[Wien] Sgroup

[Krzysztof Osuch]

Hi,

Yes, I have also generated the sgroup file now with the latest version
of Wien2k, and it looks exactly how you described it. The file wich was
attached to my message was generated with an earlier version of the
code, probably coming from the second part of last year, which I had
installed on a different machine. It looks like something went wrong
there. Anyway, the problem is solved now.

Best regards

K. Osuch


On Fri, 2005-07-08 at 12:10 +0200, Peter Blaha wrote:
> I don't know how you created your "sgroup-struct" file.
> 
> If I take your "initial" struct and run sgroup, then I get a modified
> struct file (a and c, and the corresponding x,z coordinates interchanged),
> but nn still gives identical distances, while "your sgroup-struct" file
> gives different nn-neighbors with nn.
> 
>  
> 
> > Dear Wien users,
> > 
> > I have intended to carry out spin polarised calculations for HfO_2 in
> > the orthorhombic phase with the Pbca space group. Using crystallographic
> > data I created a structure file which is enclosed. Then during
> > initialisation sgroup created a different structure file (which is also
> > enclosed) which, I thought, was equivalent to the initial one. However
> > the two files seems to describe different structures. Spin polarised
> > calculations lead in the two cases to completely different results. The
> > initial structure gives results which are consistent with what was
> > already published in the literature. The structure created by sgroup,
> > however, gives results very different from the previous ones (e.g. the
> > structure is magnetically ordered. One can also see that the structures
> > are different using xcrysden. 
> > 
> > Regards
> > 
> > K. Osuch   
> > 
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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