Full Year 2020
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>> 25 September 2020 : Summary of changes in WinPLOtr-2006 and FullProf from June to September 2020
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- Changes in FullProf for using amplitudes of magnetic symmetry modes in Bohr magnetons.
For that the instruction REFERENCE_CELL followed by the reference cell parameters
(that used in generating the PCR file from ISODISTORT) is needed.
The program internally changes the basis vector to unitary vectors in the unitary reference frame {a/|a|, b/|b|, c/|c|}.
The new PCR file maintains the basis vectors with the normalization performed in ISODISTORT but the coefficient
(normally =1.0) is changed.
Example:
. . . . . . . . . . . . . . .
!---------------------------------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.4267 Magnetic R-Factor: 4.3742
!---------------------------------------------------------------------------------------------------------
My Compound (Magnetic modes at HT: T > 15K) : P_a2_1/c (P_b 1 1 2_1/a) Num=14 FIX xyz
!
COMMANDS
reference_cell 13.166700 10.310600 11.113500 90.000000 90.000000 90.000000
END COMMANDS
!Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More
9 0 0 -6 2 0 36 2442.9751 0 0
!Contributions (0/1) of this phase to the 1 patterns
1
. . . . . . . . . . . . . . .
- Modifications in FullProf to take into account the possibility to apply linear restraints as
a function of the temperature of the pattern. This can be achieved by putting the instruction
T>xxx or T15.2) and no space is allowed within the instruction.
- Changes in FullProf for applying restraints or not in the modulus of magnetic moments as a function
of temperature. Similar to linear restraints. Example: Cu_a 0.001 0.002 T>15.0
- Changes in FullProf for saving intermediate *.sum files in sequential refinements.
- The output mCIF file generated by FullProf is not correct in some cases in which there are
more than one commensurate propagation vector. For doing that we suggest to use the new
version of FP_Studio that allows to generate an mCIF file with all the moments within
a supercell defined by a box of the form:
box 0 n1 0 n2 0 n3
with n1,n2,n3 integers.
- Changes in WinPLOTR-2006 to output columns file when working with .seq files
WinPLOTR-2006 has also been changed to open ISIS-generated *.gss on clicking.
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>> 19 June 2020 : Changes in WinPLOtr-2006 and FullProf concerning superspace
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- The *.prf file for single crystal has been changed in case of using superspace description
of magnetic structures. Now Winplotr-2006 is able to display the full set of indices for
each reflection and its character (magnetic, nuclear or mixed) for single crystal *.prf files.
- The maximum number of Q-coeffients has been updated to 6. In reading single crystal reflections
an error condition is raised if there are reflections without the corresponding Q-coefficients
described in the PCR file
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>> 9 June 2020 : New options in GLOpSAnn and FullProf
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- The program GLOpSAnn has been updated and two new options have been implemented.
REF_WITHIN delta: The optimization of coordinates in done within a box of size delta (in angstroms)
in each x,y,z direction.
LOCAL_REF n_points: This allows a local optimization instead of simulated annealing starting with
n_points initial points using the algorithm of divide an conquer implemented in
the public UNIRANDI procedure.
One can use simulated annealing together with REF_WITHIN, but not with LOCAL_REF. Local optimization
using simulated annealing is normally performed if the usual keyword Local_Optimization is present and
the value of Threshold is provided. See manual of GLOpSAnn.
- Now in FullProf, using the multi-pattern format of PCR files, it is possible to have the PCR file
in a directory and the data files in another one. This now works also for sequential refinements respecting
the rules given in notes: 25 September 2013, 2 April 2014, and 1 March 2017.
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>> 5 May 2020 : Correcting a bugs in TOF with superspace
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- An error in handling reflections, for the case of TOF neutron diffraction data,
using superspace description of magnetic structures has been corrected.
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>> 6 April 2020 : Correcting bugs and updating the version of FullProf
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- The refinement of occupation factors in flipping ratio data treatment is now possible.
- Errors in writing reflections using JBT=+/-10 and explicit use of propagation vectors in
the output file as well as the calculation of the R-factor for sattellites in this case.
- Correcting a bug in the P1-CIF file generated for VESTA when using propagation vectors without
superspace approach. Only part of the structure was written and some moments appear duplicated
with different oritentation in the plot of the structure. This bug was introduced at the moment
of implementing the supercell for superspace approach.
- The calculation of the magnetic R-factors when using Shubnikov groups has now been implemented
for single crystal work. I was only working for powders.
- Depending on the Linux installation sometimes appears a segmentation fault on running superspace
based problems. This is due a stack limitation. This behaviour can be cured just typing the
command: "ulimit -s unlimited" in the terminal windows from which the FullProf suite will be
run by typing: prompt> tfp &
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 7.30 - Mar2020-ILL JRC) **
**********************************************************
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>> 24 January 2020 : Correcting a bug in the extraction of profile for simulated annealing using Shubnikov groups
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- The posiblility of using simulated annealing with profile (see note of 9 October 2019) was
not working using a Le Bail fit in a separated phase using Shubnikov groups for generating
reflections together with Rietveld on a fixed phase to extract only the calculated magnetic
profile in the file *.spr. Now this has been corrected by puting Ipr=-2,Jvi=+/-10, Jbt=2 and
Isy=2.
- Other minor changes have been performed.
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>> 10 January 2020 : Removing XLENS documentation and unused files
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- We have removed the XLENS documentation from the FullProf Suite distribution because the program
XLENS has now its own GUI and documentation that can be found at:
https://departments.icmab.es/crystallography/software
- Protection against pathological values in the L. Finger procedure for refining asymmetry.