Dear Kim, Are you sure you are deleting/adding the atoms generated by the change of system?
Otherwise did you check if the occupations remain the same for the atoms after refining in each system? Like the true chemical occupations, not the occupation number refined in fullprof. Because in fullprof, the refined occupation number is calculated as the chemical occupancy x site multiplicity. Now this may or may not be normalised to the multiplicity of the general position of the group (literally in the manual it says "can be normalised to the multiplicity of the general position of the group"). So it may be that if this is not normalized, and you keep the same occupation numbers, this will change your chemical occupation, hence your weight fraction. Other than that I'm out of clue, if you could share the pcr file it would be of use. Hope it helps, let me know. Best, *Fernando Igoa* PhD student Laboratoire Chimie de la Matière Condensée de Paris Sorbonne Université 4 place Jussieu 75005 PARIS ORC*ID*: orcid.org/0000-0002-3960-4720 ResearchGate: researchgate.net/profile/Fernando_Igoa <https://www.researchgate.net/profile/Fernando_Igoa> : twitter.com/figoa96 El mié, 10 ago 2022 a la(s) 02:29, 김도연(에너지환경연구팀) (kdo01...@postech.ac.kr) escribió: > > Hello, all experts > > I figured out the excited update in fullprof, which was we can do refine > the primitive cell of rhombohedral group immediately. > (https://www.ill.eu/sites/fullprof/php/FullProf_News_2022.htm#2007) > Fullprof News - 2022 > <https://www.ill.eu/sites/fullprof/php/FullProf_News_2022.htm#2007> > Full Year 2022----- >> 2 August 2022 : Automatic renumbering of codes used > in linear restraints ----- - If modifications of VARY/FIX commands to > refine or fix some parameters were used, the renumbering of explicit codes > used in linear restraints instructions was not applied. > www.ill.eu > > My material is R 3 m (#160), and I am trying to refine it using R 3 m:R > with the rhombohedral structure information. > > Let me suppose my material is A, the second impurity is B. (my data have > only two phases) > > When I refine using R 3 m with the trigonal structure, I earn the weight > fraction A:B=80%:20% > > But, when I refine using R 3 m:R with the rhombohedral structure, I earn > the weight fraction A:B=50%:50%. > > When I tried both cases, I put all paramteters with same values in the > second impurity like same scale factor, same profile values.. > > That is why I am getting in the problem on the weight fraction, and I am > so confused.. > > Please share your expertise... > > Thanks, > > Do-Yeon, Kim > > ============================================ > > *김도연 (Kim Do Yeon)* > > Pohang Accelerator Laboratory (PAL) > > 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea > > E-mail: kdo01...@postech.ac.kr, kdo01...@gmail.com > > Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
