OSZICAR
Variables
The table below details the correspondence between OSZICAR and OUTCAR:
OSZICAR | OUTCAR | Explanation | Details |
|---|---|---|---|
T | temperature | current temperature | |
E | ETOTAL | total energy | |
F | total free energy | ||
E0 | the energy for | ||
EK | EKIN | kinetic energy | |
SP | EPS | nose potential | the potential energy of the Nosé thermostat |
SK | ES | nose kinetic | the corresponding kinetic energy |
EKIN_LAT | kin. lattice | ||
TOTEN | ion-electron |
Parsing
Use johnkerl/miller (mlr) to parse the DKVP-like format and convert it to CSV:
cat OSZICAR | grep T= | awk '{$1= ""; print $0}' | sed -e "s/= /=/g" | sed -e "s/ /,/g" | mlr --ocsv cat > out.csv