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?
HSE06 convergence
Moderators: Global Moderator, Moderator
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rafaelbna
HSE06 convergence
Last edited by rafaelbna on Tue May 08, 2012 1:45 pm, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: HSE06 convergence
Hi,
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