RepairΒΆ
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.
Usage:
pyprocar.repair(`PROCAR',`PROCAR-repaired')