Question about OPTIC file
Posted: Thu Aug 29, 2013 6:48 pm
Dear VASP users,
I am trying to calculate the optical properties of TiO2. First, I ran a SCF calculation to get an initial CHGCAR. Then perform a non-selfconsistent calculation using (changing ICHARG to 11 to read the prevously calculated CHGCAR) with LOPTICS=.TRUE. and NPAR=1. With this run I was expecting OPTIC file. But I did not get it. I am using PAW_GGA pseudopotentials.
Also what I expect is after OPTIC file being generated, I can use the code optics.f to get the file EPS and JDOS.
Following is my INCAR file to generate OPTIC file.
SYSTEM = rutile
ISTART = 2 need
ICHARG = 11
LOPTICS= .TRUE.
NPAR = 1
LREAL=.FALSE.
ISPIN = 1
EDIFF = 0.0001
EDIFFG = -0.01
ENCUT = 500
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
#NGX=26
#NGY=26
#NGZ=42
IBRION = -1
#ISIF = 2
IALGO = 48
POTIM = 0.10
TEIN = 0.0
TEBEG = 0.0
TEEND = 0.0
ISMEAR = -5
SIGMA = 0.2
ISYM = 0
What is the wrong I am doing here?
Please suggest me to come over this problem.
Thank you.
hpaudel
I am trying to calculate the optical properties of TiO2. First, I ran a SCF calculation to get an initial CHGCAR. Then perform a non-selfconsistent calculation using (changing ICHARG to 11 to read the prevously calculated CHGCAR) with LOPTICS=.TRUE. and NPAR=1. With this run I was expecting OPTIC file. But I did not get it. I am using PAW_GGA pseudopotentials.
Also what I expect is after OPTIC file being generated, I can use the code optics.f to get the file EPS and JDOS.
Following is my INCAR file to generate OPTIC file.
SYSTEM = rutile
ISTART = 2 need
ICHARG = 11
LOPTICS= .TRUE.
NPAR = 1
LREAL=.FALSE.
ISPIN = 1
EDIFF = 0.0001
EDIFFG = -0.01
ENCUT = 500
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
#NGX=26
#NGY=26
#NGZ=42
IBRION = -1
#ISIF = 2
IALGO = 48
POTIM = 0.10
TEIN = 0.0
TEBEG = 0.0
TEEND = 0.0
ISMEAR = -5
SIGMA = 0.2
ISYM = 0
What is the wrong I am doing here?
Please suggest me to come over this problem.
Thank you.
hpaudel