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DOS and HSE06

Posted: Tue Jul 24, 2012 12:46 pm
by mariafio
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

Re: DOS and HSE06

Posted: Thu Sep 12, 2024 7:49 am
by support_vasp

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