Error on DFT+U for LiCoO2 system

[ashkan_mc]

Hello,

I am dealing with a particular surface of LiCoO2 system. With GGA functional, I have no problem relaxing it but when I use GGA+U, it gives me this error:

Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8

I know it is related to the algorithm I use (IALGO) and I changed to 6 and 48 but still no success. Also by default, it is 38 which was not promising.

This is my INCAR:

ISTART = 0
ISPIN = 2
IDIPOL = 3
IBRION = 2
LCHARG = .True.
LAECHG = .True.
NPAR = 8
MAGMOM = 14*0.5 18*0.5 36*0.5
LDAU = .True.
LDAUTYPE = 2
LDAUL = -1 2 -1
LDAUU = 0.0 5.81 0.0
LDAUJ = 0.0 0.9 0.0
LDAUPRINT = 2

ENCUT = 520.00 eV
EDIFF = 1E-04
NSW = 40

ISMEAR = -5
SIGMA = 0.05

I appreciate any suggestions.

[admin]

Maybe your vacuum layer is too thick?

[ashkan_mc]

I decreased the vacuum but still no luck. Any other idea ?