HSE06 calculation for 2D materials

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HSE06 calculation for 2D materials

Postby ashima29 » Fri Jun 22, 2018 2:05 pm

I am trying to calculate the HSE06 band structure ,but on doing the scf step in the HSE calculation after the PBE calculations the energies of my struture are coming out to be highly positive, however the PBE results were fine (energies were negative). The INCAR I am using is the following :

SYSTEM= Materials
ISTART =1
ISPIN=1

#Electronic Relaxation
ISMEAR = 0
SIGMA = 0.05
NELM = 60
EDIFF = 1E-05
LORBIT=10
NEDOS=2000
IVDW = 1

# HSE calculations:
LHFCALC = T
HFSCREEN = 0.2
ALGO = Damped
AEXX = 0.25
TIME = 0.4
PRECFOCK= normal

# Global parameter
LREAL=.FALSE.
PREC= N
LWAVE= F
LCHARG =F
IDIPOL = 3
LDIPOL = .TRUE.
LVTOT = .TRUE.
LVDW = .TRUE.

I am using the 9X9X1 K-mesh for the scf calculation.
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