Full Year 2015
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>> 22 May 2015: Correction of a bug in calculated ATZ in special conditions
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- The calculation of ATZ for a phase containing a single atom in the asymmetric unit
in a position (x1,y1,z1) was incorrect if the next phase in the PCR file started
just with an atom in the position (x1,y1,z1). This has been corrected in the
present version of FullProf.
Thanks to Irmgard Buchberger for communicating this bug.
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>> 18 May 2015: Small changes
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- Changes and improvements in the format of the VESTA file generated by FullProf and
BondStr.
- Changes in DataRed for reading correctly the flipping ratio file generated by the
diffractometer D3.
- Change of compilation options of the CFML_Profile_TOF.f90 module in the library
CrysFML that was giving NaN in some circumstances. This behaviour disappears when
reducing the optimization level of the Intel Fortran compiler.
- Modifications for reading the maximum entropy density file generated by CCSL for the
most general case, when the storing of the density matrix is in an arbitrary order.
- Correction of the "pgrid" file for VESTA generated by FullProf when refining flipping
rations for obtaining spin-density maps.
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>> 7 April 2015: Correction of small bugs
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- Bugs in the output file *.fst for non-centrosymmetric pure magnetic structure. The plot was
adding a centre of symmetry for the magnetic atoms. With the previous version of FullProf the
fst file had to be corrected in the space group eliminating the centre of symmetry (eg. F -1
had to be changed manually to F 1). If the magnetic structure was represented together with
the crystal structure (true space group) there was no problem.
- Adding the format Fou=6 (maximum entropy) for single crystals in FullProf (it was already
working for powders).
- Small corrections in WinPLOTR-2006, GBasIreps and BondSTR.
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>> 13 February 2015: New version of the FullProf Suite. Distribution of the program GLOpSAnn
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- A series of minor bugs have been corrected various programs (WinPLOTR-2006, Toolbar,etc)
- A console program, GLOpSAnn, is now distributed within the FullProf Suite. This program
is able to solve crystal structures using Global Optimization with Simulated Annealing
using a series of combined cost functions. It needs an input file of extension CFL and
a short description is accessible from the Toolbar as a PDF file. A subdirectory of the
Examples directory contains CFL files ready for use. The program may be invoked from the
Toolbar (Menu > Programs > GLOpSAnn) and run automatically if a CFL is loaded in the
Toolbar, or from a terminal invoking the name of the program followed by the name of the
CFL file. A GUI will be provided in the near future.
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>> 16 January 2015: New version of the FullProf Suite. Distribution of the program Faults
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- A series of minor FullProf bugs have been corrected in the current distribution
that has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.60 - Jan2015-ILL JRC) **'
**********************************************************'
- The toolbar has been changed to include new settings for working with FullProf and
other programs like GFourier, Fp_Studio, VESTA, etc.
A new button for running the console program FAULTS has been included.
- New changes in WinPLOTR-2006. It is now possible to save a file of extension *.w3d from
a surface plot of diffraction patterns and visualize and print it using the application
3DView (from Winteracter) that is accessible from the menu Programs in the Toolbar.
- A new version of (G)Bond_STR allows to calculate bond-valence sum (BVS) maps selecting the
mismatch from the expected valence of a probe cation or anion. A VESTA file (extension *.pgrid)
with the BVS map. New BV parameters provided by Stefan Adams (softBV) are accessible. Calculations
of Bond-Valence Energy Landscape (BVEL) can also be performed with the new version of (G)Bond_STR.
The new facilities allow to estimate ionic conduction paths.
- New console utilities:
The program CrysCalc (written by T.Roisnel) is able to perform many kinds of crystallographic
calculations using the comand line and keywords. The program is able to read many kinds of
input files (CIF,RES,PCR,CFL,...) to get structural parameters and it may be used for creating
different kinds of files. The documentation is accessible from the toolbar.
The web site: www.cdifx.univ-rennes1.fr/cryscalc can be used for updating the program irrespective
of the use of the FullProf Suite.
The program CrysCalcon is a console menu-driven utility for performing symmetry, geometrical
and crystallographic calculations.
- The program FAULTS is now distributed within the FullProf Suite. This program is based on DIFFaX
and allows to perform Rietveld-like refinements of layered materials with stacking faults.
The documentation is accessible from the toolbar. Some examples have been included and a console
application (accessible from a terminal) called DIFFaX2FAULTS has been included as a way of transforming
converting DIFFaX files to FAULTS files. The program can be invoked directly with its name followed
by the full name of the DIFFaX file. Whe no name is given as argument of the program, a question
will be asked by the program concerning the name of file to transform.
We hope that this distribution will allow a feedback that allows to validate all the calculations
and correct possible bugs.