Fw: RE: [Wien] (no subject)

[genghua]

Dear Jorissen Kevin，

  maybe what I said is not clear,in fact,after I run x symmetry,and view case.outputs and copy symmetry operations,the symmetry oprater is only 
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000 .
  

在 2003-09-01 10:33:00 您写道：
>The bug that is mentioned is somewhere in the self-consistency loop, not
>in the initialization.
>The symmetry operations are appended to the struct-file after symmetry,
>when you click 'view case.outputs and copy symmetry operations' or sth
>similar, NOT by sgroup.
>Sgroup is able to find them, but is only used to check the lattice and
>space group of your system, not to provid
e symmetry operations.
>
>Kevin.
>
>
>-----Oorspronkelijk bericht-----
>Van: genghua [mailto:hgeng at iccas.ac.cn] 
>Verzonden: zaterdag 30 augustus 2003 11:42
>Aan: wien at zeus.theochem.tuwien.ac.at
>Onderwerp: [Wien] (no subject)
>
>
>dear wien user
>   when I run sgroup,result is fause.spacegroup is c2/m,but wien2k show
>no symmetry operation.is it because crystal is b-base-centered (
>monoclinic
>[WARNING: monoclinic CXZ has a bug and MAY give wrong results!!] and
>what can I do ?
> 
>
> 
>
>           genghua
>           hgeng at iccas.ac.cn 
>
>
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                    致
礼！

            genghua
            hgeng at iccas.ac.cn