[Wien] big system stop at lapw0

[Michael Gurnett]

Georg That's interesting. Do you have any idea how much memory this
could save (I'm always balancing on the edge so to speak).

Michael



On Sun, 2003-11-30 at 22:10, georg at chem.au.dk wrote:
> By standard the NCOM parameter is set to 121 (in param.inc). This is only
> necesarry if you expand your density up to L=10. Set it down to 49. This will
> probably solve your problem.
> 
>  Georg
> 
> Citat wangguo  <wangguottkl at eyou.com>:
> 
> > Dear,
> > I have a big system.The number of inequivalent atoms is 61 and its space
> > group
> > is p21/c.So the total number of atoms is 61*4=244.
> > 
> > When I do the SCF,it stops with:
> > FORTRAN STOP  LAPW0 END
> > Allocate error 494: Allocation of Array with extent of 31720000 failed
> > End of diagnostics
> > 
> > What can I do?
> > 
> > Thanks
> > Guo Wang
> > 
> > 
> > 
> > 
> > 
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