Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
Posted: Thu Jun 16, 2011 9:07 am
I have tried to use the below script for simulation of 31 atoms
SYSTEM = Si:
ISTART=0
ISYM=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
LORBIT=11
NSW=200
IBRION=2
ISIF=3
EDIFF=0.0001
EDIFFG=-0.01
ALGO=Normal
IALGO=48
ADDGRID=TRUE
but the simulation after some iteration shows
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
can anyone help with this problem
SYSTEM = Si:
ISTART=0
ISYM=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
LORBIT=11
NSW=200
IBRION=2
ISIF=3
EDIFF=0.0001
EDIFFG=-0.01
ALGO=Normal
IALGO=48
ADDGRID=TRUE
but the simulation after some iteration shows
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
can anyone help with this problem