reduction of data size becomes large. If the
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dimension is large, this reduction of data size becomes large. If the
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input crystal structure has centring {ref}`--pa <pa_option>` is
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necessary to have smallest data size. In this case, `--pa` option
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has to be specified on reading. Otherwise phono3py can recognize if
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@ -287,6 +298,7 @@ employs.
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```
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(symmetrization_option)=
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### `--sym-fc` (`FC_SYMMETRY = .TRUE.`)
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Second- and third-order force constants are symmetrized. The index
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@ -302,6 +314,7 @@ independently applied by `--sym-fc2` (`SYMMETRIZE_FC2 = .TRUE.`)
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and `--sym-fc3r` (`SYMMETRIZE_FC3 = .TRUE.`), , respectively.
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(cf3_option)=
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### `--cutoff-fc3` or `--cutoff-fc3-distance` (`CUTOFF_FC3_DISTANCE`)
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This option is **not** used to reduce number of supercells with
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@ -315,6 +328,7 @@ reduce the supercell size and the second choice is using
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`--cutoff-pair` option.
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(cutoff_pair_option)=
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### `--cutoff-pair` or `--cutoff-pair-distance` (`CUTOFF_PAIR_DISTANCE`)
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This option is only used together with `-d` option.
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@ -336,6 +350,7 @@ Gamma-centered, this works in the same way as written here,
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https://phonopy.github.io/phonopy/setting-tags.html#mesh-mp-or-mesh-numbers.
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(gp_option)=
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### `--gp` (`GRID_POINTS`)
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Grid points are specified by their unique indices, e.g., for selecting
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@ -357,6 +372,7 @@ where `--gp="0 1 2 3 4 5"` can be also written
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for the same purpose.
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(ga_option)=
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### `--ga` (`GRID_ADDRESSES`)
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This is used to specify grid points like `--gp` option but in their
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@ -370,23 +386,26 @@ as given by `--gp` option, and the values given by `--ga` option
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will not be shown in log files.
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(bi_option)=
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### `--bi` (`BAND_INDICES`)
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Band indices are specified. The output file name will be, e.g.,
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`gammas-mxxx-gxx(-sx)-bx.dat` where `bxbx...` shows the band
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indices used to be averaged. The calculated values at indices
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Band indices are specified. The calculated values at indices
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separated by space are averaged, and those separated by comma are
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separately calculated.
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separately calculated. The output file name will be, e.g.,
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`gammas-mxxx-gxx(-sx)-bx.dat` where `bxbx...` shows the band
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indices where the values are calcualted and summed and averaged over those
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bands.
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```bash
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% phono3py --fc3 --fc2 --dim="2 2 2" --mesh="16 16 16" -c POSCAR-unitcell --nac --gp="34" --bi="4 5, 6"
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```
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This may be also useful to distribute the computational demand
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This option may be also useful to distribute the computational demand
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such like that the unit cell is large and the calculation of
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phonon-phonon interaction is heavy.
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(wgp_option)=
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### `--wgp` (command option only)
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Irreducible grid point indices and related information are written
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@ -406,6 +425,7 @@ sampling mesh numbers for respective reciprocal axes.
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```
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(stp_option)=
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### `--stp` (command option only)
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Numbers of q-point triplets to be calculated for irreducible grid
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@ -420,6 +440,7 @@ points are shown by using with `--gp` or `--ga` option.
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## Brillouin zone integration
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(thm_option)=
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### `--thm` (`TETRAHEDRON = .TRUE.`)
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Tetrahedron method is used for calculation of imaginary part of self
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@ -428,6 +449,7 @@ specify this unless both results by tetrahedron method and
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smearing method in one time execution are expected.
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(sigma_option)=
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### `--sigma` (`SIGMA`)
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$\sigma$ value of Gaussian function for smearing when
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@ -439,6 +461,7 @@ numerical values. This is used when we want to test several
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$\sigma$ values simultaneously.
