[Wien] symmetry converts "hexagonal structure" to "orthorhombic structure"

[Laurence Marks]

Someone (Peter?) will need to answer this -- I reproduce what you find
and I don't see it immediately.

But on a deeper level, why are you choosing a cell without inversion
symmetry? I suspect that if you analyze a bit more you will find one
with inversion symmetry which will be faster as well as more accurate.

On Sun, Apr 29, 2012 at 11:37 AM, MingWenmei <iphyboy at hotmail.com> wrote:
> Dear all,
>
> I met a serious problem in the initialization of my structure.  It is a
> hexagonal supercell. Before x symmetry everything goes well: x group
> generates a hexagonal supercell with 6 symmetry matrices. But x symmetry
> always crashes down with the following error message. Also I found from
> outputs that the symmetry gives a  "PGLSYM: THE CRYSTAL SYSTEM IS
> ORTHORHOMBIC", not even a hexagonal structure.  How is it possible for
> "symmetry" to convert a hexagonal structure to an orthorhombic structure?
>
>>   symmetry    (10:18:34) 2 missing
> 0.003u 0.012s 0:00.03 33.3%     0+0k 0+0io 0pf+0w
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           1 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:       &! nbsp;   1  ISYM:           6  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           2 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           1  ISYM:           6  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>
> I attached the "structure" and "structure_sgroup", Please look a look if you
> can help.
> My wien2k is 11.1 version
>
> Thanks so much,
> Wenmei
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi