Monday, May 23, 2011

HSE calculation using VASP

Self-consistent calculation
ISTART = 1
ICHARG = 1

#PREC = High
LREAL = .FALSE. #Auto
#ISIF=3

EDIFF = 1E-04 stopping-criterion for ELM

IBRION = 1
EDIFFG = -0.01 #eV/A
NSW = 1024

#IALGO = 38

#LWAVE=.FALSE.

ISMEAR = 0 #-5
SIGMA = 0.01 #0.05

LHFCALC = .TRUE.
HFSCREEN = 0.20
ALGO = N
TIME = 0.4

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