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(sigma_cutoff_option)=
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### `--sigma-cutoff` (`SIGMA_CUTOFF_WIDTH`)
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The tails of the Gaussian functions that are used to replace delta
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@ -451,13 +474,14 @@ phonon-phonon interaction strength becomes much faster in exchange for
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it.
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(full_pp_option)=
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### `--full-pp` (`FULL_PP = .TRUE.`)
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For thermal conductivity calculation using the linear tetrahedron
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method (from version 1.10.5) and smearing method with
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`--simga-cutoff` (from version 1.12.3), only necessary elements
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(i.e., that have non-zero delta functions) of phonon-phonon interaction strength,
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$\bigl|\Phi_{-\lambda\lambda'\lambda''}\bigl|^2$, is calculated
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(i.e., that have non-zero delta functions) of phonon-phonon interaction
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strength, $\bigl|\Phi_{-\lambda\lambda'\lambda''}\bigl|^2$, is calculated
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due to delta functions in calculation of
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$\Gamma_\lambda(\omega)$,
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@ -475,8 +499,7 @@ $$
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But using this option, full elements of phonon-phonon interaction
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strength are calculated and averaged phonon-phonon interaction
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strength ($P_{\mathbf{q}j}$, see {ref}`--ave-pp
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<ave_pp_option>`) is also given and stored.
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strength ($P_{\mathbf{q}j}$, see {ref}`--ave-pp <ave_pp_option>`) is also given and stored.
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## Method to solve BTE
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@ -510,7 +533,7 @@ documented at {ref}`direct_solution`.
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Phonon-isotope scattering is calculated based on the formula by
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Shin-ichiro Tamura, Phys. Rev. B, **27**, 858 (1983). Mass variance
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parameters are read from database of the natural abundance data for
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elements, which refers Laeter *et al.*, Pure Appl. Chem., **75**, 683
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elements, which refers Laeter _et al._, Pure Appl. Chem., **75**, 683
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(2003).
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```bash
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@ -521,8 +544,8 @@ elements, which refers Laeter *et al.*, Pure Appl. Chem., **75**, 683
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Mass variance parameters are specified by this option to include
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phonon-isotope scattering effect in the same way as `--isotope`
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option. For example of GaN, this may be set like `--mv="1.97e-4
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1.97e-4 0 0"`. The number of elements has to correspond to the number
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option. For example of GaN, this may be set like `--mv="1.97e-4 1.97e-4 0 0"`.
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The number of elements has to correspond to the number
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of atoms in the primitive cell.
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Isotope effect to thermal conductivity may be checked first running
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@ -552,6 +575,7 @@ metre, is just used to avoid divergence of phonon lifetime and the
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contribution to the thermal conducitivity is considered negligible.
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(ave_pp_option)=
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### `--ave-pp` (`USE_AVE_PP = .TRUE.`)
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Averaged phonon-phonon interaction strength ($P_{\mathbf{q}j}=P_\lambda$)
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@ -612,6 +636,7 @@ to input. The physical unit of the value is $\text{eV}^2$.
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```
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(normal_umklapp_option)=
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### `--nu` (`N_U = .TRUE.`)
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Integration over q-point triplets for the calculation of
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@ -668,6 +693,7 @@ Out[6]: (101, 56, 6)
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## Temperature
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(ts_option)=
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### `--ts` (`TEMPERATURES`): Temperatures
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Specific temperatures are specified by `--ts`.
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@ -689,6 +715,7 @@ http://phonopy.github.io/phonopy/setting-tags.html#tprop-tmin-tmax-tstep.
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## Non-analytical term correction
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(nac_option)=
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### `--nac` (`NAC = .TRUE.`)
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Non-analytical term correction for harmonic phonons. Like as phonopy,
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@ -703,24 +730,151 @@ at $\mathbf{q}\rightarrow \mathbf{0}$. See the detail
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at http://phonopy.github.io/phonopy/setting-tags.html#q-direction.
