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Posted: **Thu Jun 16, 2011 8:56 am**

I have tried to run a scipt as shown below for 31 silicon 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

but the simulation after some iteration shows

Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8

and the simulation is stopped . can anyone please suggest me with some solutions

Posted: **Tue Jan 31, 2012 5:09 am**

i have also similar error

Error EDDDAV: Call to ZHEGV failed. Returncode = 167 2 1

i had tried some things in compilations , from what i had read in this forum but invain !