[Wien] Partial Occupancy/Origin Shift

[Travis Sefzik]

WIEN users,

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??).


Also, I need to perform a calculation with a origin shift.  I am 
assuming that I will need to put together my case.struct file manually, 
but was curious if there was an easy way to take care of this (seems 
like you WIEN folk have taken care of almost everything we can throw at 
you).


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