Dielectric constant with pbe+u
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Dielectric constant with pbe+u
Dear all,
I am trying to calculate the macroscopic static dielectric tensor (with the aim to calculate Raman intensities) using LEPSILON = .TRUE..
My question is if it is possible to calculate the dielectric tensor using the GGA+U method or if this might create any problems?
Thank you in advance!
My INCAR is:
# Startparameter for this run
PREC = Accurate
GGA = PE #type of DFT functional
# PBE+U
LDAU = .TRUE. #switch on lda+u
LDAUTYPE = 2 #use approach of Dudarev (only U-J important)
LDAUL = 2 -1 #quantum numbers for which on site is added (1=p, 2=d, -1=no)
LDAUU = 7.00 0.00 #U-Value (effective on site coulomb interaction parameter)
LDAUJ = 0.00 0.00 #V-Value (effective on site exchange interaction parameter)
LDAUPRINT = 2 #controls verbosity
LASPH=.TRUE. #accounts for aspherical charge densities (recommended for GGA)
LMAXMIX = 4
Electronic Relaxation
ENCUT = 700 #size of the basis set: energy cut-off
EDIFF = 1E-08 #criterium for SCF convergence
LREAL = .FALSE. #real space projection
LEPSILON = .TRUE.
Ionic relaxation
EDIFFG = -1E-3 #Criterium for ionic optimization based on forces
DOS related values
ISMEAR = 0 #smearing algorithm
SIGMA = 0.01 #smearing parameter
I am trying to calculate the macroscopic static dielectric tensor (with the aim to calculate Raman intensities) using LEPSILON = .TRUE..
My question is if it is possible to calculate the dielectric tensor using the GGA+U method or if this might create any problems?
Thank you in advance!
My INCAR is:
# Startparameter for this run
PREC = Accurate
GGA = PE #type of DFT functional
# PBE+U
LDAU = .TRUE. #switch on lda+u
LDAUTYPE = 2 #use approach of Dudarev (only U-J important)
LDAUL = 2 -1 #quantum numbers for which on site is added (1=p, 2=d, -1=no)
LDAUU = 7.00 0.00 #U-Value (effective on site coulomb interaction parameter)
LDAUJ = 0.00 0.00 #V-Value (effective on site exchange interaction parameter)
LDAUPRINT = 2 #controls verbosity
LASPH=.TRUE. #accounts for aspherical charge densities (recommended for GGA)
LMAXMIX = 4
Electronic Relaxation
ENCUT = 700 #size of the basis set: energy cut-off
EDIFF = 1E-08 #criterium for SCF convergence
LREAL = .FALSE. #real space projection
LEPSILON = .TRUE.
Ionic relaxation
EDIFFG = -1E-3 #Criterium for ionic optimization based on forces
DOS related values
ISMEAR = 0 #smearing algorithm
SIGMA = 0.01 #smearing parameter
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- Global Moderator
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Re: Dielectric constant with pbe+u
Hi,
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