[Wien] hexagonal symmetry

Pablo de la Mora delamora at servidor.unam.mx
Sun Sep 30 22:00:59 CEST 2007


I found that the bug is even more strange, I comment at the end:
delamora at servidor.unam.mx escribió:
> Dear Peter Blaha,
>     I found a strange bug in the latest version (7.3), I want to calculate Fe in
> 1D, so I put Fe in a hexagonal symmetry with a=b=3A and c=2.482A with the angles
> A=B=90 C=120 and the SG set to H.
>     When I save the Struct Gen the saved Fe.struct is correct, but in the Struct
> Gen I see that a=b=c=3A. In other words, c=2.482A changes to c=3A, in the case
> that I put a=b=4A then c=4A. This problem also happens when I do 'save' and
> 'continue editting'.
>     I then tried a=3, b=3.5 and c=4 and I had no trouble, although this is not
> consistent with H symmetry. I didn't enquire any further this case.
>     Yours
>
>           Pablo de la Mora
I tried more and I found that what seems to be important is the number I 
used; 2.482A, when I put b=2.482A or c=2.482A, then a=>b or a=>c, and it 
is only with this particular number.
I am using the precompiled WIEN2k in an Athlon 2x.
Yours
       Pablo de la Mora


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