DOS problem with increasing k-POINTS

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shpkl
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DOS problem with increasing k-POINTS

#1 Post by shpkl » Fri Oct 01, 2010 4:06 am

Dear *,
I am trying to calculate DOS for graphene(4x4 supercell, 32 C atoms). In order to get accurate DOS I increased k-points from 4x4x1 (which is the k-Points for converged graphene) until 16x16x1. Everything is okay until 16x16x1 k-points. But when increase k-POINTS beyond like 20x201 then calculation produces all the empty output files: e.g DOSCAR has only few lines and rest is empty.
Can anybody help me what went wrong? or what I have to add in my INCAR file.
MY INCAR is
Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 1 job : 0-new 1-cont 2-samecut
NPAR = 32

Electronic Relaxation 1
ENMAX = 800.00 EV
EDIFF = 1E-06 stopping-criterion for ELM
EDIFFG = 1E-04
ADDGRID = TRUE

Ionic Relaxation
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 stress and relaxation
ISYM = 0
IWAVPR = 1 prediction: 0-non 1-charg 2-wave 3-comb
LORBIT = 11
LDIPOL = TRUE
IDIPOL = 3

DOS related values:
ISMEAR = 0; SIGMA = 0.1 broadening in eV -4-tet -1-fermi 0-gaus

Electronic Relaxation 2
PREC = high
IALGO = 48

Thanks in advance

shpkl
Last edited by shpkl on Fri Oct 01, 2010 4:06 am, edited 1 time in total.

support_vasp
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Re: DOS problem with increasing k-POINTS

#2 Post by support_vasp » Wed Sep 11, 2024 2:30 pm

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