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atztogo committed Oct 19, 2023
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Expand Up @@ -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)=

Expand Down Expand Up @@ -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)=
Expand Down Expand Up @@ -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
```
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
```

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