[Wien] big system stop at lapw0

[georg at chem.au.dk]

NMATMAX isn't used by LAPW0. So my guess was NCOM
Do
grep allocate *.f *.F | grep ncom
in SRC_lapw0.
You'll see a lot of arrays dimensioned as:
(1:NRAD,1:NCOM,1:NAT)
so the memory use scales linearly with NCOM.

Another problem could be the number of PW used. It's a little difficult when so
little information is provided.

  Georg


Citat Michael Gurnett <michael.gurnett at kau.se>:

> 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
> > > 
> > > 
> > > 
> > > 
> > > 
> > > --http://www.eyou.com
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