[Wien] (no subject)

[Jorissen Kevin]

Hello,

Just wondering ... Is your problem solved? If not, maybe put the struct on the mailing list.

Kevin.


-----Oorspronkelijk bericht-----
Van: genghua [mailto:hgeng at iccas.ac.cn] 
Verzonden: maandag 1 september 2003 11:49
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Fw: RE: [Wien] (no subject)



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
>
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at 
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

                    致
礼！

            genghua
            hgeng at iccas.ac.cn



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