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.
The error in calculating dielectric function with the HSE06
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VASP001
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support_vasp
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Re: The error in calculating dielectric function with the HSE06
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