[Wien] NN bug

[Peter Blaha]

I could verify the bug and also your fix seems to work.
(fortunately at least sgroup reported that nn had created a wrong struct file)

Thanks for the report and fix.

Daniel schrieb:
> I found a bug in the nn program. In the case.struct I attach it 
> generates a wrong case.struct_nn. I found that the problem is that, 
> while looking for equivalent atoms, it does not check that both have the 
> same number of shells.
> I added this check and now it works. The patch to be applied to nn.f is:
> 
> --- ../SRC_nn/nn.f    2007-11-09 06:56:36.000000000 -0300
> +++ nn.f    2008-06-12 16:30:48.000000000 -0300
> @@ -383,6 +383,11 @@
>            if(zz(i0).ne.zzo(j)) goto 501
>  !     compare atom with index i with all other atoms
>  ! equiv          do 510 i1=1,min(ishell(i)-1,ishellmax)
> +          if (ishell(i).ne.ishell(j)) then
> +             write(66,559) i,j,ishell(i),ishell(j)
> + 559         format(' atom:',i4,' and ATOM:',i4,' differ in number of 
> shells',i4,'ne',i4)
> +             goto 501
> +          endif
>           do 510 i1=1,ishell(i)-1
>              
> if(abs(shdist(i,i1)-shdist(j,i1)).gt.dlimit.and.shdist(i,i1).lt.2.d000*max(a(1),a(2),a(3))) 
> then
>  !            if(abs(shdist(i,i1)-shdist(j,i1)).gt.dlimit) then
> 
> 
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                                       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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