From b0af41324fb124663c1ab837de78298035cabdd2 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Thu, 19 Oct 2023 13:11:43 +0900 Subject: [PATCH] Update documentation --- doc/command-options.md | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/doc/command-options.md b/doc/command-options.md index 2e815fa0..26221d28 100644 --- a/doc/command-options.md +++ b/doc/command-options.md @@ -174,7 +174,7 @@ created from `FORCES_FC2` and `phono3py_disp.yaml` instead of `FORCES_FC3` and % phono3py --cfs --dim-fc2="x x x" ``` -## Supercell and primitive cell +## Supercell, primitive cell, masses, magnetic moments (dim_option)= @@ -237,6 +237,16 @@ http://phonopy.github.io/phonopy/setting-tags.html#primitive-axis. When a proper `phono3py_disp.yaml` exists in the current directory, this is unnecessary to be specified. +### `--mass` (`MASS`) + +Atomic masses of **primitive cell** are overwritten. See more details in +[phonopy web page](https://phonopy.github.io/phonopy/setting-tags.html#mass). + +### `--magmom` (`MAGMOM`) + +Magnetic moments of **unit cell** are specified. This information is used to find crystal symmetry. See more details in [phonopy +web page](https://phonopy.github.io/phonopy/setting-tags.html#magmom). + ## Displacement creation (create_displacements_option)= @@ -627,7 +637,6 @@ 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 $\text{eV}^2$. 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 ``` @@ -908,12 +917,10 @@ 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. ``` - (jdos_option)= ## Joint density of states (JDOS) and weighted-JDOS - ### `--jdos` (`JOINT_DOS = .TRUE.`) Two classes of joint density of states (JDOS) are calculated. The result is @@ -1240,8 +1247,8 @@ This modifies default input and output file names. This is equivalent to setting `-i` and `-o` simultaneously. - ## References + ```{bibliography} :filter: docname in docnames ```