bjmorgan / Vasp Utilities
Programming Languages
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.