[Wien] problem with supercell

[Stefaan Cottenier]

> I followed your instructions and created a cell. But after initialization
> I got this output:
> 
> Commandline: x nn
> Program input is: "2 " 
> 
>   please specify nn-bondlength factor: (usually=2)
> 
>     ATOM 1  Fe         ATOM12  Al        
>  RMT( 1)=1.70000 AND RMT(12)=1.80000
>  SUMS TO 3.50000  LT.  NN-DIST= 5.49194
> 
>     ATOM15  Al         ATOM12  Al        
>  RMT(15)=1.80000 AND RMT(12)=1.80000
>  SUMS TO 3.60000  LT.  NN-DIST= 3.88339
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
> STOP: NN created a new CASE.STRUCT_NN FILE
> 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
> 
> What is wrong now... please take your time.

Most likely nothing is wrong (make sure you used the correct multiplicity, 
i.e. 7 or 8 both for Fe and Al, but that probably is OK). You deliberately 
gave a wrong file to nn (correct positions but wrong symmetry), and nn does 
the work for you: it creates a case.struct with the correct symmetry, called 
case.struct_nn (as the output tells you). Use that file now as your new 
case.struct (might need another cycle through nn and/or sgroup).

Stefaan