vasp 5.2.2 segfaults for hybrid functionals
Posted: Fri Sep 11, 2009 8:33 am
Hi,
I'm having a problem in hybrid-type calculation. I have a NiO slab, and I set
LHFCALC = .TRUE.
HFSCREEN = 0.2
AEXX = 0.25
ISPIN = 2
It gives a segmentation fault and stops after 4 iterations. I don't think it's a memory issue since my unit cell is only 4 atoms. It works fine for the bulk NiO. Is hybrid functional not suitable for slab calculations?
Thanks.
I'm having a problem in hybrid-type calculation. I have a NiO slab, and I set
LHFCALC = .TRUE.
HFSCREEN = 0.2
AEXX = 0.25
ISPIN = 2
It gives a segmentation fault and stops after 4 iterations. I don't think it's a memory issue since my unit cell is only 4 atoms. It works fine for the bulk NiO. Is hybrid functional not suitable for slab calculations?
Thanks.