My Community

Dear All,
for HSE06 bandstructure calculations should I specify ICHARG=11? Of course, I know very well that for "ordinary" LDA/GGA calculations, this is the most important tag for band calculations.

Well, the reason of my question is due to the fact that I have completely different results adding and removing the only ICHARG-tag, that makes me think that somehow ICHARG=11 leads to misleading results in this case... (In one case, no ICHARG, Efermi is -0.8; in the case of ICHARG=11, Efermi=-89. (!!), with a very bad ordering of the band occupation)

This is my INCAR for the BAND structure calculation.
the HSE06 single point calculation INCAR is identical but without ICHARG.

Mind that k-points sampling is 2x4x4 G-centered

Can anyone give me useful hints to understand?
Thanks,
Giacomo




SYSTEM = ZnS

# xc
GGA = PE
ISTART = 1

#electronic relaxation
LREAL = False
PREC= High

ISMEAR = 0
SIGMA = 0.05

#electronic RELAXATION
NELMIN = 4
NELM = 200

ISIF = 3
ISPIN=2

IBRION = 1

#accuracy of the calculation

EDIFF = 1.E-5
EDIFFG = -0.005

AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

#ionic steps
NSW =0

#-------HSE06 part------------------
LHFCALC = .TRUE.
HFSCREEN = 0.2
NBANDS = 80
ALGO = ALL
TIME = 0.4

PRECFOCK = L # omit flag for high quality calculations
NKRED = 2 # omit flag for high quality calculations
#-----------------------------------

LOPTICS=.TRUE.
ENCUTGW=90

ICHARG=11
LORBIT=12

Any idea?!?

Thanks!
G

There was a useful discussion about this issue in this forum. You may try searching it using keyword "HSE06".