Error on DFT+U for LiCoO2 system
Posted: Thu Jan 15, 2015 12:44 pm
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.
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.