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atztogo committed Nov 14, 2024
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16 changes: 10 additions & 6 deletions doc/velph.md
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Expand Up @@ -5,7 +5,7 @@ electron-phonon interaction calculations with VASP code and analyze the results.
Velph works in combination of command options. The `velph` command is installed
along with the installation of phelel.

## Shell completion for `velph` command
## Shell completion

Velph relies on [click](https://click.palletsprojects.com), and shell completion
is provided for popular shell implementations, see
Expand Down Expand Up @@ -161,11 +161,16 @@ options by

Note that the same can be applied to `velph-tmpl.toml`.

### Default INCAR settings

The default INCAR settins are written in `[vasp.incar]`. These settings are
overwritten by `[vasp.CALC_TYPE.incar]` (`CALC_TYPE` can be `phelel`, `relax`,
`nac`, `transport`, `phono3py`, `phono3py.phonon`, etc).

### Scheduler settings

The parameters used for generating the job submission script are specified as
strings in `[scheduler]`. If `[vasp.CALC_TYPE.scheduler]`, where, `CALC_TYPE`
can be `relax`, `nac`, `transport`, `phono3py`, `phono3py.phonon`, etc, is
strings in `[scheduler]`. If `[vasp.CALC_TYPE.scheduler]` is
specified, `[scheduler]` settings are overwritten by the settings for
`[vasp.CALC_TYPE]`. The content in this section operates through [Python string
formatting](https://docs.python.org/3/library/stdtypes.html#str.format), using
Expand Down Expand Up @@ -278,7 +283,7 @@ pe = "mpi* 144"
scheduler_name = "sge"
job_name = "TiNiSn"
mpirun_command = "mpirun"
vasp_binary = "/home/togo/phelel/vasp-tmp1-atztogo/bin/vasp_std"
vasp_binary = "/usr/local/vasp/bin/vasp_std"
pe = "vienna 32"
prepend_text = '''
source /opt/intel/oneapi/setvars.sh intel64 --config="/home/togo/.oneapi-config"
Expand Down Expand Up @@ -423,7 +428,7 @@ mesh = [11, 11, 11]
scheduler_name = "sge"
job_name = "TiNiSn"
mpirun_command = "mpirun"
vasp_binary = "/home/togo/phelel/vasp-tmp1-atztogo/bin/vasp_std"
vasp_binary = "/usr/local/vasp/bin/vasp_std"
pe = "vienna 32"
prepend_text = "source /opt/intel/oneapi/setvars.sh intel64 --config=\"/home/togo/.oneapi-config\"\n"
append_text = ""
Expand Down Expand Up @@ -509,7 +514,6 @@ Go back to the top directory and start supercell calculation.

```
% velph init --template-toml velph-tmpl.toml `ls relax/relax/iter*/CONTCAR|tail -n 1` calc
% velph init --template-toml velph-tmpl.toml `ls relax/relax/iter*/CONTCAR|tail -n 1` calc
Crystal structure file: "relax/relax/iter2/CONTCAR".
Velph template file: "velph-tmpl.toml".
Read crystal structure file "relax/relax/iter2/CONTCAR".
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