>I think the best way to do incommensurate structure is Jana. >Peter Dear Peter, Thank you very much. I agree completely, and I used Jana several times - it is really good and convenient. It is simply faster for me to work with Fullprof (matter of experience). I could see also one "disadvantage" in using Jana for this particular purpose: It requires you to specify the superspace group (am I right?) - I can do that and also (for the preliminary identification of the wavevectors) choose one with no systematic extinctions on m. But in certain groups the possible direction of the modulation wave vector is determined uniquely by symmetry (e.g., 001 in many tetragonal groups). So, in order to generate other modulation vectors one needs to go to e.g. orthorhombic subgroups and their superspace group, which is of course possible, but could be quite time-consuming. It probably means that there is small distortion of the basic cell, but it is not required to fit the pattern (the improvement is marginal, if any). So I wanted some program that would allow me to specify a (3D) space group, an arbitrary modulation vector and to do a Le Bail fit, and I was thinking of Fullprof first (because of personal experience). I tried to do that in Fullprof, but failed to find a correct procedure, and after quite careful reading the manual started to doubt if the one exists. I would greatly appreciate any advices/comments/suggestions. Sincerely, Maxim.
__________________________________ Maxim V. Lobanov Department of Chemistry Rutgers University 610 Taylor Rd Piscataway, NJ 08854 Phone: (732) 445-3811
