[Wien] about P63/mmc

[Michael Gurnett]

What modeling program would you recommend

Michael
----- Original Message ----- 
From: "Travis Sefzik" <tsefzik at chemistry.ohio-state.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, August 17, 2005 3:26 PM
Subject: Re: [Wien] about P63/mmc


> This site was given to me and has helped:
> http://www.cryst.ehu.es/cryst/get_wp.html
> 
> Maybe a problem with site symmetry?
> 
> The easiest thing to do is build structure in a modeling program and  
> save as .cif - then upload to w2web and let it convert it to a struct  
> file.
> 
> -t
> 
> 
> 
> 
> On Aug 17, 2005, at 9:17 AM, zhoukj wrote:
> 
>> Dear all
>>    I want to calculate Dysprosium which belongs to 194 P63/mmc  
>> spacegroup. When I do structGen, it comes to 6 equivalent atoms,  
>> which is wrong for P63/mmc.
>>   Have you met this condition? How did you solve it?
>>  Thanks a lot.
>>
>>
>>
>>
>> Sincerely yours,
>> Zhou Ke jin
>>
>>
>> ------------------------------------------------------------------
>>
>>                       Beijing Synchrotron Radiation Facility
>>
>>                       IHEP,CAS,100049   P.O.Box  918  2-7
>>
>>                       Tel:+86+10+88236375 mail:Kejin.Zhou at ihep.ac.cn
>>
>>                       21:14:58    2005-08-17
>> ------------------------------------------------------------------
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
> 
> ---
> Travis Sefzik
> Grandinetti Group
> Chemistry Department
> The Ohio State University
> 100 W. 18th Ave.
> Columbus, OH 43210
> 
> phone: (614) 292-8064
> fax: (614) 292-0559
> email: tsefzik at chemistry.ohio-state.edu
> home: www.chemistry.ohio-state.edu/~tsefzik
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
>