Full Year 2009
----------------------
>> 25 October 2009: Output of IRF files for TOF and new lookup tables for treating
---------------------- the resolution of TOF diffractometers
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 4.70 - Oct2009-ILL JRC) **'
**********************************************************'
- A file called "TOF_irf_file.irf" is automatically created if no resolution file is used for
treating a TOF diffraction pattern. This file contains the information needed to use it as
an IRF file using Res=5 (see next item) after some minor editing.
- New keywords for TOF when Res=5 using the profile function Npr=9 have been introduced. This
concerns the cases of lookup tables. Up to now, only the the case of the alpha and beta, rise
and decay, parameters was possible to be treated with a lookup table (see note of 12 December 2005)
using the keyword LISTALFBET followed by the number of points and a list of d-spacing, alpha and
beta values. Now we can use also sigma^2 (Gaussian variance) and gamma (FWHM of Lorentzian component)
or the whole set of the four items: sigma^2, gamma, alpha, beta as a function of d-spacing.
The keywords available for using lookup tables are:
LISTALFBET npoints (in this case, the instrumental SIGMA and GAMMA parameters should be given)
LISTSIGGAM npoints (in this case, the instrumental ALFBE parameters should be given)
LIST_SIG_GAM_ALF_BET 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, alpha and beta (for LISTALFBET)
d-spacing, sigma^2 and gamma (for LISTSIGGAM)
d-spacing, sigma^2, gamma, alpha and beta (for LIST_SIG_GAM_ALF_BET)
The last case is generated by FullProf itself in the case of not using an IRF file (see previous item)
The maximum number of points should be lower than 400 (npoints_max=400).
----------------------
>> 19 September 2009: Global amplitudes of Irreducible Representations
----------------------
- The global amplitudes of irreducible representations corresponding to the description in terms
of symmetry adapted modes in distorted structures are now output in both *.out and *.sum files.
- A misbehaviour of wfp2k when clicking on the "Run" menu after a first run of the program has
been corrected.
----------------------
>> 24 August 2009: Corrected behaviour of Fourier program in windows. New output file
----------------------
- The Fourier program was crashing when a big unit cell or a dense grid was used. This was due
to a small stack used in the linking process. This is now hopefully corrected.
- A new file can be generated in FullProf containing the magnetic structure factor and magnetic
interaction vector for magnetic phases. The file has the name "codefile_phn.mstf", where
"n" in "_phn" is the number of the phase. For writing this file one has to introduce
the keyword: save_mag_strf in the list of commands associated to a particular phase.
Example:
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.42
!-------------------------------------------------------------------------------
Ho2BaNiO5 (Symmetry op. of Gk)
!
COMMANDS
save_mag_strf
END_COMMANDS
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
6 0 0 0.0 0.0 1.0 10 0 -1 0 0 151.470 1 5 1
.....
----------------------
>> 24 June 2009: New utilities and new version of WinPLOTR-2006
----------------------
- In the new release of the FullProf Suite there are a series of changes in some programs
that we hope improve the capabilities of the suite.
TFP: Toolbar of the FullProf Suite
We have started to fill up the crystallographic calculator button by launching an
interface for a series of small utility programs. By clicking in the button "Run
Crystallographic Calculator" a new window with three icons opens. Each icon corresponds
to a new utility program. At present we have the following programs:
- Symmetry Procedures: provides information about space groups. In future releases we
will include facilities for calculating subgroups, arbitrary settings, etc.
No input file is needed
- Reciprocal Space Visualizer: program to visualize measured 2D sections (or 3D regions)
of reciprocal lattice corresponding to single crystal diffraction patterns (X-ray, Electron
or Neutron Diffraction). The program needs an input file of extension ".cfl" containing
at least the three instructions concerning the unit cell, the space group and a file
with (measured or calculated) hkl and intensities (free format h k l Int sig).
The programs allows to visualise resolution circles, zone axis patterns (useful for Electron
Diffraction), etc.
In future releases we will include structure factor calculations and generation of the
calculated reflections file.
- Powder Pattern
Needs a *.cfl file with atoms. This kind of file is the same we use for Bond_Str.
They can be generated by FullProf. This program calculates conventional constant
wavelength powder diffraction patterns but it allows also to calculate a pattern
using a supercell with random distortions (box given in angstroms).
- WinPLOTR-2006
New improvements have been introduced in WinPLOTR-2006. In particular the fitting
option is now available. There are still some small problems to be solved but it
works similarly to that or WinPLOTR (Windows) except that the selection of peaks
can be done without selecting the point for FWHM calculation.
Improvements in the plot of 2D detector data. The database of the ILL can now be
accessed directly (when working inside ILL) to display experimental data (Numors)
corresponding to measurements performed with D9 or D10. Logarithmic or square root
visualisation of intensities, as well as intensities along a line, are possible.
When working outside ILL the program needs to select a directory where the numors
to be visualised are stored.
Not everything has been checked, so please send us a message if you find errors
or bugs.
A new item in the "File" menus has been introduced this allows the following readings:
1: SEQ files coming from sequential refinements with FullProf.
