[Wien] How to deal with partial occupancy?

Arin anin1996 at gmail.com
Tue Aug 15 08:39:37 CEST 2006


Dear wien2k users,
I have a structure which has a 0.17/0.45/0.38 occupancy at one position
respectively. If I construct a supercell, it will be too large to calculate
(almost impossible).
How to deal with this occupancy? Does anyone have suggestions? I appreciate
your help!




Arin
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