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(write_gamma_option)=
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## Imaginary part of self energy
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## Imaginary and real parts of self energy
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Phonon self-energy of bubble diagram is written as,
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$$
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\Sigma_\lambda(\omega) = \Delta_\lambda(\omega) - i \Gamma_\lambda(\omega).
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$$
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The imaginary part and real part are written as
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$$
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\begin{align*}
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\Gamma_\lambda(\omega) = \frac{18\pi}{\hbar^2}
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\sum_{\lambda_1 \lambda_2}
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\bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 &
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\left\{(n_{\lambda_1}+ n_{\lambda_2}+1)
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\left[ \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2})
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- \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2}) \right] \right.
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\\
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& + (n_{\lambda_1}-n_{\lambda_2})
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\left[\delta(\omega+\omega_{\lambda_1}-\omega_{\lambda_2})
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- \left. \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2})
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\right]\right\},
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\end{align*}
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$$
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and
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$$
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\begin{align*}
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\Delta_\lambda(\omega) = \frac{18\pi}{\hbar^2}
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\sum_{\lambda_1 \lambda_2}
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\bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 &
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\left\{
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\left[ \frac{(n_{\lambda_1}+ n_{\lambda_2}+1)}{
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(\omega-\omega_{\lambda_1}-\omega_{\lambda_2})_\mathrm{p}}
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- \frac{(n_{\lambda_1}+ n_{\lambda_2}+1)}{
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(\omega+\omega_{\lambda_1}+\omega_{\lambda_2})_\mathrm{p}}
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\right]
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\right. \\
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& + \left[
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\frac{(n_{\lambda_1}-n_{\lambda_2})}{(\omega +
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\omega_{\lambda_1} - \omega_{\lambda_2})_\mathrm{p}}
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- \left. \frac{(n_{\lambda_1}-n_{\lambda_2})}{(\omega -
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\omega_{\lambda_1} + \omega_{\lambda_2})_\mathrm{p}}
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\right]\right\},
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\end{align*}
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$$
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respectively. In the above formulae, angular frequency $\omega$ is used,
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but in the calculation results, ordinal frequency $\nu$ is used. Be careful
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about $2\pi$ treatment.
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(ise_option)=
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### `--ise` (`IMAG_SELF_ENERGY = .TRUE.`)
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Imaginary part of self energy $\Gamma_\lambda(\omega)$ is
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calculated with respect to $\omega$. The output is written to
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`gammas-mxxx-gx(-sx)-tx-bx.dat` in THz (without $2\pi$)
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with respect to frequency in THz (without $2\pi$). Frequency sampling
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points can be specified by {ref}`freq_sampling_option`.
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calculated with respect to frequency $\omega$, where $\omega$ is sampled
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following {ref}`freq_sampling_option`. The output of $\Gamma_\lambda(\omega)$
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is written to `gammas-mxxx-gx(-sx)-tx-bx.dat` in THz (without $2\pi$)
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with respect to samplied frequency points of $\omega$ in THz (without $2\pi$).
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```bash
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% phono3py --fc3 --fc2 --dim="2 2 2" --mesh="16 16 16" -c POSCAR-unitcell --nac --q-direction="1 0 0" --gp=0 --ise --bi="4 5, 6"
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```
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(rse_option)=
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### `--rse` (`REAL_SELF_ENERGY = .TRUE.`)
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Real part of self energy $\Delta_\lambda(\omega)$ is
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calculated with respect to frequency $\omega$, where $\omega$ is sampled
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following {ref}`freq_sampling_option`. With this option, only smearing
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approach is provide, for which values given by `--sigma` option are
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used to approximate the principal
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value as $\varepsilon$ in the following equation:
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$$
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\mathcal{P} \int^{\omega_\text{min}}_{\omega_\text{max}}
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\frac{f(\omega)}{\omega} dx
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\sim
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\lim_{\varepsilon \rightarrow 0} \int^{\omega_\text{min}}_{\omega_\text{max}}
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\frac{\omega}{\omega^2 + \varepsilon^2} f(\omega) dx
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$$
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where $\mathcal{P}$ denotes the Cauchy principal value.
