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Dielectric constant with pbe+u

Posted: Thu Mar 23, 2017 11:56 am
by SvenM
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

Re: Dielectric constant with pbe+u

Posted: Thu Sep 12, 2024 6:56 am
by support_vasp

Hi,

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