DOSCAR issue

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dmazumdar

DOSCAR issue

#1 Post by dmazumdar » Thu May 09, 2013 5:57 pm

Hi,

I am experiencing a weird thing which i did not notice before. For this last calculation, I find that my DOSCAR file has DOS only upto 6eV above Ef, even though EMAX in INCAR is set at 20 eV above Ef. Rest is all zero DOS. I am expecting unoccupied states to appear much above this energy (bands are showing them), but not sure how to get them in DOS. Any tips will be appreciated...My INCAR is as follows:

SYSTEM = BFO_R3C_Rom (VASP)

PREC = high
ENCUT = 500.000
IBRION = -1
NSW = 00
ISIF = 2 % only internal relaxation
ALGO = Normal (Davidson and RMM-DIIS)
NELM = 100
NELMIN = 4
EDIFF = 5.0e-05
EDIFFG = -0.001
VOSKOWN = 1
NBLOCK = 1
ISPIN = 2
MAGMOM = 0 0 3 -3 0 0 0 0 0 0
INIWAV = 1
ISTART = 0
ICHARG = 1 % chargecar from U=5.0
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = -5
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.46 1.2 1.55
LORBIT = 11

LPLANE=.TRUE.
NPAR=8
NSIM=4

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 2 -1
LDAUU = 0 5.5 0
LDAUJ = 0 0.0 0
LDAUPRINT = 1
LMAXMIX = 4


EMIN=-30.0
EMAX=25.0
NEDOS=3500
Last edited by dmazumdar on Thu May 09, 2013 5:57 pm, edited 1 time in total.

tilak
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Joined: Thu Sep 09, 2010 1:40 pm

DOSCAR issue

#2 Post by tilak » Fri May 10, 2013 8:27 am

grep NELECT and NBANDS in your OUTCAR.......you will see NBANDS will be nealy 20-25% larger than the 1/2*NELECT

So, if you need more unoccupied bands just increase the NBANDS to double or triple .......Check how much is suitable for your system.
Last edited by tilak on Fri May 10, 2013 8:27 am, edited 1 time in total.

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