Igor,
Back when I used to do this a lot, the easiest way was to just start the occupancy of the two sites at 1 (e.g., 95% + 5%) then give one site a given variable and the second the opposite sign for the same variable (e.g., 20.5 and -20.5). I've been out of the XRD game for a few years, so there may be a better way in Fullprof nowadays... Alex Y ________________________________________ Dr. Alexandre (Alex) F. T. Yokochi Assistant Professor Department of Chemical Engineering Oregon State University Corvallis, OR 97331-2702 Voice: (541) 737-9357 Fax: (541) 737-4600 http://oregonstate.edu/~yokochia ________________________________ From: Igor Djerdj [mailto:[EMAIL PROTECTED] Sent: Tuesday, December 04, 2007 3:45 PM To: [email protected] Subject: occupancy Dear all, The following question is addressed more to FULLPROF users. I want to refine atomic occupancies of Fe-doped TiO2 for instance. Assuming that Ti is substituted with Fe at some sites, how can I provide that the sum of occupancies of Fe and Ti is 1 or 100%? Regards, Igor Djerdj
