VASP Utilities

Shell scripts and other code for helping with processing VASP input / output.

Repository contents:

• checkforce
• checkmag
• checkmurn
• get_potcar_list
• mkmurn
• mkpotcar
• mktrajectory
• murncalc
• parseDOSCARf.f90
• README

checkforce

Looks for OUTCAR in the current directory, and checks the most recently outputted set of forces against the convergence criterion.

For options use checkforce -h:

List force convergence from VASP OUTCAR

Optional arguments:
  -h, --help                  print this message

  -c, --convergence=CONV      set force convergence to CONV [this will override --outcar]
  -o, --outcar                read force convergence from OUTCAR 
  -v, --verbose               show convergence status for all atoms

Standard output:
remainder: < sum{force on atom - force convergence} / number of atoms >
maximum: < max non-converged forces >
not-opt: < number of non-converged forces > / < number of atoms >

checkmag

usage: checkmag.py [-h] [-o OUTCAR] [-t THRESHOLD]

optional arguments:
  -h, --help            show this help message and exit
  -o OUTCAR, --outcar OUTCAR
                        OUTCAR file to read from
  -t THRESHOLD, --threshold THRESHOLD
                        only report magnetic moments larger than this
                        threshold.

Python dependencies: pymatgen

checkmurn

Checks convergence for calculations running for a Murnaghan equation of state fit. Each subdirectory that begins with a numeral is treated as a lattice parameter label, and checkforce is called.

get_potcar_list.py

Utility script for listing all VASP pseudopotential subdirectories. The root directory for the pseudopotential set should be set in the POTCARDIR environment variable, e.g. in your .bashrc

export POTCARDIR=the/path/to/your/pseudopotentials/PBE54

usage: get_potcar_list.py [-h] [-l] [-c COLUMNS]

optional arguments:
  -h, --help            show this help message and exit
  -l, --list            Print the list of pseudopotentials as a formatted
                        list.
  -c COLUMNS, --columns COLUMNS
                        Set the number of columns for list output

If the -l flag is set without -c to set the number of columns, the output will automatically fit to the current terminal window.

mkmurn

deprecated
A complete Murnaghan equation of state fitting procedure can be found at https://github.com/bjmorgan/vasppy/blob/master/scripts/murnfit.py (part of vasppy).

mkpotcar

Requires POTCARDIR set as an environment variable. e.g. in your .bashrc add

export POTCARDIR=the/path/to/your/pseudopotentials/PBE54

Syntax is mkpotcar <P1> <P2> ..., where P1 and P2 (etc.) are names of pseudopotential directories in POTCARDIR.

If any of the requested directories are not found in POTCARDIR then get_potcar_list.py is called with the -l flag, to give a listing of the available pseudopotentials.

If get_potcar_list.py is in your path, then you can enable tab completion for valid pseudopotential directories by adding the following to your .bashrc:

_mkpotcar()
{
  _potcars=$(get_potcar_list.py)
  local cur
  COMPREPLY=()
  cur="${COMP_WORDS[COMP_CWORD]}"
  COMPREPLY=( $(compgen -W "${_potcars}" -- ${cur}) )

  return 0
}
complete -o nospace -F _mkpotcar mkpotcar

mktrajectory

Generates a .xyz formatted trajectory file from the sequence of ionic positions saved in OUTCAR. Requires POSCAR to read in the numbers of each ionic species.

murncalc

deprecated
A complete Murnaghan equation of state fitting procedure can be found at https://github.com/bjmorgan/vasppy/blob/master/scripts/murnfit.py (part of vasppy).

parseDOSCARf

parsedoscar is now a separate repository at https://github.com/bjmorgan/parsedoscar.

README.md

This file.