Yes, one can load both CIF and CELL files, , I've done it, but does it take into account the oxidation states of the ions involved or ?
----- Original Message ----- From: "Brian H. Toby" <[EMAIL PROTECTED]> To: <[EMAIL PROTECTED]> Sent: Tuesday, May 18, 2004 4:37 PM > You can import unit cells & coordinates from CIFs into GSAS via EXPGUI. > I think I wrote a routine to do the same from PowderCell .CEL files, but > I don't remember for sure. > > There should be an example that shows how this is done somewhere. Check > my alumina tutorial or look on CCP14. > > Brian > > Von Dreele, Robert B. wrote: > > >Dear Marcelo (& others), > >GSAS should do texture (sph. harmonics) with "film" data (or image plate) powder data. Image needs to be divided up in to 'pie' sections & integrated to give a sequence of patterns about the azimuth. The read them as separate "histograms" in GSAS & give each the appropriate azimuth angle (set that in histogram editing). Azimuthal angle is right handed looking away from source & zero is in right side horizontal facing the source. Hope that's clear. > >GSAS will not read cif files. > >Bob Von Dreele > > > >________________________________ > > > >From: Marcelo J.G. Silva [mailto:[EMAIL PROTECTED] > >Sent: Tue 5/18/2004 2:08 PM > >To: [EMAIL PROTECTED] > > > > > >Greetings all, > >I have to questions (to make it simple); any help is welcome, please. > > > >I am trying to perform some refinement with Rietveld using GSAS and I am not sure if by loading the CIF or the CEL files already takes that into account. Can anyone help me, please? > >I try to enter manually the values in EXPGUI but really am not sure which way is the correct. > >Thank you. > > > >I am also having a hard time fitting synchrotron data from a film (highly textured) and sometimes I wonder if it is possible. If someone can give a hint, I would really appreciate it, even if the hint is: not possible!!! > > > > > >Marcelo > > > >========================================== > >Marcelo J. Gomes da Silva - [EMAIL PROTECTED] > >PhD Candidate > >Department of Mechanical and Nuclear Engineering > >127 Reber Building, University Park, PA 16802 U.S.A. > >The Pennsylvania State University > >http://www.personal.psu.edu/mjg301/ > >========================================== > > > > > > > > > > > > -- > ******************************************************************** > Brian H. Toby, Ph.D. Leader, Crystallography Team > [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 > voice: 301-975-4297 National Institute of Standards & Technology > FAX: 301-921-9847 Gaithersburg, MD 20899-8562 > http://www.ncnr.nist.gov/xtal > ******************************************************************** > > > >
