what is "Error encountered while attempting to allocate a data object."?

Message

lanli · #1 Post by **lanli** » Mon Feb 26, 2007 7:39 pm

Only 1 K-point is included. My INCAR file is:

ENCUT = 300.0
NELM = 120
EDIFF = 1E-4
NSW = 100
ISMEAR = -1
PREC = Accurate
IALGO = 48
NPAR = 4
NSIM = 4
ISTART = 0
ICHARG = 2
ISYM = 2
IBRION = 2
POTIM = 0.5
ISIF = 2
GGA = 91
LWAVE = .F.
LCHARG = .F.
LREAL = Auto
ISPIND = 2
ISPIN=2
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001

The error appears before SCF starts. Is there something worng on the memory setting?

Cheers

#2 Post by **admin** » Mon Mar 05, 2007 4:14 pm

from the INCAR file alone one cannot tell.