The error in calculating dielectric function with the HSE06

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VASP001
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The error in calculating dielectric function with the HSE06

#1 Post by VASP001 » Thu Jul 02, 2015 4:46 pm

The error is as followed:
internal error in SET_CORE_WF: core electrons incorrect 56.0000000000000 62.0000000000000

The INCAR is like this :

SYSTEM = C H

#Startparameter for this run:
PREC = Normal
ISTART = 0
ISPIN = 1
ICHARG = 2
LORBIT = 11
#Electronic Relaxation
ENCUT = 400
NELM = 200; NELMIN= 6; NELMDL= -5
EDIFF = 1E-6
LREAL = F
ALGO = Normal

#Ionic relaxation
EDIFFG = -1E-2
NSW = 0
IBRION = -1
ISIF = 2
ISYM = 0
POTIM = 0.2

#DOS related values
#EMIN = 10.00; EMAX =-10.00
ISMEAR = 0
SIGMA = 0.05

#Write flags
LWAVE = F
LCHARG = F

NWRITE = 0

#HSE06
#AEXX=0.21
#AGGAX=0.79
#AGGAC=1.0
#ALDAC=1.0
#LHFCALC=.TRUE.
#HFSCREEN=0.2
#LMAXFOCK=4

#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
#Optical properties
LOPTICS = .TRUE.
NBANDS = 460
NEDOS = 6000
NPAR = 24

#HSE06 parameter
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Normal
TIME = 0.4
PRECFOCK = L

Kpoints is as followed:

Automatically generated mesh
0
Monkhost-pack
2 2 2
1 1 1


What's the matter? Waiting for your reply.

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Re: The error in calculating dielectric function with the HSE06

#2 Post by support_vasp » Thu Sep 12, 2024 8:45 am

Hi,

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