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Hi,

I run DOS calculation for a Ni(111) surface. I do a SC run and then run DOS using the following settings:
for SC run:
ISTART= 0
ICHARG= 2
ISMEAR = 1
EDIFF = 1.00e-06
PREC = Accurate
LWAVE = .FALSE.
LCHARG = .TRUE.
ENCUT = 400.000000
IBRION = -1
NSW = 0
ISPIN = 2
NELM = 100

for DOS run:
ISTART= 0
ICHARG= 11
ISMEAR = -5
EDIFF = 1.00e-07
PREC = Accurate
LWAVE = .FALSE.
LCHARG = .TRUE.
ENCUT = 400.000000
IBRION = -1
NSW = 0
ISPIN = 2
LORBIT = 1
RWIGS = 1.4
NPAR = 1
EMIN = -20
EMAX = 15
NEDOS = 3500


I have done this for a 2*2*4 supercell successfully but when I tried to do exactly the same for a 4*4*5 supercell the DOS run failed with the following error. It would be appreciated if any body can comment on this.


LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
WAVECAR not read
charge-density read from file: unknown
magnetization density read from file 1
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-8.546153926567831E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
2.891988986474765E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-8.546153926567831E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
2.891988986474765E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-8.546153926567831E-005

<span class='smallblacktext'>[ Edited ]</span>

when DOS running，set ISTART=1