PARCHG file generation
Posted: Wed Oct 02, 2013 5:15 am
Hi all,
I have a doubt. I want to create the PARCHG file for my VB and CB.
-As usual, at first I do my SCF calculation.
-Then I do a NSCF (ICHARG=11,ISTART=1,NSW=0) for generating the bandstructure.
-What about PARCHG? Can I use the same INCAR file of NSCF calculation (ICHARG=11)
with the proper tags (KPUSE,IBAND...) or should I use WAVECAR and CHGCAR from SCF calculation? In other word which preconverged WAVECAR to use?
Thanks,
Giacomo
I have a doubt. I want to create the PARCHG file for my VB and CB.
-As usual, at first I do my SCF calculation.
-Then I do a NSCF (ICHARG=11,ISTART=1,NSW=0) for generating the bandstructure.
-What about PARCHG? Can I use the same INCAR file of NSCF calculation (ICHARG=11)
with the proper tags (KPUSE,IBAND...) or should I use WAVECAR and CHGCAR from SCF calculation? In other word which preconverged WAVECAR to use?
Thanks,
Giacomo