[GSAS-II] Wrong data reported in "Sequential Results" table

[Toby, Brian H.]

Yes indeed. We never thought to test with a sequential refinement where non-zero Dij values were not refined and the sequential table was constructed with the reciprocal cell tensor terms updated by only the refined Dij values. This is now fixed in version 3859.

Brian

> On Mar 21, 2019, at 2:36 AM, Ivo Alxneit via GSAS-II <gsas-ii at aps.anl.gov> wrote:
> 
> 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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