Wavefunction 1D

This command is similar to rsgrad wav3d. The only difference is that wav1d integrates the wavefunction over specified plane, and produces the averaged one dimensional wavefunction.

It also supports all-electron reconstruction through --ae.

This command is useful when you are looking for image potential states.

Help Message

$ rsgrad wav1d --help
Plot wavefunction in realspace, then integrate over some plane, and save it as '.txt' file

Usage: rsgrad wav1d [OPTIONS]

Options:
  -w, --wavecar <WAVECAR>
          WAVECAR file name
          
          [default: ./WAVECAR]

  -s, --ispins [<ISPINS>...]
          Select spin index, starting from 1
          
          [default: 1]

  -k, --ikpoints [<IKPOINTS>...]
          Select kpoint index, starting from 1.
          
          You can input range directly: `-k 1..5 8..10`
          
          [default: 1]

  -b, --ibands [<IBANDS>...]
          Select band index, starting from 1.
          
          You can input range directly: `-b 5..10 14..19`

  -l, --list
          List the brief info of current WAVECAR

  -d, --detail
          Show the eigen values and band occupations of current WAVECAR.
          
          This flag should be used with `--list`

      --gamma-half <GAMMA_HALF>
          Gamma Half direction of WAVECAR. You need to set this to 'x' or 'z' when processing WAVECAR produced by `vasp_gam`
          
          [possible values: x, z]

      --poscar <POSCAR>
          POSCAR filename, required when reconstructing all-electron wavefunctions
          
          [default: ./POSCAR]

      --potcar <POTCAR>
          POTCAR filename, required when reconstructing all-electron wavefunctions
          
          [default: ./POTCAR]

      --ae
          Reconstruct the all-electron wavefunction density instead of using the pseudo-wavefunction

      --aecut <AECUT>
          AE energy cutoff in eV. Negative values mean |aecut| * pscut
          
          [default: -2]

      --txtout <TXTOUT>
          Specify the file name to be written with raw wav1d data
          
          [default: wav1d.txt]

      --htmlout <HTMLOUT>
          Specify the file name to be written with html wav1d data
          
          [default: wav1d.html]

      --axis <AXIS>
          Integration direction. e.g. if 'z' is provided, the XoY plane is integrated
          
          [default: z]
          [possible values: x, y, z]

      --to-inline-html
          Render the plot and print thw rendered code to stdout

      --show
          Open the browser and show the plot immediately

      --scale <SCALE>
          Scale the wavefunction
          
          [default: 10]

  -h, --help
          Print help (see more with '--help')

Example

The usage is similar to rsgrad wav3d, too.

$ rsgrad wav1d -b {20..27}
[2022-07-14T12:54:35Z INFO  rsgrad::commands::wav1d] Reading WAVECAR: "./WAVECAR"
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   20 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   24 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   22 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   23 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   21 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   26 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   27 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Processing spin 1, k-point   1, band   25 ...
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Writing to "wav1d.html"
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Writing to "wav1d.txt"
[2022-07-14T12:54:36Z INFO  rsgrad::commands::wav1d] Printing inline html to stdout ...
[2022-07-14T12:54:36Z INFO  rsgrad] Time used: 864.911523ms

Then produces

Note: The Fermi level is shiftted to 0.0 eV

All-Electron Reconstruction

rsgrad aewfc has been merged into rsgrad wav1d for 1D integrated output.

Use --ae --poscar POSCAR --potcar POTCAR to integrate the reconstructed all-electron density:

$ rsgrad wav1d --ae --poscar POSCAR --potcar POTCAR -b 20..27

Current limitation: --ae is not available for non-collinear WAVECAR.