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