[Wien] big system stop at lapw0

[georg at chem.au.dk]

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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