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atztogo committed Jan 4, 2025
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42 changes: 3 additions & 39 deletions doc/index.md
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Expand Up @@ -16,45 +16,7 @@ Properties calculated using phelel and VASP codes:
- Thermoelectric properties
- Bandgap renormalization

(phelel_workflow)=
## Workflow of electron-phonon interaction calculation

1. (Phelel) Generate supercell structures with atomic displacements from a given unit cell
2. (VASP) Run VASP calculations for the supercell structures to obtain local
potentials and PAW strengths under atomic displacements
3. (Phelel) Collect VASP results and computer derivatives of local potentials and PAW
strengths with respect to atomic displacements
4. (VASP) Run VASP with derivatives of local potentials and PAW strengths to
calculate electron-phonon interaction strengths and related properties, e.g.,
- Electrical conductivity
- Seebeck coefficient
- Electrical thermal conductivity

## Command-line tools

### `phelel` and `phelel-load`

These command-line tools are used to perform the steps 1 and 3 in
{ref}`phelel_workflow`. Usage of `phelel` and `phelel-load` commands are similar
to `phonopy` and `phonopy-load` commands in
[phonopy](https://phonopy.github.io/phonopy/) code for phonon calculation.

### `velph`

(see {ref}`velph_command`)

The `velph` command organizes the {ref}`phelel_workflow` by running its
sub-commands in a specific sequence. These `velph` sub-commands can perform the
following operations:

- Execute `phelel`.
- Generate VASP input files for the following calculations (required for the
subsequent electron-phonon interaction calculation):
- Dielectric constant
- Born effective charges
- Electronic band structure and density of states
- Generate VASP input files for phonon and lattice thermal conductivity
calculations using phonopy and phono3py.
## License

BSD-3-Clause.
Expand All @@ -66,6 +28,8 @@ BSD-3-Clause.
```{toctree}
:hidden:
install
velph
workflow
phelel-command
velph-command
changelog
```
7 changes: 7 additions & 0 deletions doc/phelel-command.md
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(phelel_command)=
# phelel command

These command-line tools are used to perform the steps 1 and 3 in {ref}`the
el-ph calculation workflow <workflow>`. Usage of `phelel` and `phelel-load`
commands are similar to `phonopy` and `phonopy-load` commands in
[phonopy](https://phonopy.github.io/phonopy/) code for phonon calculation.
13 changes: 13 additions & 0 deletions doc/velph.md → doc/velph-command.md
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Expand Up @@ -6,6 +6,19 @@ 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.

The `velph` command orchestrates el-ph calculation {ref}`workflow <workflow>` by
running its sub-commands in a specific sequence. These `velph` sub-commands can
perform the following operations:

- Execute `phelel`.
- Generate VASP input files for the following calculations (required for the
subsequent electron-phonon interaction calculation):
- Dielectric constant
- Born effective charges
- Electronic band structure and density of states
- Generate VASP input files for phonon and lattice thermal conductivity
calculations using phonopy and phono3py.

## Shell completion

Velph relies on [click](https://click.palletsprojects.com), and shell completion
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13 changes: 13 additions & 0 deletions doc/workflow.md
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(workflow)=
## Workflow of el-ph calculation

1. (Phelel) Generate supercell structures with atomic displacements from a given unit cell
2. (VASP) Run VASP calculations for the supercell structures to obtain local
potentials and PAW strengths under atomic displacements
3. (Phelel) Collect VASP results and computer derivatives of local potentials and PAW
strengths with respect to atomic displacements
4. (VASP) Run VASP with derivatives of local potentials and PAW strengths to
calculate electron-phonon interaction strengths and related properties, e.g.,
- Electrical conductivity
- Seebeck coefficient
- Electrical thermal conductivity

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