VASPUP

This is an old collection of scripts from 2014 to help set up VASP calculations. The functionality has mostly been superceded by other packages such as materials-toolbox and kgrid. These scripts are only kept here for posterity.

Usage

POTCAR generation

The generate-potcar script can be used to generate a VASP POTCAR file, based on an input POSCAR. If the current directory contains a POSCAR file, simply run:

generate-potcar

and the script will prompt you about which potentials you would like to use. Alternatively, a POSCAR file can be specified as follows:

generate-potcar MgO/POSCAR

In order to enable this functionality, the VASP_POTENTIALS environment variable must be set (see Installation for more details).

Convergence Testing

The main functionality of this package is for quickly setting up a series of folders for convergence testing. To achieve this, create a folder called input containing INCAR, KPOINTS POSCAR, and POTCAR files, in addition to a CONFIG file. An example CONFIG file is provided in the config directory (NOTE: It must be renamed from CONVERGE to CONFIG). The directory structure should match the below:

./<run script from here>
./input
    /INCAR
    /KPOINTS
    /POSCAR
    /POTCAR
    /CONFIG

Customise the CONFIG file as you wish, the run the generate-converge excutable from the folder below the input directory. A series of folders will be created, with the settings modified to match the folder names.

Once the calculations have finished running, the data-converge script can be used to extract the total energies from the VASP output. The data-converge script should be run separately within the folders named kpoint_converge and cutoff_converge.

SOD Scripts

There are several scripts to help with automating the Site-Occupancy Disorder package but I can't remember what these do exactly. I probably wouldn't go near them if I were you.

Installation

Installation is simple, just update your path to include the location of the bin folder. E.g. Edit your ~/.bashrc file to include:

export PATH="${HOME}/path/to/vaspup/bin:${PATH}"

To enable the POTCAR functionality, you should also set the VASP_POTENTIALS environment variable to point to your potentials directory. E.g. Edit your ~/.bashrc file to include:

export VASP_POTENTIALS="${HOME}/path/to/potentials"

Disclaimer

This program is not affiliated with VASP. This program is made available under the MIT License; you are free to modify and use the code, but do so at your own risk.