2: It can also read file with extension ".gdf" (for general data file) in which data
of whatever kind can be stored. They can be displayed by WinPLOTR-2006. The format of
the GDF files is based on keywords and values. The data themselves are contained
between {/ .../}. The format is the following:
Keyword Value
Title General comment
Plot_Type Option (String with values = Polar, Histogram, PieChart, Polyline )
N_Plots n (Integer containing the number of sets to ve plotted)
Legend_X Legend for X-axis (optional string)
Legend_Y Legend for Y-axis (optional string)
After this header the blocks with the n sets of data are provides as follows:
{/ Title of the block
Options: legend, marker, errbars (optional)
N_Points n (Number of points and following that the data values)
x1 y1 err1
x2 y2 err2
....
....
/}
Examples:
Histogram
----------------------------------------
Title Histogram test for WinPLOTR-2006
Legend_X Distribution
Legend_Y Frequency
Plot_type Histogram
N_Plots 2
{/ Sample 1
N_Points 10
1.00 2.00
2.00 5.00
3.00 15.00
4.00 10.00
5.00 22.00
6.00 15.00
7.00 10.00
8.00 5.00
9.00 6.00
10.00 8.00
/}
{/ Sample 2
N_Points 10
1.00 4.00
2.00 8.00
3.00 10.00
4.00 12.00
5.00 15.00
6.00 17.00
7.00 13.00
8.00 10.00
9.00 6.00
10.00 12.00
/}
PieChart
-----------------------------------------
Title PieChart test for WinPLOTR-2006
Plot_type PieChart
N_Plots 1
{/ Sample 1
legend
N_Points 10
1.00 2.00 Carbon
2.00 5.00 Oxygen
3.00 13.00 Hidrogen
4.00 4.00 Magnesium
5.00 6.00 Sulfur
6.00 10.00 Nitrogen
7.00 20.00 Lanthanum
8.00 5.00 Yttrium
9.00 10.00 Fluorine
10.00 25.00 Unknown
/}
Polar
---------------------------
Title Polar test for WinPLOTR-2006
Plot_Type Polar
N_Plots 1
{/ Sample 1
N_Points 10
1.0 5.0
2.0 9.0
3.0 10.0
4.0 14.0
5.0 17.0
6.0 23.0
7.0 25.0
8.0 18.0
9.0 10.0
10.0 4.0
/}
Polyline
-----------------------------------------
Title Polyline test for WinPLOTR-2006
Legend_X Temperature(C)
Legend_Y a
Plot_Type Polyline
N_Plots 2
{/ Sample 1
marker
errbar
N_Points 20
0.00 9.7590 0.20
25.00 9.6590 0.20
30.00 9.5590 0.20
50.00 9.3590 0.20
75.00 9.1590 0.20
100.00 8.9590 0.20
125.00 8.8890 0.20
150.00 8.7390 0.20
175.00 8.6590 0.20
200.00 8.4590 0.20
225.00 8.3590 0.20
250.00 8.3090 0.20
275.00 8.3290 0.20
300.00 8.4090 0.20
325.00 8.6790 0.20
350.00 8.7790 0.20
375.00 8.9800 0.20
400.00 9.0490 0.20
500.00 9.1390 0.20
650.00 9.5590 0.20
/}
{/ Sample 2
legend
N_Points 20
0.00 8.7590
35.00 8.6590
40.00 8.5590
50.00 8.3590
90.00 8.1590
110.00 7.9590
125.00 7.8890
155.00 6.7390
185.00 6.6590
200.00 7.4590
225.00 7.3590
240.00 8.3090
295.00 8.3290
320.00 9.4090
335.00 9.6790
350.00 9.7790
385.00 10.9800
450.00 10.0490
520.00 10.1390
640.00 10.5590
/}
----------------------
>> 9 April 2009: Correction of some small bugs and changes in Flipping Ratio module
----------------------
- The latest FullProf and EdPCR versions (compiled with Intel Fortran Compiler) were giving an
error when more than 50 symmetry modes were present. This has been corrected in the present
version, however EdPCR is limited to 500 polarisation vectors and modes. Obviously a good
text editor is much better to handle big numbers of modes.
- The multipolar refinement, using flipping ratios as data, has been changed in order to
interpret the populations of the different multipoles as described by P. Coppens et al.
in the Volume B of ITC. For that the multipoles harmonics: dlmp = clmp * ylml (proportional
to the real spherical harmonics) are now used in the multipolar expansion.
When using Slater functions the Z-exponent and coefficient are given in atomic units.
- The dynamic plot of Obs vs Calculated intensities in running FullProf for single crystal data
was not correct when the reflections were not ordered in increasing sin(Theta)/Lambda.
This is now corrected.
- Other minor errors have been corrected elsewhere.
----------------------
>> 15 March 2009: New FullProf and WinPLOTR version. Yet another kind of magnetic domains
----------------------
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 4.60 - Mar2009-ILL JRC) **'
**********************************************************'
- Few cosmetic changes and corrections of small bugs have been performed
- A new version of WinPLOTR for Windows has been released.
