I have do some test based on the HSE06 and B3LYP ,for example
Si SiC GaAs ,and ZnO ,TiO2. And the system like Si and SiC ,the comptation of static and band is very fast ,but the time is especiall long for the rest ones ,especially for the computation of the band .My INCAR is as follows :
Staic :
# Startparameter for this run:
ISPIN = 2
ISTART = 0
ICHARG = 2
NWRITE = 2
PREC = Normal
# Electronic Relaxation
ENCUT = 400.0
LREAL = AUTO
EDIFF = 1E-04
NELM = 80
NELMIN = 5
# Ionic relaxation
EDIFFG = -1E-02
NSW = 0
POTIM = 0.50
IBRION = -1
ISIF = 2
ISYM = 2
# DOS related values:
ISMEAR = 0; SIGMA = 0.20
# Electronic relaxation 2 (details)
ALGO = Normal
# Write flags
LWAVE =.TRUE.
LCHARG =.FALSE.
LORBIT = 11
NBANDS=48
# Accelorate computation
NSIM = 4
NPAR = 64
LPLANE =.TRUE.
LSCALU =.FALSE.
MAXMIX = 80
# Exchange correlation treatment:
LHFCALC = .TRUE.
HFSCREEN = 0.2
AEXX = 0.25
AGGAX = 0.75
ALDAC = 1.0
AGGAc = 1.0
ENCUTFOCK= 0
LMAXFOCK= 4
NKRED = 2
TIME = 0.4
Band like this :
# Startparameter for this run:
ISPIN = 2
ISTART = 0
ICHARG = 2
NWRITE = 2
PREC = Normal
# Electronic Relaxation
ENCUT = 400.0
LREAL = AUTO
EDIFF = 1E-04
NELM = 80
NELMIN = 5
# Ionic relaxation
EDIFFG = -1E-02
NSW = 0
POTIM = 0.50
IBRION = 1
ISIF = 2
ISYM = 2
# DOS related values:
ISMEAR = 0; SIGMA = 0.20
# Electronic relaxation 2 (details)
ALGO = Normal
# Write flags
LWAVE =.TRUE.
LCHARG =.FALSE.
LORBIT = 11
NBANDS=48
# Accelorate computation
NSIM = 4
NPAR = 64
LPLANE =.TRUE.
LSCALU =.FALSE.
MAXMIX = 80
# Exchange correlation treatment:
LHFCALC = .TRUE.
HFSCREEN = 0.2
AEXX = 0.25
AGGAX = 0.75
ALDAC = 1.0
AGGAc = 1.0
ENCUTFOCK= 0
LMAXFOCK= 4
# NKRED = 2
TIME = 0.4
KPOINTS is like this :
Automatically generated mesh
56
Reciprocal lattice
0.05000000000000 0.05000000000000 0.12500000000000 8
0.15000000000000 0.05000000000000 0.12500000000000 16
0.25000000000000 0.05000000000000 0.12500000000000 16
0.35000000000000 0.05000000000000 0.12500000000000 16
0.45000000000000 0.05000000000000 0.12500000000000 16
0.15000000000000 0.15000000000000 0.12500000000000 8
0.25000000000000 0.15000000000000 0.12500000000000 16
0.35000000000000 0.15000000000000 0.12500000000000 16
0.45000000000000 0.15000000000000 0.12500000000000 16
0.25000000000000 0.25000000000000 0.12500000000000 8
0.35000000000000 0.25000000000000 0.12500000000000 16
0.45000000000000 0.25000000000000 0.12500000000000 16
0.35000000000000 0.35000000000000 0.12500000000000 8
0.45000000000000 0.35000000000000 0.12500000000000 16
0.45000000000000 0.45000000000000 0.12500000000000 8
0.05000000000000 0.05000000000000 0.37500000000000 8
0.15000000000000 0.05000000000000 0.37500000000000 16
0.25000000000000 0.05000000000000 0.37500000000000 16
0.35000000000000 0.05000000000000 0.37500000000000 16
0.45000000000000 0.05000000000000 0.37500000000000 16
0.15000000000000 0.15000000000000 0.37500000000000 8
0.25000000000000 0.15000000000000 0.37500000000000 16
0.35000000000000 0.15000000000000 0.37500000000000 16
0.45000000000000 0.15000000000000 0.37500000000000 16
0.25000000000000 0.25000000000000 0.37500000000000 8
0.35000000000000 0.25000000000000 0.37500000000000 16
0.45000000000000 0.25000000000000 0.37500000000000 16
0.35000000000000 0.35000000000000 0.37500000000000 8
0.45000000000000 0.35000000000000 0.37500000000000 16
0.45000000000000 0.45000000000000 0.37500000000000 8
0.0 0.0 0.0 0
0.1 0.1 0.0 0
0.2 0.2 0.0 0
0.3 0.3 0.0 0
0.4 0.4 0.0 0
0.5 0.5 0.0 0
0.5 0.5 0.1 0
0.5 0.5 0.2 0
0.5 0.5 0.3 0
0.5 0.5 0.4 0
0.5 0.5 0.5 0
0.5 0.4 0.5 0
0.5 0.3 0.5 0
0.5 0.2 0.5 0
0.5 0.1 0.5 0
0.5 0.0 0.5 0
0.4 0.0 0.5 0
0.3 0.0 0.5 0
0.2 0.0 0.5 0
0.1 0.0 0.5 0
0.0 0.0 0.5 0
0.0 0.0 0.4 0
0.0 0.0 0.3 0
0.0 0.0 0.2 0
0.0 0.0 0.1 0
0.0 0.0 0.0 0
Any suggestion ! Because I cant't keep my temper about it .
Thank you !
The problem about the HSE06/B3LYP
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VASP001
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The problem about the HSE06/B3LYP
Last edited by VASP001 on Sat May 22, 2010 11:43 pm, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: The problem about the HSE06/B3LYP
Hi,
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