[GSAS-II] GSAS-II Digest, Vol 291, Issue 1

[Creuziger, Adam Abel (Fed)]

Re Yifeng:

I am not sure on exactly what units are for "phase fraction”, but looking athletic GSASIIpwd.py it looks like this is the scale of the histogram for this phase. That can get a little convoluted with the Histogram Scale Factor in sample parameters.  You can set a constraint for this if you have multiple phases (constraints-> histogram/phase -> ‘Scale’   I end up with 0:0:Scale+1:0:Scale=1 as the equation)

The weight. fraction includes the atomic weight (including occupancy) divided by the unit cell volume. I found this description on line 132 of GSASIIddataGUI.py.

For exporting, Export-> Powder data as-> Text file  worked to some extent.  I’ve also been using the scripting toolkit, and that works well.

____________________________
Dr. Adam Creuziger
National Institute of Standards and Technology (NIST)
Gaithersburg, MD USA 20899.8553
Office 301-975-6015
adam.creuziger at nist.gov<mailto:adam.creuziger at nist.gov>

Visiting Research Affiliate Faculty, Metallurgical and Materials Engineering. Colorado School of Mines

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