Repair#

This utility is used to repair the ill-formatting of the PROCAR file due to the erroneous file handling in Fortran, particularly in a VASP calculation. This prevents issues arising from the lack of white space between a number and a negative sign, for instance 0.000000-0.5000000. Typically, pyprocar.repair() is recommended to be applied before using any other utility. Setting permissive=True during plotting will achieve this too.

Usage:

pyprocar.repair('PROCAR','PROCAR-repaired')
pyprocar.scripts.scriptRepair.repair(infile: str, outfile: str)[source]#

This module calls ProcarRepair to repair the PROCAR file.

Parameters:

  • infile (str) – The input filename

  • outfile (_type_) – The output filename