[Wien] Partial Occupancy/Origin Shift

[Travis Sefzik]

Has anybody actually performed calculations after shifting origin?  I 
am having a difficult time dealing with this.  I keep getting yelled at 
(by WIEN) for symmetry problems.


-travis




On Feb 23, 2005, at 9:26 PM, Xavier.Rocquefelte at cnrs-imn.fr wrote:

> Dear Travis,
>
>> Has anybody had experience with / can WIEN account for partial 
>> occupancy?  I
> am assuming that I can do calculations "the dirty way" and simply try 
> every
> combination of sites (or am I thinking about this incorrectly??).
>>
> A way to proceed is to use a supercell which allows to reproduce as 
> better as
> possible (or approximatelly if the number is incommensurable) the 
> partial
> occupancy. It is in fact good to generate various structural models in 
> order to
> check the effect of the ordering in the calculation. Concerning the 
> way to
> shift
> you atomic positions different possibilities can be envisionned: 1. 
> use a
> crystallographic program in which this is implemented (many are free) 
> ; 2.
> write your own fortran program ; 3. use matlab or other programs to 
> apply a
> given matrix.
>
>
> Best Regards
>
> Xavier
>
> Xavier Rocquefelte
> Raleigh, USA
>
>>
>>
>> Finally, I just wanted to thank everybody that has been helping me 
>> with the
> force minimization process ... I have calculations running and think 
> that I am
> almost there.  Thank you all for your patience.
>>
>>
>>
>> -Travis
>>
>>
>>
>>
>> ---
>> 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
>>
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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