[Wien] about P63/mmc

[Travis Sefzik]

I primarily use Crystalmaker (http://www.crystalmaker.com/  -  Apple  
and Windows), but Diamond (http://www.crystalimpact.com/  - PC only,  
I believe) is another nice program that I often use.

I also use XCrysDen, which is extremely helpful as it is the only  
program that I know of that reads in .struct files (well, the only  
that I know of that is free).  It is at http://www.xcrysden.org (and  
is mentioned in the WIEN manual) and runs on all platforms.  You do  
have to understand a bit of crystallography to model with it though  
(the website mentioned in my last email helps much).


-t


On Aug 17, 2005, at 9:58 AM, Michael Gurnett wrote:

> 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
>>> ------------------------------------------------------------------
>>>
>>>
>>>
>>>
>>>
>>>
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>>>
>> ---
>> 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
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>>
>>
>
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---
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