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
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
Moderators: Global Moderator, Moderator
-
rashmi
- Newbie
- Posts: 9
- Joined: Mon Nov 23, 2009 6:49 am
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
Last edited by rashmi on Thu Jun 16, 2011 9:07 am, edited 1 time in total.
-
rashmi
- Newbie
- Posts: 9
- Joined: Mon Nov 23, 2009 6:49 am
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
please can anyone provide me with any solution as i am still facing this problem.
Last edited by rashmi on Fri Jun 17, 2011 12:45 pm, edited 1 time in total.
-
Venkatesh Botu
- Newbie
- Posts: 3
- Joined: Tue Nov 08, 2011 8:30 pm
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
Is this a slab or bulk material? If it is a slab, see if your total length in the C-axis is > 50A, if it is, you might want to reduce your vacuum length
Last edited by Venkatesh Botu on Wed Jan 11, 2012 5:01 pm, edited 1 time in total.