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.

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

Help Message

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

USAGE:
    rsgrad wav1d [OPTIONS]

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

    -b, --ibands <IBANDS>...
            Select band index, starting from 1

    -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]

    -h, --help
            Print help information

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

    -k, --ikpoints <IKPOINTS>...
            Select kpoint index, starting from 1
            
            [default: 1]

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

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

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

        --show
            Open the browser and show the plot immediately

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

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

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

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