Wednesday, 3 October 2018

List of useful scripts to use while doing VASP calculations

1. Remove all the files except INCAR, POSCAR, POTCAR and KPOINTS (and a few more files)
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Reason for the Maximum index for Augmentation-charges (SET IRDMAX)" error in OUTCAR file: VASP Calculation.

 "The Maximum index for Augmentation-charges (SET IRDMAX)" error is most-likely due to parallelization issues.  To check this, try...