My Community

When I run a density of states calculation using B3LYP or other hybrid functionals, the DOS values (columns 2 and 3 in the DOSCAR) are unusually small (2 or 3 orders of magnitude smaller than comparable DOS calculations run with DFT). Here is my INCAR for one such hybrid DOS calculation:

ALGO = Damped
NPAR = 32
LHFCALC = .T.
PRECFOCK = Normal
GGA = B3 # for B3LYP
AEXX = 0.2 #
AGGAX = 0.72 #
AGGAC = 0.81 #
ALDAC = 0.19 #
ISYM = 3
NBANDS = 192
NSIM = 4
LPLANE = .T.
LSCALU = .F.
LREAL = Auto
PREC = Accurate
IBRION = -1 # ions don't move
#POTIM = 0.2
#ISIF = 3
NSW = 0
EDIFF = 1e-7
LWAVE = .F.
ICHARG = 11 # I have tried both 10 and 11
LCHARG = .F.
ISMEAR = 0
SIGMA = 0.05
NELM = 550
ENCUT = 500.0
ISPIN = 2

What could be causing such small values? (The DOS values around the Fermi level are less than 0.12)

Thanks

you MUST NOT re-start a bandstructure- or DOS-run using hybrid functionals from a converged charge density (ICHARG=11) , this issue has been discussed in the forum before.