Optical Properties
Posted: Wed Jul 21, 2010 9:41 pm
Hi Vasp users,
I am trying to calculate some optical properties. I used LOPTICS = . TURE. , NPAR=1 for PAW potential. Vasp generated the OPTIC file but It was empty. Nothing was written in OPTIC file. I am really confused, is it a binary file or my calculation is wrong? Following is my INCAR file.
ISTART = 2 # 0 start fr. scratch, no wavefunction WAVECAR need
ICHARG = 11 # 2 start fr. scratch,
# 1 read from CHGCAR,
# 0 Calculate from WAVE function
# 11 read charge density from CHGCAR and keep constant during the subsequent run
#NEDOS = 2000
#NBANDS = 60
LOPTICS = .TRUE.
NPAR=1
LREAL = .FALSE. # reciprocal space projection scheme .FALSE.
# automatic real space projection scheme AUTO?
ISPIN = 1 # non spin polarized calculations 1
# spin polarized calculations 2
EDIFF = 0.0001 # Convergency of ELECTRONIC iteration
EDIFFG = -0.01 # Convergency of IONIC iteration
# "-" mean the condition for FORCE
ENCUT = 500 # Energy cuttoff, need to test your value
LWAVE = .TRUE. # Save wavefunction WAVECAR or not
LCHARG = .TRUE. # Save CHGCAR charge density
NELM = 200 # Maximum number of electronic iteration
NSW = 0 # maximum number of ionic iteration
# 0 or 1 mean there is no relaxation (fix everything)
#NGX=26
#NGY=26
#NGZ=42
IBRION = -1 # -1 Ions won't move
# 2 Do relaxation, ions will move after every ionic iteration
#ISIF = 2 # stress, relaxation, volume change
IALGO = 48
POTIM = 0.10 # time step for ionic-motion
TEIN = 0.0 # initial temperature
TEBEG = 0.0
TEEND = 0.0 # temperature during run
ISMEAR = -5 # 0 gaussian smearing
# -5 tetrahedron method
SIGMA = 0.2 # Width of smearing
ISYM = 0
Thank you for your help.
Cheers,
hpaudel
I am trying to calculate some optical properties. I used LOPTICS = . TURE. , NPAR=1 for PAW potential. Vasp generated the OPTIC file but It was empty. Nothing was written in OPTIC file. I am really confused, is it a binary file or my calculation is wrong? Following is my INCAR file.
ISTART = 2 # 0 start fr. scratch, no wavefunction WAVECAR need
ICHARG = 11 # 2 start fr. scratch,
# 1 read from CHGCAR,
# 0 Calculate from WAVE function
# 11 read charge density from CHGCAR and keep constant during the subsequent run
#NEDOS = 2000
#NBANDS = 60
LOPTICS = .TRUE.
NPAR=1
LREAL = .FALSE. # reciprocal space projection scheme .FALSE.
# automatic real space projection scheme AUTO?
ISPIN = 1 # non spin polarized calculations 1
# spin polarized calculations 2
EDIFF = 0.0001 # Convergency of ELECTRONIC iteration
EDIFFG = -0.01 # Convergency of IONIC iteration
# "-" mean the condition for FORCE
ENCUT = 500 # Energy cuttoff, need to test your value
LWAVE = .TRUE. # Save wavefunction WAVECAR or not
LCHARG = .TRUE. # Save CHGCAR charge density
NELM = 200 # Maximum number of electronic iteration
NSW = 0 # maximum number of ionic iteration
# 0 or 1 mean there is no relaxation (fix everything)
#NGX=26
#NGY=26
#NGZ=42
IBRION = -1 # -1 Ions won't move
# 2 Do relaxation, ions will move after every ionic iteration
#ISIF = 2 # stress, relaxation, volume change
IALGO = 48
POTIM = 0.10 # time step for ionic-motion
TEIN = 0.0 # initial temperature
TEBEG = 0.0
TEEND = 0.0 # temperature during run
ISMEAR = -5 # 0 gaussian smearing
# -5 tetrahedron method
SIGMA = 0.2 # Width of smearing
ISYM = 0
Thank you for your help.
Cheers,
hpaudel