i make INCAR for HSE06 but please see the INCAR file where i done mistake and send me your answer. In advance thank you for your helping.
ALGO = Fast
ISTART = 0
ICHARG =2
PREC = High
LREAL = .FALSE.
#IBRION = 2
ISIF =2
#NSW =100
POTIM = 0.5
EDIFFG = -0.01
ENCUT = 400
NELM=60
EDIFF = 1.0e-05
LWAVE = .TRUE.
LCHARG = .TRUE.
ISMEAR = 0
SIGMA = 0.2
LORBIT= 11
EMIN= -20
EMAX= 10
NEDOS=1000
LHFCALC= .TRUE.
HFSCREEN= 0.2
TIME= 0.4
PRECFOCK= FAST
GGA= PE
Hi Mohammad,
If you follow the recipe provided by the vasp manual, then you should first calculate charge using WAVECAR from the PBE-like calculation to speed up the process, before calculating electronic properties (DOS or EK). From the first glance of your INCAR, it looks like you are calculating everything. You might not get any error, but it might be painfully slow.
Mahesh
Hi Mahesh,
Thanks very much for your reply. I already find WAVECAR from the PBE-like calculation and then i find SCF calculation for compound by HSE06 method and want to see DOS but its band gap show the same as in GGA method so in this case i want to confirm the method is it correct or little bit error in INCAR file.
Everything looks good except the ISMEAR tag. Try ISMEAR= -5.
Give it a try.
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