error on full relaxation!!
Posted: Thu Oct 26, 2006 6:12 am
I cannot run full relaxation (ISIF = 3), I found error message:
Error EDDDAV: Call to ZHEGV failed. Returncode = 78 510
This error didn't occur for using ISIF = 2 or 4
This is my INCAR file :
ISTART = 0
ICHARG = 2
ISMEAR = -5
NSW = 199
ISIF = 3
IBRION = 2
PREC = High
NEDOS = 501
I have 17 atoms in POSCAR
Thank you very much
Error EDDDAV: Call to ZHEGV failed. Returncode = 78 510
This error didn't occur for using ISIF = 2 or 4
This is my INCAR file :
ISTART = 0
ICHARG = 2
ISMEAR = -5
NSW = 199
ISIF = 3
IBRION = 2
PREC = High
NEDOS = 501
I have 17 atoms in POSCAR
Thank you very much