- Another option has been introduced together with MAGDOMT in order to force the
program to interpret the magnetic domain as follows:
A magnetic domain is characterised by a complete symmetry operator of the space group
that has been lost in the transition. It corresponds to the magnetic structure
obtained by applying the symmetry operator to all representative atoms (obtaining
then other equivalent representants) and the rotational part to the Fourier
coefficient of the previous atoms
The keyword should appear in the same line as MAGDOM after the refinement codes
Example:
.....
COMMANDS
....
magdomt x,y,z : 0.80000 111.00
magdomt x+1/2,-y+1/2,-z : 0.20000 0.00
.....
END_COMMANDS
.....
- When commands like "magdom" or "magdomt" are given, the program generates an FST
file per given domain in order to display the magnetic structure of the corresponding
domain. The name of these files are constructed as "filecode_PhN_DomM.fst", where
"filecode" is the code of the PCR file N is the number of the phase and M is the
ordinal number of the domain. The normal FST files are also generated.
----------------------
>> 21 January 2009: New option with magnetic domains for single crystals
----------------------
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 4.50 - Jan2009-ILL JRC) **'
**********************************************************'
- The keyword TWIN has been introduced together with MAGDOM in order to force the
program to interpret the magnetic domain rotation matrices as "twin" matrices.
The effect is equivalent to consider that there is a single configuration of
magnetic moments but a superposition in the same magnetic observation of several
reflections corresponding to different orientations of the unit cell axes.
The keyword should appear in the same line as MAGDOM after the refinement codes
Example:
.....
COMMANDS
....
magdom u, v,w 0.0 : 0.20000 111.00 twin
magdom u,-v,w 0.0 : 0.80000 0.00 twin
.....
END_COMMANDS
.....
If the keyword appears only in one of the lines all matrices are applied to
the scattering vector. The intensity of an observation is calculated as:
I(qh,qk,ql) = Sum(d) { I( q.M(d) ) }
If no TWIN keyword appear in the list of MAGDOM lines the intensity is considered
as the superposition of different magnetic configurations, obtained by applying
the matrices to the Fourier coefficients of magnetic moments, for the same reflection
indices.
----------------------
>> 16 January 2009: Constraints on amplitudes of symmetry modes
----------------------
- A new keyword has been introduced in the PCR file in order to globally apply
a box constraint for the amplitudes of symmetry modes. The keyword is
"Max_Amplitude" and should appear just below the line defining the number
of modes and the output conditions for the FST file. If the keyword does not
appear no constraint is applied to the amplitudes unless Nre /= 0 and the
box constraints on amplitudes are explicitly described. This last method
is needed presently for the simulated annealing mode.
Example:
.....
3 O11 M4- -0.045281 0.045281 0.000000 1.000000
! Amplitudes of Symmetry Modes
A_MODES 3 2
Max_Amplitude 1.0000
Q1_GM1+ 0.044319 31.000000
Q2_GM1+ -0.158626 41.000000
.....
In the above example the amplitudes (in angstroms) of the symmetry modes are
limited to values within the interval [-1.0, 1.0]
----------------------
>> 11 January 2009: New options for output of symmetry modes in the FST files
----------------------
- The size of the labels for irreducible representations has been increased from 6
to 12 characters.
- It is possible to use the initial option putting ALL modes explicitly with 0
for output the distorted structure corresponding to a single symmetry mode or
1 for output of the ideal structure plus arrows indicating the atom displacements.
(see note of 29 August 2008)
If no separate output for FST files are asked the user should put just p_mode(1)=-3
If the user asks for output of ALL the modes using arrows only p_mode(1)=N_modes
(where N_modes is the total number of modes) has to be given. If true distorted
structures are needed then: p_mode(1) = -N_modes.
If the user asks for grouping all the modes of an irreducible representation using
arrows then p_mode(1)=2 (see note of 8 October 2008), if the true structures are
to be represented then p_mode(1)=-2. In both cases all the irreducible representations
are output in separate FST files.
If the user asks for only a set of modes to be represented the items to be provided
instead of the integers p_mode(1:N_modes) are as:
! Amplitudes of Symmetry Modes
A_MODES N_modes Nrm ip(1) ip(2) ip(3) ...... ip(Nrm)
Nrm : Total number of modes to be output in FST files
ip(i) : Number of the mode to be output (if positive, arrows will be used to mimic
atom displacements, if negative the true corresponding distorted structure
is output in the FST file)
Examples: (Only the relevant line of the PCR file is given)
A_MODES 7 7 -> all the 7 independent modes are represented by displacement vectors (arrows)
A_MODES 7 -7 -> all the 7 independent modes are represented by virtual distorted structures
A_MODES 7 -3 -> No output of independent modes in FST files
A_MODES 7 2 -> Modes regrouped in an FST file per irreducible representation (arrows)
A_MODES 7 -2 -> Modes regrouped in an FST file per irreducible representation (structures)
A_MODES 7 1 1 1 0 1 1 0 -> Explicit output of all modes (1: arrows, 0: distorted structure)
A_MODES 7 4 1 3 -4 7 -> Only the 4 modes 1,3,4 and 7 are ouput in FST files. All of
them, except the mode 4, are represented by arrows.