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
[moved] How one can determine conduction band minima accurately
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magnon963
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[moved] How one can determine conduction band minima accurately
Last edited by magnon963 on Fri Jan 20, 2012 7:02 am, edited 1 time in total.
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support_vasp
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Re: [moved] How one can determine conduction band minima accurately
Hi,
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