My Community

Dear All,

I am calculating lm-decomposed DOS over a certain energy window around Fermi energy, for a cluster, using single k-point calculations (VASP-gamma version). But the first DOS value i.e. the value of DOS at energy EMIN shoots up to an unphysically large number. Rest of the DOSCAR looks fine.

Following is the INCAR file that I am using,
###################################################################################
SYSTEM = cluster

ISTART = 1
INIWAV = 1
NWRITE = 2
LWAVE = .TRUE.
PREC = medium
EDIFF = 1.0E-4
EDIFFG = -0.001

ISMEAR = -1
SIGMA = 0.2

ICHARG = 11
LCHARG = .TRUE.

ISPIN = 1

ISYM = 1

NELMIN = 4
NELM = 80
NELMDL = 0
NBANDS = 920
EMIN = -4.65
EMAX = -3.25
NEDOS = 601

IBRION = -1
ISIF = 2
NSW = 0
POTIM = 0.4

ALGO = F
LDIAG = .TRUE.

LPETIM = .FALSE.
LREAL = .TRUE.
LORBIT = 11
NPAR = 1
NSIM = 16
LPLANE = .TRUE.

LELF = .FALSE.

##################################################################################################

Has anybody encountered the same problem? Any help is appreciated.

Thanks in advance.

-Deepashri.

This happens to me as well, but it seems to be more like a feature than a bug; it seems that the first DOS value is such that integrated DOS is correct for EMIN (I'm about 90% sure about this). Anyway you can safely ignore it and for example set DOS(EMIN) equal to the next DOS value to get rid of the peak in your plots.