Full Year 2011
----------------------
>> 27 October 2011: Correction of another bug introduced in FullProf (June 2011 version)
----------------------
- The background was set to zero inadvertently for all simulations (JOB=2,3) of powder diffraction
patterns just at the output of the files and in the plot of the pattern. This bug has now been
corrected and the calculated background is output in the appropriate files.
----------------------
>> 14 October 2011: Correction of a bug introduced in FullProf (June 2011 version)
----------------------
- A control of divergence was not properly set when several single crystal patterns
were treated simultaneously and no powder pattern was present. This was giving
systematically a message or "unrecoverable divergence" preventing the refinement.
This is now corrected.
- The behaviour of the program has been changed when conditions of divergence are found.
Instead of interrupting the run, the program finish smoothly allowing inspection of
the screen output.
----------------------
>> 20 September 2011: Improvements of output with several k-vectors in the same phase
----------------------
- When several k-vectors exist and they are treated within the same phase the output has been
changed and an additional control of the equivalence of k and -k has been added.
In order to get a proper output for Fp_Studio it is necessary that the repeated atoms (one
per k-vector) are given jointly. An example of this case has been added in the Examples directory
of the FullProf suite (read examples.txt). It corresponds to the case of DyMn6Ge6 (a conical
structure with k=0 and k=(0,0,d), the PCR file is called dy2k.pcr (to be used with dy.dat).
- Correction of a bug introduced in GFourier (from June 2011). It was crashing if the file
gfourier.dir was absent from the FullProf_Suite directory.
----------------------
>> 15 September 2011: Correcting a bug in the CIF files when using symmetry modes
----------------------
- A bug was introduced when the output of standard deviations in the conventional coordinates
of the CIF files was implemented from symmetry modes amplitudes. The standard deviations
were correct but the positions were wrong. This has now been corrected.
----------------------
>> 19 July 2011: New version of FullProf. Corrections in comments and clarifications
----------------------
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.20 - Jul2011-ILL JRC) **'
**********************************************************'
- Changes in output comments and some internal changes to improve again the automatic
generation of constrains.
- In previous versions of FullProf, and in the manual, there were some inconsistencies
concerning the meaning of SyCos and SySin. Hereafter their meaning is the following:
1:For constant wavelength neutron diffraction (ILO=0) and synchrotron radiation (ILO=3)
it is assumed that the geometry is Debye-Scherrer, so they correspond to perpendicular
and parallel displacement parameters. The shift of a Bragg peak with respect to the
theoretical 2Theta angle is given by the formula:
Shift(2Theta) = zero + SyCos * cos(2Theta) + SySin * sin(2Theta)
Note (new): If conventional X-ray diffraction is used in Debye-Scherrer mode
one has to put ILO=-2
2:For X-rays with Bragg-Brentano geometry (ILO=0) the term SyCos corresponds to the
effect of displacement of the flat sample with respect to the tangent of the
focusing circle in the direction perpendicular to the sample surface; the term
SySin corresponds to the displacement of the peak due to the transparency of the
sample. The formula in this case is:
Shift(2Theta) = zero + SyCos * cos(Theta) + SySin * sin(2Theta)
Notice the argument of the cosine term is �Theta� and not �2Theta� as is the
case for the Debye-Scherrer (capillary) geometry.
These changes appear clearly in the output files with changes in comments for the
different cases. For conventional X-rays using Debye-Scherrer geometry one has to
put hereafter ILO=-2 otherwise the calculation of the displacement is done using the
formula for Bragg-Brentano.
----------------------
>> 4 July 2011: Improvements on automatic constraints and absorption corrections for two wavelengths
----------------------
- In the current version of FullProf there were bugs in some Wyckoff positions for the automatically
generated constraints. The users was obliged to put by hand the constraints using the appropriate
refinement codes. In the new version this has been corrected hopefully. The use of the "VARY xyz b"
command as well as the automatic conversion from Biso to Betas seems to work correctly for all the
Wyckoff positions for all space groups.
- A new mu-R coefficient may be introduced when using two wavelengths. The new coefficient is
provided in the same line as the old one in the last position.
Example:
! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1
2.520000 1.260000 0.15000 50.000 6.0000 0.0000 0.8020 160.00 0.0000 0.4010
- In the new version of FullProf the calculation of ATZ takes into account the first and second
atom of the list. In a compound with all sites partially occupied, it is supposed that the two
first atoms are in the same site and occupy fully the site. In this case the value of ATZ is
correctly calculated.
----------------------
>> 28 June 2011: Correction of a bug appearing in Le Bail fits
----------------------
- The changes made the 18 April had a bad side effect for Le Bail fits simultaneously with
least squares refinement of some profile parameters. This has been corrected maintaining
the objective of the possibility of refining profile in which the intensities are not
"counts".
