Full Year 2019
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>> 7 February 2019 : New version of BondStr. Magnetic R-factors in Shubnikov options. Correction of bugs.
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- The program BondStr and its interface have been updated. The program has been published in
Journal of Applied Crystallography this year and the supplementary information accompanying
the article contains a manual of BondStr. Please use the following reference for citing the
use of the program:
"An investigation of the structural properties of Li and Na fast ion conductors using high-throughput
bond-valence calculations and machine learning", by Nebil A. Katcho, Jesus Carrete, Marine Reynaud, Gwenaelle Rousse,
Montse Casas-Cabanas, Natalio Mingo, Juan Rodriguez-Carvajal and Javier Carrasco,
J.Appl.Cryst.(2019),52, 148-157
- When using the Shubnikov formulation (and also symmetry modes) for refining magnetic and crystal
structures with neutron diffraction, a global R-Bragg factor was output. Now the Nuclear and Magnetic
R-Factors are output, moreover a so called "Pure Magnetic R-Factor" is also calculated for reflections
containing only magnetic contribution. Moreover one can use a d-spacing limit for calculating magnetic
contributions distinct from the usual DLIM instruction. One has to provide the command: MDLIM n_pat d-spacing
within the COMMANDS section. Now the instruction "save_mag_strf" outpus the list of saved magnetic structure
factors and magnetic interaction vectors for all patterns in files with extension *.mstf
Example:
........
!Name of my phase ...
COMMANDS
MDLIM 1 1.8 MDLIM 2 1.8 MDLIM 3 1.9 MDLIM 4 2.0 MDLIM 5 2.2
save_mag_strf
END_COMMANDS
- In the program WinPLOTR-2006 a bug concerning the output of the different colours of reflections
has been corrected.
- Some bugs in the Linux version of EdPCR have been corrected. EdPCR was crashing when opening and clicking in
the profile refinement dialog.
- Correcting a bug in FullProf, only with TOF, when Nor=1 was selected and fixed symmetry operations are provided
by then user. If a symmetry operator representing a centre of symmetry (e.g. SYMM -x,-y,-z) was present explicitly
in the list of operations of a magnetic phase the preferred orientation was wrongly calculated (half the true value)
producing a change in the value of the magnetic moment that was higher by a factor of sqrt(2). This has now be corrected.