My Community

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

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.

Best wishes,

VASP