----------------------
>> 17 June 2011: Chebychev polynomials (up to 24 coefficients) for background modelling
----------------------
- The use of orthogonal Chebychev polynomials for fitting the background is accessible
by putting Nba=-5. Up to 24 coefficients may be refined. The first one represents always
the average background level. This is by far the most stable way of refining background
parameters. The coefficients must appear in the PCR file at the same place as for cosine
Fourier series. The example cecoal.pcr (in the Examples directory) has been modified in order
to be treated using Chebychev polynomials.
- Correction of a bug in the Toolbar: when the "last directory" string was longer than
80 characters the Toolbar was unable to remember the last working directory. The full
path can now have up to 240 characters.
The default setting of the Toolbar for MacOS uses the default editor and the default
browser (e.g. TexMate, Safari) defined by the system.
----------------------
>> 10 June 2011: Changes in FullProf: global parameters can be refined/fixed using VARY and FIX
----------------------
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.10 - Jun2011-ILL JRC) **'
**********************************************************'
- In the present version of FullProf the possibility of using two lines starting with VARY and FIX
for controlling the refinement of global parameters of each pattern has been implemented.
Moreover using this method one can refine the ratio of the intensity of the two wavelength
components in a constant wavelength (CW) pattern.
The lines must be provided in the PCR file just after the place in which appear the following
items: Lambda1, Lambda2, ... (CW) or Bkpos, Wdt, Iabscor (TOF).
The first line should be the VARY line and the second one the FIX line. After this two
master keywords, other keywords may be give for refining or fixing different parameters.
The presently available keywords are the following (notice that they are case sensitive)
Global keywords:
backgd : all linear interpolation background parameters outside excluded regions
add_back : all additional parameters of the linear combinations of external profiles
back_nn : Background parameters from 1 to nn are varied or fixed
Microabs : Microabsorption parameters (P0, Cp, Tau -> only with FIX)
CW:
zero, sycos, sysin, P0, Cp, Tau
ratio -> Ratio of the intensity of the two wavelength components
TOF:
zero, dtt1, dtt2, Zt, dtt1t, dtt2t, xcross, width
All this can be combined with the traditional method of putting manually the codes
(or just a 1.0) for refining parameters.
Example:
................
!
! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1
1.540560 1.544330 0.45002 25.000 15.0000 0.9100 0.0000 30.00 0.0000
!
VARY ratio back_4
FIX Tau
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
6 0.10 1.00 1.00 1.00 1.00 25.0000 0.025000 143.0000 0.000 0.000
!
!
20 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
0.02702 11.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 1
!
! Microabsorption coefficients for Pattern# 1
! P0 Cod_P0 Cp Cod_Cp Tau Cod_Tau
0.0000 0.00 1.1972 141.00 0.1324 0.00
! Background coefficients/codes for Pattern# 1
2.0000 -17.493 6.2242 -0.59210 0.0000 0.0000
151.000 181.000 191.000 201.000 0.000 0.000
.............
- Small bugs have been corrected in the Toolbar and other applications.
- Strong development of WinPLOTR-2006 for visualising experimental data obtained with 2D
detectors at ILL is being done. A detailed account will be described shortly.
----------------------
>> 24 May 2011: Correction of a bug in FullProf introduced in the version from March 2011
----------------------
- A bug in FullProf was introduced in the version distributed from March due to a wrong modification
of CrysFML.The bug appeared only with input data of type Ins=10 with non explicit information
about the step size (the program assumed non-constant step) and consisted in the calculation
of zero intensities of the peaks at the high-Q side of the pattern. This is now corrected.
- Minor changes have also been included: now the CIF file when using symmetry modes export
the conventional structure with standard deviations on coordinates.
----------------------
>> 9 May 2011: Improvements in WinPLOTR-2006. FullProf reads now XYsigma files as
---------------------- additional background profiles.
- The saving of files from WinPLOTR-2006 has been improved: XYSigma files can be exported
preserving the format conventions used in FullProf. In particular smoothed patterns (after
a Fourier filtering) can be saved when the smoothed is alone in the screen (to be selected
by using the "Show" item in the "Profiles" menu). The saving of Instr=0 format has also
been improved.
- FullProf is able to read additional background files (See notes of 24 July 2006 and of
28 July 2003) in XYSigma format (Ins=10). The extension of the files should be: *.bac
This format is automatically selected if Ins=10 in the PCR file.
----------------------
>> 18 April 2011: Changes in R-Bragg and the IRF-files for TOF
----------------------
- The calculation of R-Bragg and RF-factor has been changed in order to take into account
the fact that in many cases in profile intensities have been normalised to values that
are much smaller than "counts". This eliminates the necessity to multiply the profile
intensities and standard deviations by a factor of the order of 1000 in order to obtain
correct values for R-Bragg and RF. The change has no effect for intensities corresponding
to counts.
