Dear all GSAS-II binary directory: /fast_home/alxneit/miniconda3/envs/gsas/GSASII/bin 8 values read from config file /home/alxneit/.G2local/config.py Python module versions loaded: Python: 3.7.2 wx: 4.0.4 matplotlib: 3.0.2 numpy: 1.15.4 scipy: 1.2.0 OpenGL: 3.1.1a1 PIL.Image: 5.4.1 Platform: linux 64bit x86_64 This is GSAS-II revision 3857
I noticed that wrong numbers might be reported in the "Sequential Refinements" table for some of the cell parameters. In my case I refine in R-3ch, thus D11 and D33 define the hydrostatic/elastic strain. I only refine D11 but have inserted individual, non-zero values for D33 for the different histograms. The Results table lists a-values that vary (correct) but constant values for c, namely the values given for c in the Phases->General tab. So it seems that only refined Dij values are used to calculate the unit cell dimensions in the Results table and non-refined ones are assumed to be zero. I also fear that the cell volumes reported are wrong too. I assume (but did not check. I am far too unfamiliar with the code) that the correct strain tensor is applied in the actual refinements (using the individual non-refined, non-zero Dij of each histogram). gruss -- Dr. Ivo Alxneit Catalysis for Energy Group Bioenergy and Catalysis Laboratory phone: +41 56 310 4092 Paul Scherrer Institute fax: +41 56 310 2688 CH-5232 Villigen gnupg key: 0x515E30C7 Switzerland https://www.psi.ch/ceg/
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