Hi all,
I am using 5.3.5 and doing G0W0 calculation. I am seeing not much difference in the LOCPOT file that is generated between a pre-G0W0 i.e. a GGA run and the G0W0 run.
Q. Are the LOCPOT files i.e. electrostatic potentials are updated [using the same method as for GGA] appropriately when G0W0 calculations are done?
Thank you.
LOCPOT from G0W0
Moderators: Global Moderator, Moderator
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: LOCPOT from G0W0
If only the electrostatic contributions of LOCPOT are evaluated, the results of GGA and G0W0 are identical.
If the XC contributions are included (=default in vasp5, but LVHAR should be set)
there are some minor discrepancies, probably due to minor differences in the correlation
(but they are so small, that it is difficult to judge whether this really is physics or just numerical accuracy).
If the XC contributions are included (=default in vasp5, but LVHAR should be set)
there are some minor discrepancies, probably due to minor differences in the correlation
(but they are so small, that it is difficult to judge whether this really is physics or just numerical accuracy).