[Wien] lapw0 problem after supercell

[Peter Blaha]

Such an error often points to a wrong case.struct file.
Eg. it appears if you have specified an atom twice at the same position.
In particular for FCC lattices, you MUST NOT give atoms at (0,0,0) AND
(0.5,0.5,0) ! The latter is for an F centered lattice the same as (0,0,0)
and must be omitted.

> SECLR4 - Error
> 
>  
> 
>   Lapw1.error:
> 
>  Cholesky INFO =         5286
> 
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> 
>  
> 
> Now I am checking the archives really.  ;-)
> 
>  
> 
> Ps: how to get this submessage attached below the right message.
> 
> 


                                      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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