[Wien] Partial Occupancy/Origin Shift

[Xavier.Rocquefelte at cnrs-imn.fr]

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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