problem with the system size
Posted: Sat Dec 30, 2006 11:43 am
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
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