[Wien] Sgroup

[Peter Blaha]

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
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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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