vaspup2.0

Live Software Repository: https://github.com/kavanase/vaspup2.0

A collection of bash scripts to efficiently generate and analyse VASP convergence-testing calculations. The original vaspup was developed by Alex Ganose for ground-state energy convergence testing and POTCAR generation.

vaspup2.0 Functionality includes
Convergence testing of ground-state energy with respect to ENCUT (plane wave kinetic energy cutoff) (i.e. basis set size) and k-point density (specified in the KPOINTS file).
Convergence testing of atomic forces with respect to ENCUT (plane wave kinetic energy cutoff)(i.e. basis set size) and k-point density (specified in the KPOINTS file), which uses the checkforce script written by Dr Ben Morgan 🙌
Convergence testing of 
 (ionic contribution to the static dielectric constant 
) with respect to ENCUT and k-point density, calculated with Density Functional Perturbation Theory (DFPT).
Convergence testing of 
 (optical / high-frequency dielectric constant) with respect to NBANDS, calculated with using the method of Furthmüller et al. (LOPTICS = True).