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atztogo committed Jan 9, 2025
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21 changes: 16 additions & 5 deletions doc/velph-subcommands.md
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,8 @@ The following subcommands must be executed in the directory containing the
properly organized relative to the current directory where `velph.toml` is
located.

A typical workflow of velph subcommands for transport property calculation is illustrated below.
A typical workflow of velph subcommands for transport property calculation is
illustrated below.

```{mermaid}
graph LR
Expand Down Expand Up @@ -274,17 +275,18 @@ VASP input files were generated in "transport".

### `velph transport plot`

#### `velph transport plot transport`

The following command opens a graphical window that contains plots of transport
properties in `vaspout.h5`.

```bash
% velph transport plot transport
```

The following command opens a graphical window that displays eigenvalues in the
Brillouin zone with non-zero and non-one occupations. The eigenvalues are
obtained from `vaspout.h5`, and their occupations are calculated based on the
temperature and Fermi level specified through the command options.
#### `velph transport plot eigenvalues`

The following command opens a graphical window that displays eigenvalues in the Brillouin zone with non-zero and non-one occupations. These eigenvalues are obtained from `vaspout.h5`, and their occupations are computed based on the temperature and Fermi level specified through the command options.

```bash
% velph transport plot eigenvalues
Expand All @@ -294,6 +296,15 @@ No eigenvalues to plot.
% velph transport plot eigenvalues --mu 4
```

This subcommand requires pre-calculated eigenvalues, Fermi levels, and input
parameters such as temperatures. However, electron-phonon calculation results
are not necessary. If the goal is to visualize Fermi surface pockets on a
k-point grid, it is recommended to run the electron-phonon calculation using
`ELPH_SCATTERING_APPROX=CRTA` to generate the required `vaspout.h5` file
efficiently.

#### `velph transport plot selfenergy`

The following command opens a graphical window that displays Fan self-energies.

```bash
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8 changes: 0 additions & 8 deletions src/phelel/velph/cli/transport/plot/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -114,21 +114,13 @@ def cmd_plot_transport(vaspout_filename: str, save_plot: bool):
default=None,
help=("Index of temperature. (tid: int, default=None)"),
)
@click.option(
"--nid",
nargs=1,
type=int,
default=None,
help=("Index of N. (nid: int, default=None)"),
)
@click.help_option("-h", "--help")
def cmd_plot_eigenvalues(
vaspout_filename: str,
temperature: float,
cutoff_occupancy: float,
mu: Optional[float],
tid: Optional[int],
nid: Optional[int],
):
"""Show eigenvalues in transports."""
args = _get_f_h5py_and_plot_filename(
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