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The error in calculating dielectric function with the HSE06

Posted: Thu Jul 02, 2015 4:46 pm
by VASP001
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.

Re: The error in calculating dielectric function with the HSE06

Posted: Thu Sep 12, 2024 8:45 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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