Hi,
I am doing a high accuracy DOS calculation between two energy levels of interest. Please find my INCAR file below.
SYSTEM = Ge
PREC = accurate
ENCUT = 500
LREAL = .FALSE.
ISMEAR = 1
EDIFF = 1e-6
NBANDS = 32
NCORE = 8
KPAR = 8
NSW= 0
LCHARG = .TRUE.
IBRION = -1
LORBIT =11
ICHARG = 11
EMIN = -3.0
EMAX = 3.0
NEDOS = 1000
However, the energy levels between which the DOS are calculated and observed in p4V are different. Is there any issue to the INCAR file/
Thanks
DOS between two energy levels
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Neutrino
Re: DOS between two energy levels
Hi karthik,
Make sure that EMIN and EMAX bracket the energy range of interest. In particular, EMIN and EMAX in INCAR are based on the arbitrary energy scale used to calculate the long range Coulomb interactions. To see where the edge of the valence band in this scale grep Fermi from OUTCAR. Usually one does not know this a priori, so you may first try to do DOS calculation without specifying EMIN and EMAX to see exactly where the range of interest lie on this arbitrary energy scale.
Mostafa
Make sure that EMIN and EMAX bracket the energy range of interest. In particular, EMIN and EMAX in INCAR are based on the arbitrary energy scale used to calculate the long range Coulomb interactions. To see where the edge of the valence band in this scale grep Fermi from OUTCAR. Usually one does not know this a priori, so you may first try to do DOS calculation without specifying EMIN and EMAX to see exactly where the range of interest lie on this arbitrary energy scale.
Mostafa