My Community

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

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP