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.
optical properties using random phase approximation Method
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optical properties using random phase approximation Method
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- Global Moderator
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Re: optical properties using random phase approximation Method
Please upload all the neccessary files according to the forum guidelines, so that we can better analyze your calculations.
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- Posts: 26
- Joined: Wed Mar 11, 2020 12:30 pm
- License Nr.: 20-0027
- Location: Pakistan
Re: optical properties using random phase approximation Method
Files are attached.
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- Global Moderator
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Re: optical properties using random phase approximation Method
I reran your calculation using VASP.6.2 and got an error in the ALGO=CHI step with your setup.
Then I tried using a gamma centered KPOINTS file and the calculation worked properly (although I used a reduced k mesh).
So please try using a gamma centered KPOINTS file.
Also do the calculation in three steps:
First ALGO=NORMAL
Second ALGO=EXACT (with ISTART=1).
Third ALGO=CHI.
Then I tried using a gamma centered KPOINTS file and the calculation worked properly (although I used a reduced k mesh).
So please try using a gamma centered KPOINTS file.
Also do the calculation in three steps:
First ALGO=NORMAL
Second ALGO=EXACT (with ISTART=1).
Third ALGO=CHI.