scGW calculation problem related to LPEAD
Posted: Fri Sep 20, 2013 9:42 pm
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?
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?