Dear all,
I am currently trying to perform a simple refinement of Corundum in the hexagonal setting, namely the unit cell parameters (a=b=4.7589 A, c=12.991 A, alpha=beta=90 deg., gamma=120 deg): Refining the cell parameters a and c works without problems, and putting limits to the refinement of the parameter c also works as expected. However, when I try to add limits to the parameter a (=b) I am running into issues: The original value is a=4.7589 A, and I would like to add the following limits: Min=4.7 A, Max=4.8 A. Hence, I have added the following line in the pcr-file: ! Limits for selected parameters : 1 4.7 4.8 0.0000 0 Cell_A_ph1_pat1 After running FullProf, I found the following section in the .out-file: => The following parameter limits have been read: -> Parameter no.: 1 Limits: 4.7000 4.8000 Step for SA & BoundaryCond: 0.0000 0 -> Modified internal limit for cell parameter no.: 1 Limits: 0.00000 0.00000 -> Modified internal limit for cell parameter no.: 1 Limits: 0.00000 0.00000 -> Modified internal limit for cell parameter no.: 1 Limits: 0.00000 0.00000 -------------------------------------------------------------- SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: -------------------------------------------------------------- -> Parameter number 1 -> Symbolic Name: Cell_A_ph1_pat1 4.7589002 As you can see, the limits "Min=4.7 A" and "Max=4.8 A" have been read from the pcr-file, however, FullProf then seems to calculate "modified internal limits" for this parameter, and these are zero in this case. As you can imagine, the refinement does not work, of course. I have also tried the same for a cubic structure (in which case you also have "coupled" unit cell vector lengths); this worked without problems. I have searched the FullProf documentation as well as the tutorials and finally the web, but I could not find anything about it. Do you have any idea why this might happen? Am I doing something wrong? Thank you very much in advance! Holger Putz Crystal Impact Dr. H. Putz & Dr. K. Brandenburg GbR Kreuzherrenstr. 102 53227 Bonn Germany Tel . : +49-228-9813643 Fax : +49-228-9813644 E-mail: <mailto:i...@crystalimpact.de> i...@crystalimpact.de Web : <https://www.crystalimpact.de> https://www.crystalimpact.de
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