VASP OUTCAR

OUTCAR VASP Wiki

This is the main output file of the VASP calculation. Below will list certain values we want from the VASP calculation and the grep command to get them.

Total energy

grep "free energy" OUTCAR

The total energy value is in units of eV.

Number of KPOINTS

grep "irreducible k-points:" OUTCAR

For Γ-point, this value will be 1.

Volume of Unit Cell

grep "volume of cell :" OUTCAR

The volume of the unit cell is in units of cubic angstroms \(\text{Å}^3\).

Total Time of VASP Calculation

grep "Elapsed time (sec):" OUTCAR

The elapsed time unit is given in seconds.

OUTCAR Values Collection Script

You can use Jeremy's script to collect these values mentioned above.

alias vasp_energy='/home/jerschro/conda/bin/python3 /home/jerschro/Scripts/vasp/read_outcars_ssh.py'

Below is the help output of vasp_energy.

hpc-login-node:$ vasp_energy -h
usage: vasp_energy [-h] [-f FILENAME] [-e] [-k] [-v] [-t] [-a SORTHIGH] [-d SORTLOW]

finds values from OUTCAR files

options:
  -h, --help            show this help message and exit
  -f FILENAME, --filename FILENAME
                        if the outcarfile has a different file name
  -e, --energy          turn off energy value print out
  -k, --kpoints         turn on kpoint values print out
  -v, --volume          turn on volume values print out
  -t, --time            turn on time values print out
  -a SORTHIGH, --sorthigh SORTHIGH
                        sort highest value first
  -d SORTLOW, --sortlow SORTLOW
                        sort lowest value first

written by jeremy schroeder 2-27-2024