[GSAS-II] "copy results to next histogram" option: Unexpected behavior
Ivo Alxneit
ivo.alxneit at psi.ch
Tue Sep 24 01:22:06 CDT 2019
Dear all
I performed a sequential refinement (7 batches with 1250 histograms
each, results are spliced together). During the nth refinement I refined
cell parameters of one of the phases (phase A). The result, see blue
curve of attached pdf. During the next refinement I removed these cell
parameters from the list of the parameters to be refined but refined
other parameters. I also selected the "copy results to next histogram"
option. Unexpectedly, I find that also the cell parameters of phase A
have been copied forward during the refinement (red curve in pdf): For
each batch the result of the first histogram is used throughout the
whole batch leading to the horizontal segments in the red curve. Is this
really the intended behavior? I would expect that only refined
parameters are copied forward to be used as starting values. Non-refined
parameters should not be touched.
Any clarification appreciated.
Ivo
--
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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