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Atsushi Togo 2022-11-12 23:29:47 +09:00
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13
doc/command-options.md
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@ -595,6 +595,8 @@ where $N$ is the number of grid points on the sampling mesh.
$\Phi_{\lambda \lambda' \lambda''} \equiv 0$ unless
$\mathbf{q} + \mathbf{q}' + \mathbf{q}'' = \mathbf{G}$.
See also references {cite}`Togo-PRB-2015,Mizokami-PRB-2018`.
This option works only when `--read-gamma` and `--br` options are activated
where the averaged phonon-phonon interaction that is read from
`kappa-mxxx(-sx-sdx).hdf5` file is used if it exists in the file. Therefore the
@ -623,7 +625,8 @@ constant value and $|\Phi_{\lambda \lambda'
{ref}`--ave-pp <ave_pp_option>` for thermal conductivity calculation. This
option works only when `--br` options are activated. Therefore third-order force
constants are not necessary to input. The physical unit of the value is
$\text{eV}^2$.
$\text{eV}^2$. See also references {cite}`Togo-PRB-2015,Mizokami-PRB-2018`.
```bash
% phono3py --dim="3 3 2" -v --mesh="32 32 20" -c POSCAR-unitcell --br --const-ave-pp=1e-10
@ -814,7 +817,7 @@ $$
respectively. In the above formulae, angular frequency $\omega$ is used, but in
the calculation results, ordinal frequency $\nu$ is used. Be careful about
$2\pi$ treatment. See also {cite}`Togo-PRB-2015,Togo-JPCM-2022`.
$2\pi$ treatment. See also references {cite}`Togo-PRB-2015,Togo-JPCM-2022`.
(ise_option)=
@ -878,7 +881,7 @@ $$
\int_0^\infty \frac{d\omega}{2\pi} A_\lambda(\omega) = 1.
$$
See also {cite}`Togo-JPCM-2022`.
See also reference {cite}`Togo-JPCM-2022`.
### `--spf` (`SPECTRAL_FUNCTION = .TRUE.`)
@ -934,7 +937,7 @@ $$
\end{align}
$$
(See also {cite}`Togo-PRB-2015,Togo-JPCM-2022`.)
(See also references {cite}`Togo-PRB-2015,Togo-JPCM-2022`.)
```bash
% phono3py --fc2 --dim="2 2 2" --pa="F" -c POSCAR-unitcell --mesh="16 16 16" --jdos --ga="0 0 0 8 8 8"
@ -960,7 +963,7 @@ $$
\end{align}
$$
(See also {cite}`Togo-PRB-2015,Mizokami-PRB-2018,Togo-JPCM-2022`.)
(See also references {cite}`Togo-PRB-2015,Mizokami-PRB-2018,Togo-JPCM-2022`.)
```bash
% phono3py --fc2 --dim="2 2 2" --pa="F" -c POSCAR-unitcell --mesh="16 16 16" --jdos --ga="0 0 0 8 8 8" --ts=300

8
doc/cutoff-pair.md
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@ -1,7 +1,8 @@
(command_cutoff_pair)=
# Force constants calculation with cutoff pair-distance
Here the detail of the command option {ref}`--cutoff_pair <cutoff_pair_option>` is explained.
Here the detail of the command option {ref}`--cutoff_pair <cutoff_pair_option>`
is explained. See also reference {cite}`Mizokami-PRB-2018`.
```{contents}
:depth: 2
@ -427,3 +428,8 @@ number_of_pairs_in_cutoff: 1248
300.0 235.642 235.642 219.348 0.000 -0.000 -0.000
300.0 235.728 235.728 219.102 0.000 -0.000 -0.000
```
## References
```{bibliography}
:filter: docname in docnames
```