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The output of $\Delta_\lambda(\omega)$
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is written to `deltas-mxxx-gx-sx-tx-bx.dat` in THz (without $2\pi$)
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with respect to samplied frequency points of $\omega$ in THz (without $2\pi$).
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```bash
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% phono3py --fc3 --fc2 --dim="2 2 2" --mesh="16 16 16" -c POSCAR-unitcell --nac --q-direction="1 0 0" --gp=0 --rse --sigma="0.1" --bi="4 5, 6"
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```
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## Spectral function
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Phonon spectral function of bubble diagram is written as
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$$
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A_\lambda(\omega) = \frac{1}{\pi} \frac{4\Omega^2_\lambda
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\Gamma_\lambda(\omega)}
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{\left[\omega^2 - \Omega^2_\lambda -
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2\Omega_\lambda \Delta_\lambda(\omega) \right]^2
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+ \left[ 2\Omega_\lambda
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\Gamma_\lambda(\omega) \right]^2},
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$$
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where $A_\lambda(\omega)$ is defined to be normalized as
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$$
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\int_0^\infty \frac{d\omega}{2\pi} A_\lambda(\omega) = 1.
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$$
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### `--spf` (`SPECTRAL_FUNCTION = .TRUE.`)
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Spectral function of self energy $A_\lambda(\omega)$ is
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calculated with respect to frequency $\omega$, where $\omega$ is sampled
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following {ref}`freq_sampling_option`. First, imaginary part of self-energy is calculated
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and then the real part is calculatd using the Kramers–Kronig relation.
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The output of $A_\lambda(\omega)$
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is written to `spectral-mxxx-gx(-sx)-tx-bx.dat` in THz (without $2\pi$)
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with respect to samplied frequency points of $\omega$ in THz (without $2\pi$),
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and `spectral-mxxx-gx.hdf5`.
|
||||
|
||||
```bash
|
||||
% phono3py --fc3 --fc2 --dim="2 2 2" --mesh="16 16 16" -c POSCAR-unitcell --nac --q-direction="1 0 0" --gp=0 --spf
|
||||
```
|
||||
|
||||
```{note}
|
||||
When `--bi` option is unspecified, spectral functions of all bands are
|
||||
calculated and the sum divided by the number of bands is stored in
|
||||
`spectral-mxxx-gx(-sx)-tx-bx.dat`, i.e.,
|
||||
$(\sum_j A_{\mathbf{q}j}) / N_\text{b}$, where $N_\text{b}$ is the
|
||||
number of bands and $\lambda \equiv (\mathbf{q},j)$ is the phonon mode.
|
||||
The spectral function of each band is written in the hdf5
|
||||
file, where $A_{\mathrm{q}j}$ is normalied as given above, i.e., numerical
|
||||
sum of stored value for each band should become roughly 1.
|
||||
```
|
||||
|
||||
## Joint density of states
|
||||
|
||||
(jdos_option)=
|
||||
|
||||
### `--jdos` (`JOINT_DOS = .TRUE.`)
|
||||
|
||||
Two classes of joint density of states (JDOS) are calculated. The
|
||||
|
|
@ -733,14 +887,16 @@ The first column is the frequency, and the second and third columns
|
|||
are the values given as follows, respectively,
|
||||
|
||||
$$
|
||||
&D_2^{(1)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
\begin{align}
|
||||
& D_2^{(1)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
\sum_{\lambda',\lambda''} \Delta(-\mathbf{q}+\mathbf{q}'+\mathbf{q}'')
|
||||
\left[\delta(\omega+\omega_{\lambda'}-\omega_{\lambda''}) +
|
||||
\delta(\omega-\omega_{\lambda'}+\omega_{\lambda''}) \right], \\
|
||||
&D_2^{(2)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
& D_2^{(2)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
\sum_{\lambda',\lambda''}
|
||||
\Delta(-\mathbf{q}+\mathbf{q}'+\mathbf{q}'') \delta(\omega-\omega_{\lambda'}
|
||||
-\omega_{\lambda''}).
