Dear Dr Peter Stephens, Dr. Martin Fisch and Dr. Noberto Masciocchi,
Many thanks for your reply and useful tips.In particularcomments from Dr.
Noberto M. and for sparing time in rearranging my .INP file.
Best regards,
Dr Naveed Zafar Ali
Subject: Re: Site occupancies refinement
Date: Mon, 28 Apr
You seem to be confusing beq (thermal parameter) with site occupancy. At a
start, I would think that the site would have the same thermal parameter
for either atom, and refine occupancies that sum to unity. For example,
site A1 occ Fe feocc .9 x 0 y 0 z Az .055 beq Abeq 2
site A2 occ Ru =1-feocc;
