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[moved] How one can determine conduction band minima accurately

Posted: Fri Jan 20, 2012 7:02 am
by magnon963
Dear Admin and VASP users,

Is it possible to determine conduction band minima accurately using VASP. I'm doing calculation HSE+SOC for a zero gap material. Valance band Maxima touches Fermi energy but conduction
band minima shows 1 eV bad-gap !!!

My INCAR file

===========================
ISTART = 1
ICHARG = 2
ISYM = -1
ISMEAR = 2
SIGMA = 0.1
LSORBIT= .TRUE.
SAXIS = 0 1 0
ISPIN = 2
MAGMOM = 4*0 4*0.1 4*0 0 1.5 0 11*0 11*0.1 11*0
NELM = 180
NELMDL = 6
NELMIN = 0
NSW = 0
IBRION = -1
ISIF = 2
EDIFF = 0.0005
ENCUT = 350
NBANDS = 120
IALGO = 38
LHFCALC= .TRUE.
HFSCREEN= 0.2
TIME = 0.4
NWRITE = 3
PRECFOCK= F
ALGO = D
INIMIX = 0
AMIX = 0.1
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
MAXMIX = -10
LMAXMIX= 6
===================================================

IS there some way to reduce this band-gap?

best regards,
PS

Re: [moved] How one can determine conduction band minima accurately

Posted: Thu Sep 12, 2024 7:14 am
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