My Community

Dear Staff and Members,

I am VERY new in the VASP-world so my questions might be very simple, but please answer me.
I am trying to compute DOS of a hexagonal bulk structure at HSE06 level with PAW method and PBE pseudopotential. I did first a SCF. KPOINTS: 5x5x5. The INCAR:

ISTART = 0
PREC = Accurate
ENCUT = 800
EDIFF = 1E-7
NELMIN = 6
ISMEAR = -5
SIGMA = 0.2
IBRION = -1
NSW = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
NPAR = 4
LPLANE = .TRUE.
LSCALU = .FALSE
NSIM = 4
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = N
NELMIN = 5
IMIX = 1
TIME = 0.4
PRECFOCK = Fast

Then I increased the KPOINTS (9x9x9) and started the Non-SC calculation:


ISTART = 1
PREC = Accurate
ICHARG = 11
ENCUT = 800
EDIFF = 1E-7
NELMIN = 6
ISMEAR = -5
SIGMA = 0.2
IBRION = -1
NSW = 0
LORBIT = 11
EMIN = -20
EMAX = 15
NEDOS = 3500
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
NPAR = 4
LPLANE = .TRUE.
LSCALU = .FALSE
NSIM = 4
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = N
NELMIN = 5IMIX = 1
TIME = 0.4
PRECFOCK = Fast

My questions are:
1) Is this procedure correct?
2) I have read in an old thread that the ICHARGE=11 is not compatible with HSE06: so what is the procedure to compute DOS at HSE06 level?

Thanks in advance

Mariafio

Hi,

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