check_geoopt.py

This script checks the progress of a VASP geometry optimization. It prints out the energy, number of SCF cycles, average and maximum force, volume of the unit cell, and the magnetization (for spin-polarized calcuations, ISPIN = 2).

To execute it, simply type

check_geoopt.py OUTCAR

It prints the mentioned information for each ionic update step on screen and further writes a file names check_geoopt.log, which can be used to visualize the convergence behavior.

Special feature of the script is that only degrees of freedom activated for dynamics are considered for the determination of the maximum force component, which helps in judging how well the relevant parts of the system already are converged.

The script can further be used to monitor a VASP AIMD or ML-FF MD calculation, to check whether the potential energy or the volume show any systematic shifts.