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

[Peter Blaha]

You created somehow a supercell, but you have a strange b-lattice parameter:

     7.59395   7.59396 155.16510  90.00000  90.00000 120.00000

Is it intended that a and b differ by 0.00001  ????

If you make them identical, everything works.

If you want them different, make them "clearly" different, since the symmetry programs
have difficulty to recognize if there is a symmetry or not for this input.

PS: Hexagonal and orthorhombic lattices are quite close to each other. Try to span a
"hexagonal lattice" with another unit cell which has angles of 90 degree !!!

Am 29.04.2012 18:37, schrieb MingWenmei:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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