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 [email protected]<mailto:[email protected]> Visiting Research Affiliate Faculty, Metallurgical and Materials Engineering. Colorado School of Mines
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