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scGW calculation problem related to LPEAD

Posted: Fri Sep 20, 2013 9:42 pm
by sheldon
I am running a calculation for a system which has a half-metallic behavior if using GGA while has a insulating behavior if using HSE06.

I am now using HSE wavefunctions to do scGW calculation using the follow tag in INCAR

ALGO = scGW
NELM = 3
NOMEGA = 64
PRECFOCK = normal
LOPTICS = .TRUE.
LPEAD = .TRUE.

The calculation finished just before the end of first loop. The error message shows:

optical routines
imaginary and real dielectric function
direction 1
DPSI_DK_BERRY: ERROR, S(k1,k2) is singular: k1= 0.0000 0.0000 0.0000 k2= 0.2000 0.0000 0.0000

I checked the vasp source code and it has something to do with pead.f. However, I don't know how to solve this problem. Could you help me fix this out?

Re: scGW calculation problem related to LPEAD

Posted: Tue Sep 10, 2024 2:34 pm
by support_vasp

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