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
RE: occupancy
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: rietveld_l@ill.fr 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
RE: occupancy
Can you set up equations in FullProf? Refine the occupancy of Ti and set occ(Fe) = 1 - occ(Ti). Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria AUSTRALIA 3169 Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email: [EMAIL PROTECTED] _ From: Igor Djerdj [mailto:[EMAIL PROTECTED] Sent: Wednesday, 5 December 2007 10:45 To: rietveld_l@ill.fr 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
Re: FullProf on Ubuntu 7.10
Hi there,
Since I just got the graphics card working again after a similar
upgrade, I'm feeling brave enough to try without wine (running).
$ file fp2k
ELF 32-bit LSB executable, Intel 80386, version 1, statically linked,
corrupted section header size
... which shows up on google/ubuntu forums as being a upx issue, so:
$ sudo apt-get install upx-ucl
$ upx -d fp2k
Ultimate Packer for eXecutables
Copyright (C) 1996,1997,1998,1999,2000,2001,2002,2003,2004,2005,2006,2007
UPX 3.00Markus Oberhumer, Laszlo Molnar John Reiser Apr 27th
2007
File size Ratio Format Name
-- --- ---
6070937 - 1629094 26.83%linux/386fp2k
Unpacked 1 file.
$ ./fp2k
=**
=** PROGRAM FullProf.2k (Version 3.80 - Jan2007-ILL JRC) **
=**
= M U L T I -- P A T T E R N
=Rietveld, Profile Matching Integrated Intensity
= Refinement of X-ray and/or Neutron Data
= (Multi_Pattern: WindowsConsole-version)
== Give the code of the files (xx for xx.pcr):
I haven't tested it any further than that. For winplotr_2006, after the
upx -d, I also needed:
$ sudo apt-get install libmotif3
... and winplotr runs too.
What's so amazing about linux? Someone else will have found the problem
before you, also solved the problem before you; and yet still it is your
problem to work on! Not like research eh?
Best,
Jon
Wenduo Zhou wrote:
Dear Rietvelders,
I met a problem to use FullProf on Ubuntu 7.10. I just installed this
Linux system. fp2k cannot run right now, but return 127 (-1) without
any output. In my another machine with Ubuntu 7.06, fp2k runs just
fine. Is there anyone who met this problem before and know how to
solve it?
Thanks for your advices.
Best,
Wenduo Zhou
Re: occupancy
Igor Djerdj schrieb: 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%? There are two options I'm aware of: 1) has been mentioned by Alexandre already: Using the same parameter code number for both occupancies, setting the starting values to the correct chemistry and coupling the damping factors to keep the chemistry fixed. This look like this: Mn1 MN0.12500 0.12500 0.12500 0.38224 5.00252 0 0 0 0 0.00 0.00 0.00 261.00 -271.00 Cr1 CR 0.12500 0.12500 0.12500 0.38224 2.99748 0 0 00 0.00 0.00 0.00 261.00271.00 Mn2 MN 0.5 0.5 0.5 0.38923 2.99748 0 0 0 0 0.00 0.00 0.00 411.00271.00 Cr2 CR 0.5 0.5 0.5 0.38923 13.00253 0 0 0 0 0.00 0.00 0.00 411.00 -271.00 2) If the distribution is over more than two positions, you can use linear restraints. You can set them in the pcr-Editor. In the .pcr-file it looks like this: a) NLI is the number of restraints. b) The linear restraints themselfs are given behind the distance and angular restraints: Chemcomp 3 28.000.10 - Current calculated value:28.001480 1. 5 2. 6 1. 7 This example couples the 3 parameters with the code numbers 5, 6, 7 to a total sum of 28. The value of parameter 6 is multiplied by a factor 2 in this summation (to keep a constant charge in a distribution of Na+1 and Ca+2). -- *** Daniel M. TöbbensTel.: +43 512 507-5532 Institut für Mineralogie und PetrographieFax : +43 512 507-2926 Universität Innsbruck Innrain 52, Bruno-Sander-Haus A-6020 Innsbruck, Österreich ***
