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

[Ivo Alxneit]

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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