optical properties using random phase approximation Method
Posted: Sat Apr 24, 2021 7:47 pm
Dear Users
I want to calculate optical properties using RPA method. In IPA calculations, the OUTCAR file contains frequency dependent function. But while coping with WAVECAR and WAVEDAR file from IPA calculations I have tried to calculate RPA based optical properties but I have observed zero values in real and imag part of dielectric functions.
ICAR for IPA Calculations:
ALGO = Exact
NBANDS = 64
LOPTICS = .TRUE.
CSHIFT = 0.100
NEDOS = 2000
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
NGX = 80
NGY = 48
NGZ =384
while for RPA calculation after coping WAVECAR and WAVEDAR file from IPA folder
ALGO = CHI
NBANDS = 64 (Take the same number of bands in the previous step)
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
LWAVE = .FALSE.
LCHARG = .FALSE.
! LRPA = .FALSE. (Set .FALAE. to include contributions from DFT exchange and correlation)
OUTCAR file is attached.
I want to calculate optical properties using RPA method. In IPA calculations, the OUTCAR file contains frequency dependent function. But while coping with WAVECAR and WAVEDAR file from IPA calculations I have tried to calculate RPA based optical properties but I have observed zero values in real and imag part of dielectric functions.
ICAR for IPA Calculations:
ALGO = Exact
NBANDS = 64
LOPTICS = .TRUE.
CSHIFT = 0.100
NEDOS = 2000
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
NGX = 80
NGY = 48
NGZ =384
while for RPA calculation after coping WAVECAR and WAVEDAR file from IPA folder
ALGO = CHI
NBANDS = 64 (Take the same number of bands in the previous step)
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
LWAVE = .FALSE.
LCHARG = .FALSE.
! LRPA = .FALSE. (Set .FALAE. to include contributions from DFT exchange and correlation)
OUTCAR file is attached.