From d5456eeee9aa8b1249b09dec61c24e1b7d47f5d7 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Thu, 14 Nov 2024 17:56:57 +0900 Subject: [PATCH] Update document --- doc/velph.md | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/doc/velph.md b/doc/velph.md index 4965526..a36ec69 100644 --- a/doc/velph.md +++ b/doc/velph.md @@ -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 @@ -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 @@ -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" @@ -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 = "" @@ -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".