[Wien] Problem Regarding SLATER Calculations

apande at iitk.ac.in apande at iitk.ac.in
Wed Jun 28 14:31:38 CEST 2017


The following scf files were created in the directory:

case.scf
case.scf0
case.scfm
case.scf1dn
case.scf1up
case.scf2dn
case.scf2up
case.scfcdn
case.scfcup
case.scf0_grr

The band gap was read from case.scf2up or case.scf2dn (both had same values)

With Regards
Aditya Pande



More information about the Wien mailing list