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Hi,
my name is Rafael and I am a new user on vasp. I am trying to set up a hse06 calculation but it can not converge with a specific number of K points, but if I decrease the number of Kpoints it converges!! First I tried with:
4x6x6
0
M
4 6 6
0 0 0

and i couldn't finish my calculation, however with:

2x4x4
0
M
2 4 4
0 0 0

It converges. My INACAR is:

ISTART = 1
ICHARG = 2
ISPIN = 2
MAGMOM = 4*0 2*7 2*-7 4*0 16*0

#electronic relaxation
ISMEAR = 0
SIGMA = 0.1
#ENCUT = 800
LORBIT = 10
LREAL=.TRUE.
#NBANDS = 50
#ISYM = 0
PREC = HIGH
LHFCALC = .TRUE. ; HFSCREEN = 0.2
#NBANDS = 30
ALGO = ALL ; TIME = 0.4
PRECFOCK = FAST ! used PRECFOCK = Normal for high quality calculations
NKRED = 2 ! omit flag for high quality calculations



# ionic calc
NSW = 300
IBRION = 2
ISIF = 3
#vib
#NFREE = 2
#POTIM = 0.01
#PREC

It happens with more than one system.

Could anyone give me a tip about what could be happening?

Hi,

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