Problem with Spin polarized DOS calculation

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bikash
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Joined: Tue Jul 19, 2011 7:44 pm

Problem with Spin polarized DOS calculation

#1 Post by bikash » 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.
Last edited by bikash on Wed Jul 20, 2011 7:00 pm, edited 1 time in total.

kambiz
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Problem with Spin polarized DOS calculation

#2 Post by kambiz » Thu Jul 21, 2011 10:52 am

If NSW is 0, so there is no ionic relaxation and there is no IBRION = 2.

and why are using ISYM = 1??

Cheers
Last edited by kambiz on Thu Jul 21, 2011 10:52 am, edited 1 time in total.

bikash
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Posts: 3
Joined: Tue Jul 19, 2011 7:44 pm

Problem with Spin polarized DOS calculation

#3 Post by bikash » Thu Jul 21, 2011 5:28 pm

Since NSW=0, it does not matter whatever value is given to ISYM. However, problem must be somewhere else. I am unable to figure our.
Last edited by bikash on Thu Jul 21, 2011 5:28 pm, edited 1 time in total.

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