Dear all
I am trying to run a relatively large calculation (appr. 500 Al atoms). I have reduced the k point sampling to 1x1x1 but still the calculation crashes. The last lines of the OUTCAR file are the following:
----------------------------------------------------------------
maximum number of plane-waves: 63603
maximal index in each direction:
IXMAX=234 IYMAX= 6 IZMAX= 9
IXMIN=*** IYMIN= -6 IZMIN= -9
NGX is ok and might be reduce to 938
NGY is ok and might be reduce to 26
NGZ is ok and might be reduce to 38
-------------------------------------------------------------------
The program stops without any further message.
Any help is welcome.
Thanx
Liverios
problem with the system size
Moderators: Global Moderator, Moderator
-
lymperakis
- Newbie
- Posts: 2
- Joined: Fri Dec 29, 2006 10:08 pm
problem with the system size
Last edited by lymperakis on Sat Dec 30, 2006 11:43 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2922
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
problem with the system size
just to check whether the crash is due to memory problems, please have a look whether the calculation runs with PREC=Low and/or if you use more parallel processors.
Last edited by admin on Thu Jan 04, 2007 3:37 pm, edited 1 time in total.