|
||||
\end{align}
|
||||
$$
|
||||
|
||||
```bash
|
||||
|
|
@ -756,15 +912,17 @@ first column is the frequency, and the second and third columns are
|
|||
the values given as follows, respectively,
|
||||
|
||||
$$
|
||||
&N_2^{(1)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
\begin{align}
|
||||
& N_2^{(1)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
\sum_{\lambda'\lambda''} \Delta(-\mathbf{q}+\mathbf{q}'+\mathbf{q}'')
|
||||
(n_{\lambda'} - n_{\lambda''}) [ \delta( \omega + \omega_{\lambda'} -
|
||||
\omega_{\lambda''}) - \delta( \omega - \omega_{\lambda'} +
|
||||
\omega_{\lambda''})], \\
|
||||
&N_2^{(2)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
& N_2^{(2)}(\mathbf{q}, \omega) = \frac{1}{N}
|
||||
\sum_{\lambda'\lambda''} \Delta(-\mathbf{q}+\mathbf{q}'+\mathbf{q}'')
|
||||
(n_{\lambda'}+ n_{\lambda''}+1) \delta( \omega - \omega_{\lambda'} -
|
||||
\omega_{\lambda''}).
|
||||
\end{align}
|
||||
$$
|
||||
|
||||
```bash
|
||||
|
|
@ -780,11 +938,13 @@ This is an example of `Si-PBEsol`.
|
|||
## Sampling frequency for distribution functions
|
||||
|
||||
(freq_sampling_option)=
|
||||
|
||||
### `--num-freq-points`, `--freq-pitch` (`NUM_FREQUENCY_POINTS`)
|
||||
|
||||
For spectrum like calculations of imaginary part of self energy and
|
||||
JDOS, number of sampling frequency points is controlled by
|
||||
`--num-freq-points` or `--freq-pitch`.
|
||||
For spectrum-like calculations of imaginary part of self energy, spectral
|
||||
function, and JDOS, number or interval of uniform sampling frequency points is
|
||||
controlled by `--num-freq-points` or `--freq-pitch`. Both are unspecified,
|
||||
default value of `--num-freq-points` of 200 is used.
|
||||
|
||||
## Mode-Gruneisen parameter from 3rd order force constants
|
||||
|
||||
|
|
@ -818,17 +978,18 @@ Read 3rd order force constants from `fc3.hdf5`.
|
|||
|
||||
Imaginary parts of self energy at harmonic phonon frequencies
|
||||
$\Gamma_\lambda(\omega_\lambda)$ are written into file in hdf5
|
||||
format. The result is written into `kappa-mxxx-gx(-sx-sdx).hdf5` or
|
||||
format. The result is written into `kappa-mxxx-gx(-sx-sdx).hdf5` or
|
||||
`kappa-mxxx-gx-bx(-sx-sdx).hdf5` with `--bi` option. With
|
||||
`--sigma` and `--sigma-cutoff` options, `-sx` and `--sdx` are
|
||||
inserted, respectively, in front of `.hdf5`.
|
||||
|
||||
(read_gamma_option)=
|
||||
|
||||
### `--read-gamma` (`READ_GAMMA = .TRUE.`)
|
||||
|
||||
Imaginary parts of self energy at harmonic phonon frequencies
|
||||
$\Gamma_\lambda(\omega_\lambda)$
|
||||
are read from `kappa` file in hdf5 format. Initially the usual
|
||||
are read from `kappa` file in hdf5 format. Initially the usual
|
||||
result file of `kappa-mxxx(-sx-sdx).hdf5` is searched. Unless it is
|
||||
found, it tries to read `kappa` file for each grid point,
|
||||
`kappa-mxxx-gx(-sx-sdx).hdf5`. Then, similarly,
|
||||
|
|
@ -836,6 +997,7 @@ found, it tries to read `kappa` file for each grid point,
|
|||
`kappa-mxxx-gx-bx(-sx-sdx).hdf5` files for band indices are searched.
