[Wien] lapw1 problem after supercell

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu May 11 10:34:19 CEST 2006


I checked your case and found no problem. Eventually it is a problem with
your computer (memory?).

I've used just ONE k-point.

Please note: your case is complex, i.e. you should have       case.in1c
(and not case.in1)  and when running on the commandline you must use:

x lapw1 -c
FORTRAN STOP  LAPW1 END
1188.178u 7.312s 20:33.44 96.9% 0+0k 0+0io 7pf+0w

On Thu, 11 May 2006, ??B2&Z_ wrote:

> Dear Peter:
> 
>   Thank you very much!
> 
> I attached the file, please check it. I am testing as you said.
> 
>  
> 
> Best wishes
> 
>  
> 
> Hao
> 
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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