PARCHG file generation
Moderators: Global Moderator, Moderator
-
- Full Member
- Posts: 122
- Joined: Tue Mar 10, 2009 2:04 am
PARCHG file generation
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
Last edited by giacomo giorgi on Wed Oct 02, 2013 5:15 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: PARCHG file generation
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP