How to output correlation matrix in GSAS
Dear Experts, This might be an FAQ. Where (in which file) can I find correlation matrix in GSAS? Regards, Dan Shim
Re: Rigid body constraints on perovskite structured materials
Dear Bob, Thank you very much for the answer. Is anyone aware of papers or published results which use Rigid-body constraints of GSAS to refine the structures of perovskites (or any 3D network structures)? Thank you. Dan Shim Von Dreele, Robert B. wrote: Dear Dan (& everyone else), They probably can to some extent. Since the "rigid bodies" in GSAS can have refinable internal coordinates they might be suitable for this kind of work. It might take some imaginative design for the refinement in how the octahedra are described so you should think on it. It won't be simple. The trick will be considering what happens to the linknig O-atoms. Best, Bob Von Dreele ____ From: Sang-Heon Shim [mailto:[EMAIL PROTECTED] Sent: Thu 11/11/2004 6:42 PM To: [EMAIL PROTECTED] Dear experts, I wonder if the rigid-body constraints of GSAS can be used for the polyhedra which are linked each other, such as octahedra in perovskite structured materials. Or is the application of the rigid-body constraints strictly restricted to isolated polyhedra in crystal structures? Thanks. Dan Shim
Rigid body constraints on perovskite structured materials
Dear experts, I wonder if the rigid-body constraints of GSAS can be used for the polyhedra which are linked each other, such as octahedra in perovskite structured materials. Or is the application of the rigid-body constraints strictly restricted to isolated polyhedra in crystal structures? Thanks. Dan Shim
GSAS question
Dear Expert, I want to plot background subtracted calculated and observed histogram data using other softwares (e.g., IGOR). hstdmp gives me 0's in background column (I probably did something wrong). Would you let me know how I can get background subtracted histogram data? Thanks. -- Dan Shim -- Sang-Heon Dan Shim Department of Geosciences Princeton University Princeton, NJ 08544-1003 email:[EMAIL PROTECTED] http://www.princeton.edu/~sangshim office: 609-258-3261 fax: 609-258-1274 home: 609-279-9233 --
Meaning of phase fraction parameters in GSAS
Hello, everyone I am sorry for FAQ. What is the meaning of phase fraction parameter in GSAS? Is it volume fraction or weight fraction (even something else)? Thank you. -- Dan -- Sang-Heon Dan Shim Department of Geosciences Princeton University Princeton, NJ 08544-1003 office:(609)258-3261 fax:(609)258-1274 home:(609)258-8977 http://www.princeton.edu/~sangshim [EMAIL PROTECTED] --
GSAS with EDS data
I am analyzing energy dispersive x-ray diffraction data. It looks to me that GSAS only supports Gaussian function for EDX data. Anyway I have big problem to fit profile function. After some point, calculated peaks won't be broadened, so that I have bad fitting situation. Further running is not helpful. What is wrong with this? Thanks in advance. -- Dan -- Sang-Heon Dan Shim Department of Geosciences Princeton University Princeton, NJ 08544-1003 office:(609)258-3261 fax:(609)258-1274 home:(609)258-8977 http://www.princeton.edu/~sangshim [EMAIL PROTECTED] --
GSAS with energy dispersive data
Hello, GSAS experts, I have energy dispersive x-ray diffraction data from NSLS X17C. I would like to try GSAS to read this data file and do some refinements. I would like to know how can I prepare data file and instrument file. If I can get examples, I would appreciate. In addition, how can I make GSAS recognize fluorecent peaks (such as Kalpha, Kbeta of Pb, and so on) and treat them separately during refinement? Thanks. -- Dan -- Sang-Heon Dan Shim Department of Geosciences Princeton University Princeton, NJ 08544-1003 office:(609)258-3261 fax:(609)258-1274 home:(609)258-8977 http://www.princeton.edu/~sangshim [EMAIL PROTECTED] --