|
||||
|
||||
(write_detailed_gamma_option)=
|
||||
|
||||
### `--write-gamma-detail` (`WRITE_GAMMA_DETAIL = .TRUE.`)
|
||||
|
||||
Each q-point triplet contribution to imaginary part of self energy is
|
||||
|
|
@ -906,11 +1068,11 @@ np.dot(weight, contrib_tp) # is one
|
|||
```
|
||||
|
||||
(write_phonon_option)=
|
||||
|
||||
### `--write-phonon` (`WRITE_PHONON = .TRUE.`)
|
||||
|
||||
Phonon frequencies, eigenvectors, and grid point addresses are stored
|
||||
in `phonon-mxxx.hdf5` file. {ref}`--pa <pa_option>` and {ref}`--nac
|
||||
<nac_option>` may be required depending on calculation setting.
|
||||
in `phonon-mxxx.hdf5` file. {ref}`--pa <pa_option>` and {ref}`--nac <nac_option>` may be required depending on calculation setting.
|
||||
|
||||
```bash
|
||||
% phono3py --fc2 --dim="2 2 2" --pa="F" --mesh="11 11 11" -c POSCAR-unitcell --nac --write-phoonon
|
||||
|
|
@ -952,7 +1114,8 @@ vectors. This is convenient to categorize phonon triplets into Umklapp
|
|||
and Normal scatterings based on the Brillouin zone.
|
||||
|
||||
(read_phonon_option)=
|
||||
### `--read-phonon` (`READ_PHONON = .TRUE.`)
|
||||
|
||||
### `--read-phonon` (`READ_PHONON = .TRUE.`)
|
||||
|
||||
Phonon frequencies, eigenvectors, and grid point addresses are read
|
||||
from `phonon-mxxx.hdf5` file and the calculation is continued using
|
||||
|
|
@ -967,6 +1130,7 @@ may be required depending on calculation setting.
|
|||
```
|
||||
|
||||
(write_read_pp_option)=
|
||||
|
||||
### `--write-pp` (`WRITE_PP = .TRUE.`) and `--read-pp` (`READ_PP = .TRUE.`)
|
||||
|
||||
Phonon-phonon (ph-ph) intraction strengths are written to and read
|
||||
|
|
@ -990,6 +1154,7 @@ than usual RTA calculation.
|
|||
```
|
||||
|
||||
(hdf5_compression_option)=
|
||||
|
||||
### `--hdf5-compression` (command option only)
|
||||
|
||||
Most of phono3py HDF5 output file is compressed by default with the
|
||||
|
|
@ -1000,6 +1165,7 @@ documentation
|
|||
(http://docs.h5py.org/en/stable/high/dataset.html#filter-pipeline).
|
||||
|
||||
(output_filename_option)=
|
||||
|
||||
### `-o` (command option only)
|
||||
|
||||
This modifies default output file names to write.
|
||||
|
|
@ -1018,6 +1184,7 @@ This rule is applied to
|
|||
- `gamma_detail-xxx.hdf5` (write only)
|
||||
|
||||
(input_filename_option)=
|
||||
|
||||
### `-i` (command option only)
|
||||
|
||||
This modifies default input file names to read.
|
||||
|
|
|
|||
|
|
@ -279,7 +279,7 @@ $$
|
|||
|
||||
For example, $\kappa_{\lambda,{xx}}$ is calculated by:
|
||||
|
||||
```badh
|
||||
```bash
|
||||
In [1]: import h5py
|
||||
|
||||
In [2]: f = h5py.File("kappa-m111111.hdf5")
|
||||
|
|
|
|||
Loading…
Reference in New Issue