mirror of https://github.com/phonopy/phonopy.git
98 lines
2.4 KiB
Markdown
98 lines
2.4 KiB
Markdown
(auxiliary_tools)=
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# Auxiliary tools
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A few auxiliary tools are prepared. They are stored in `bin` directory as well
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as `phonopy`.
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(bandplot_tool)=
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## `phonopy-bandplot`
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Band structure is plotted reading phonopy output in `band.yaml` format. `-o`
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option with a file name is used to save the plot into a file in PDF format. A
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few more options are prepared and shown by `-h` option. If you specify more than
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two yaml files, they are plotted together.
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```bash
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% phonopy-bandplot band.yaml
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```
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To obtain a simple text format data:
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```bash
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% phonopy-bandplot --gnuplot band.yaml
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```
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(pdosplot_tool)=
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## `phonopy-pdosplot`
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Partial density of states (PDOS) are plotted.
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`-i` option is used as
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```bash
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% phonopy-pdosplot -i '1 2 4 5, 3 6' -o 'pdos.pdf' partial_dos.dat
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```
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The indices and comma in `1 2 3 4, 5 6` mean as follows. The indices are
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separated into blocks by comma (1 2 4 5 and 3 6). PDOS specified by the
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successive indices separated by space in each block are summed up. The PDOS of
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blocks are drawn simultaneously. Indices usually correspond to atoms. A few more
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options are prepared and shown by `-h` option.
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(propplot_tool)=
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## `phonopy-propplot`
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Thermal properties are plotted. Options are prepared and shown by `-h` option.
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If you specify more than two yaml files, they are plotted together.
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```
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% phonopy-proplot thermal_properties_A.yaml thermal_properties_B.yaml
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```
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## `phonopy-vasp-born`
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This script is used to create a `BORN` style file from VASP output file of
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`vasprun.xml`. The first argument is a `vasprun.xml` file. If it is omitted,
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`vasprun.xml` at current directory are read. The Born effective charges and
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dielectric tensor are symmetrized as default. To prevent symmetrization,
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`--nost` option has to be specified.
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```bash
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% phonopy-vasp-born
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```
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```bash
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% phonopy-vasp-born --nost
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```
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### `--pa`, `--primitive-axes`
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This is same as {ref}`primitive_axes_tag`.
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### `--dim`
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This is same as {ref}`dimension_tag`.
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### `--nost`
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Dielectric constant and Born effective charge tensors are not symmetrized.
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### `--outcar`
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Read `OUTCAR` instead of `vasprun.xml`. Without specifying arguments, `OUTCAR`
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and `POSCAR` at current directory are read. `POSCAR` information is necessary in
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contrast to reading `vasprun.xml` where the unit cell structure is also read
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from it.
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```bash
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% phonopy-vasp-born --outcar
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```
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```bash
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% phonopy-vasp-born --nost --outcar OUTCAR POSCAR
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```
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