Problem with Spin polarized DOS calculation
Posted: Wed Jul 20, 2011 7:00 pm
I beg to draw you attention here:
Step 1. I got the spin polarized CHGCAR and WAVECAR with ISPIN=2 and MAGMOM values.
Step 2. To calculate SP-DOS, I use the CHGCAR and WAVECAR produced in step 1 with the INCAR file given below:
ISTART = 1
ICHARG = 11
INIWAV = 1
ENCUT = 400
NWRITE = 1
LWAVE = F
LCHARG= F
NBANDS = 170
ISPIN = 2
MAGMOM = 9*1 9*-1 8*1 8*-1 4*1 4*-1 8*1 8*-1 1 -1 1 -1
#Electron Relaxation
EDIFF = 1E-5
NELM = 60
#NELMDL = -9
GGA = 91
IALGO = 48
LDIAG = T
LREAL = F
#DOS Related
ISMEAR = 1 # type of fermi function approximation: Deafult val.
SIGMA = 0.2 # smearing (pseudo kT) for fermi fun approx: Default val
VOSKOWN = 1 # Algorythm correlation part of exchange energy
#Ionic Relaxation
NSW = 0
EDIFFG = -5.0E-3
NBLOCK = 1
KBLOCK = 0
ISIF = 2
IBRION = 2
ISYM = 1
IWAVPR = 1
LCORR = T
LORBIT = 11
It gives absurd result.
Step 1. I got the spin polarized CHGCAR and WAVECAR with ISPIN=2 and MAGMOM values.
Step 2. To calculate SP-DOS, I use the CHGCAR and WAVECAR produced in step 1 with the INCAR file given below:
ISTART = 1
ICHARG = 11
INIWAV = 1
ENCUT = 400
NWRITE = 1
LWAVE = F
LCHARG= F
NBANDS = 170
ISPIN = 2
MAGMOM = 9*1 9*-1 8*1 8*-1 4*1 4*-1 8*1 8*-1 1 -1 1 -1
#Electron Relaxation
EDIFF = 1E-5
NELM = 60
#NELMDL = -9
GGA = 91
IALGO = 48
LDIAG = T
LREAL = F
#DOS Related
ISMEAR = 1 # type of fermi function approximation: Deafult val.
SIGMA = 0.2 # smearing (pseudo kT) for fermi fun approx: Default val
VOSKOWN = 1 # Algorythm correlation part of exchange energy
#Ionic Relaxation
NSW = 0
EDIFFG = -5.0E-3
NBLOCK = 1
KBLOCK = 0
ISIF = 2
IBRION = 2
ISYM = 1
IWAVPR = 1
LCORR = T
LORBIT = 11
It gives absurd result.