Dear Pawel, Rietvelders Thank you for your response. I have got no reply from FullProf developers yet. I found this phenomenon on the latest version of FullProf Suite for Mac called September-2014 on the website and also called Version 5.30 - Mar2012 in the FullProf Program window. I have also confirmed same phenomenon on FullProf for Windows, December-2014 on the website, Version 5.30 - Mar2012 in the FullProf Program window. Here is a pcr file for checking the phenomenon. I also prepared dummy.dat to run the file because I don’t know how to run a pcr file for multiple patterns without data file. https://www.dropbox.com/s/szhu3hymd80tbuw/different_simulation_results.pcr?dl=0 https://www.dropbox.com/s/9a4gwxpkrryevqs/dummy.dat?dl=0
Regards, Kotaro //================//================// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan //================//================// > 2014/12/05 23:10、Paweł Zajdel <pawel.zaj...@us.edu.pl> のメール： > > Dear Kotaro, > > Have you got any reply ffrom Fullprof people? > Can you prepare a pcr file, which can be used by others to check your > observation? > Does the problem apprear also in the last version of Fullprof? > > Regards > Pawel > On 2014-12-03 07:43, Kotaro SAITO wrote: >> Dear all, >> >> I found something strange when I was checking simulated magnetic intensities >> of a tetragonal ferromagnetic compound using FullProf with Jbt=-3, Isy=-2 >> or -1. >> Without any change in a pcr file, calculated magnetic intensities in the >> .out file vary every time I run FullProf. >> In addition, sometimes some peaks which should have identical intensity due >> to symmetry have different intensities. >> Here is an example of 200 reflection. All calculations were done without any >> change in the pcr file. >> >> tetragonal ferromagnet, magnetic moment//c-axis >> hkl Icalc >> 0 2 0 44.2 >> 2 0 0 44.2 >> >> 0 2 0 30.8 >> 2 0 0 30.8 >> >> 0 2 0 35.4 >> 2 0 0 34.6 >> >> 0 2 0 51.9 >> 2 0 0 51.9 >> >> 0 2 0 32.7 >> 2 0 0 30.8 >> >> 0 2 0 43.0 >> 2 0 0 51.9 >> >> After many attempts, I can say 30.8 may be the most frequent value for 200 >> and 020 reflection. >> I use FullProf.2k Version 5.30 - Mar2012 on Mac. >> Does anyone have a idea to avoid this behavior? >> >> Best, >> Kotaro >> >> //================//================// >> Kotaro SAITO >> High Energy Accelerator Research Organization >> Institute of Materials Structure Science >> 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan >> //================//================// >> > > -- > dr Pawel Zajdel > Institute of Physics > University of Silesia > Uniwersytecka 4 > 40-007 Katowice > Polska/Poland > [++48]323591978 >
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