- In all TOF cases Res=5 and Res=6 the new keyword ZD2TOF (and ZD2TOT) can be given instead
of D2TOF (and D2TOT). In such cases the zero point value is given before Dtt-values.
Examples:
For Res=5 the line "ZD2TOF Zero Dtt1 Dtt2" may replace the old line "D2TOF Dtt1 Dtt2 [Zero]"
For Res=6, the following lines may replace D2TOF and D2TOT lines
! Zero Dtt1
ZD2TOF 1.23 7478.332
! Zerot Dtt1t Dtt2t x-cross Width
ZD2TOT 0.48 7459.7754 19.9522 1.2640 2.3630
- Changes in the comments of the PCR file for Npr=10 have been introduced to be consistent
with Npr=9,13 if an IRF-file is used. Now only the shifts w.r.t. IRF values are refined
in the PCR file if Res=6.
- The most important changes concern lookup tables for profile functions Npr=9 and Npr=13
(Res=5). Two new keywords LIST_SHIFT and LIST_SIG_GAM_ALF_BET_SHIFT have been introduced
(see note of 25 October 2009 and 12 December 2005 for previous changes and details).
As for other cases the keywords are followed by the number of points given in the lines
following the keyword line.
LIST_SHIFT npoints (in this case, the instrumental SIGMA, GAMMA and ALFBE parameters should be given)
LIST_SIG_GAM_ALF_BET_SHIFT npoints ( no SIGMA, GAMMA or ALFBE keywords should appear in the IRF file)
In all LIST cases the keyword and number of points (npoints) is followed by a list of npoints lines
containing:
d-spacing, Shift (in micro-seconds) (for LIST_SHIFT)
d-spacing, sigma^2, gamma, alpha, beta and Shift (for LIST_SIG_GAM_ALF_BET_SHIFT)
----------------------
>> 6 April 2011: Extensive changes WinPLOTR-2006. Improvement of FullProf Studio
----------------------
- Changes in WinPLOTR-2006 for reading directly from the DataBase of the ILL have been
introduced. Single crystal 2D detectors and powder/amorphous/liquid diffraction patterns
can be read and plot. This is still in a testing stage together with a powder data
reduction utility program (not yet distributed).
- Changes in the event controls within FullProf Studio have allowed the diminution of the
processor workload when Fp_studio is not reading continuously.
----------------------
>> 14 February 2011: Extensive changes in Energy dispersive mode
----------------------
- The Energy dispersive option (Uni=2, in PCR file) was not working properly in the latest
versions of FullProf. It was and it is only available for Le Bail fits.
The only profile function available up to now for energy dispersive mode was the classical
Pseudo-Voigt function with explicit refinement of the eta-paramameter.
Extensive changes have been made in order to implement microstructural parameters using
the Thompson-Cox-Hasting (NPROF=7) approximation for Voigt functions.
It is now working properly and two examples files will be provided in the "Examples"
directory of the FullProf Suite.
- Instrumental resolution function files for NPROF=7 can be written for energy dispersive
mode (Not finished ... this note will be completed later)
----------------------
>> 8 February 2011: Small bugs corrected
----------------------
Few bugs have been corrected. The most important are:
- Generated CIF files for single crystals were giving errors when reading the data
reduction item.
- The standard deviations of cell parameters for hexagonal and trigonal systems were wrongly
written in the final list of parameters in the *.out, *.cfl and in *.seq files.
In *.sum files they were OK.
- In Linux console fp2k program was outputting "MacOS" version.
- The indicator "2" for output of Irreps modes for Fp_Studio (see note of 11 January 2009)
in the case of several phases described with modes was not correctly written in the
generated PCR file after refinement.
----------------------
>> 14 January 2011: Update of FullProf. Small bugs corrected. New tools
----------------------
- There was a long time without updating the FullProf Web site (more than 6 months). The
current version includes changes performed during all this period. The comments keep
the date in which the changes were made.
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.00 - Jan2011-ILL JRC) **'
**********************************************************'
- Simulated annealing for powders were not working if the column of "1" values for the code
of reflections was absent in the previous version of FullProf. This was not the case in older
versions. Now the correction makes it compatible with the oldest versions. Even if there is
no column with "1" the program works for powder integrated intensities.
- Two small console programs have been included: Search_TwinLaws and Get_Conv_Cell. The first
one requires a very simple *.cfl file containing the unit cell the space group a tolerance
factor and a range for integer values and the second on does not requires any input file.
The source code of these programs as well as other programs and a quite complete set of
Fortran 95 modules for Crystallography are publicly available in the
CrysFML repository: http://forge.ill.eu