Full Year 2022
----------------------
>> 2 December 2022 : Adding new keywords in the command blocks.
----------------------
- In order to complete the EQUAL command described in the previous note,
we have introduced the keywords MVARY and MFIX using the same names as in
EQUAL instructions. We have also corrected a bug in the handling of keywords
described in the note of 16 November 2022 concerned with the appended "_n",
being "n" the number of the pattern. The use of the same name within a VARY
statement with different post-underscore values is not correct. For instance
a instruction like "VARY uu_1 uu_2 vv_1 vv_2" will vary only the uu-vv of the
first pattern. The correct way to do that is to split the VARY instructions as:
VARY uu_1 vv_1
VARY uu_2 vv_2
----------------------
>> 29 November 2022 : Adding new constraints options in the command blocks.
---------------------- Extension of magnetic moment loops in MCIF files
- Up to now the program MCIF_to_PCR was not handling mCIF files in which the
loop of magnetic moments was containing simultaneously keywords of the type
"_atom_site_moment.crystalaxis_x" and spherical "_atom_site_moment.spherical_modulus"
and so on. Now the program ignores the spherical components without disturbing the
correct evaluation of the "crystalaxis" in the resulting PCR file.
- The keyword EQUAL appearing within a COMMANDS block allows to make constraints
between parameters belonging to different phases or patterns. The format of
the instruction EQUAL is the following:
EQUAL name_parent_parameter name1 mult1 name2 mult2 .... nameN multN
The name of the parent parameter informs the program that this parameter will
be refined (implicit VARY) and the other parameters are simultaneously refined
using the same code but with other multipliers. An example is given below:
EQUAL occ_Fe2_ph1 occ_Mg2_ph1 -1.0 occ_Fe3_ph1 -1.0 occ_Mg3_ph1 1.0
This means that we are refining the distribution of Fe and Mg between two sites
maintaining full occupation of both sites and fixing the composition. Remember that
the EQUAL instruction means that the variations of the initial parameters are constrained
and not the values themselves. For structural parameters it is not needed to explicit
the number of the pattern, however for some parameters it is needed to explicit this.
Is is possible to make constraints between parameters of different phase or different
patterns. In principle the name of the parameters are those appearing in the output
files below the title: SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED.
Not everything has been tested and may be some bugs. This is an alternative to manually
writing the explicit codewords numbers.
An example of command block is given below
COMMANDS
VARY xyz b <---> This is for refining all positions and thermal parameter
FIX z_Ba1 <---> This is for fixing an atom coordinate because the space group is non-centrosymmetric
PEQU_pha uu vv ww <---> This tells to the program that the U,V,W Caglioti parameters are the same for all phases
VARY yy gsz <---> This makes to refine the Lorentzian and Gaussian size parameters for the current phase
EQUAL occ_Si1_ph1 occ_Si2_ph1 -1.0 occ_Al1_ph1 -1.0 occ_Al2_ph1 1.0 <---> Constraints of occupation factors in phase 1
EQUAL Biso_Si1_ph1 Biso_Si_ph2 1.0 <---> Atoms Si1 and Si of phases 1 and 2 respectively have the same Biso
EQUAL Biso_Al3_ph1 Biso_Al1_ph2 1.0
EQUAL Biso_Al4_ph1 Biso_Al2_ph2 1.0
EQUAL Asym1_ph1_pat1 Asym1_ph2_pat1 1.0 <---> Asymmetry parameter 1 of phase 1 and 2 are the same for pattern 1.
EQUAL Asym2_ph1_pat1 Asym2_ph2_pat1 1.0
END_COMMANDS
----------------------
>> 16 November 2022 : Adding new VARY options, correcting a bug in Shubnikov groups
---------------------- with -1' operation in Type 3 groups.
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 7.90 - Nov2022-ILL JRC) **
**********************************************************
- New VARY options have been implemented to be used within a COMMANDS block. The new
keywords are for TOF neutron diffraction profiles and for actions in multiple patterns.
Remember that the keywords are case sensitive.
List of keywords: sigma2, sigma1, sigma0, sigmaQ, isoGstr, isoGsz, gam2, gam1, gam0,
isoLstr, isoLsz, alfa0, alfa1, alfaQ, beta0, beta1, betaQ
In case of multiple patterns the instruction VARY keyword affect to all the pattern
sections of the particular phase, in which the COMMANDS block is defined, providing
independent codewords. For varying or fixing parameters for an individual pattern,
the suffix "_n" is appended to the keyword with "n" being the number of the pattern.
This last option has also been implemented for the profile parameters of CW case.
- Two new instructions have been introduced to make constraints between profile parameters
in mutipattern-multiphase cases. These instructions act as VARY but assigning common
codewords to a series of variables. The syntax is
PEQU_pat keyword -> Affect all section patterns of a particular phase
PEQU_pha keyword -> Affect all phases and patterns
Examples: PEQU_pat cell : The cell parameters of a particular phase are equal
for all patterns to which the phase where COMMANDS block
is defined.
PEQU_pha sigma2 : The sigma2 parameters for the different phases and different
patterns are attributed the same codeword, irrespective of
the phase in which the COMMANDS block is defined.
- A bug concerning the writing of centric character of a Shubnikov group containing the -1’
operation in Type 3 groups has been corrected. This affected only the scale factor of the
phase described with Shubnikov group that now is half the one obtained with the previous
version of FullProf. So before running the current version of the program with old PCR files,
the scale factor within the PCR file should be divided by two.
----------------------
>> 28 September 2022 : Correction of bugs and new set of examples
----------------------
- A new set of examples for testing FullProf has been added to the distribution. The file
FullProf_Examples_testing.zip can be found in the Examples directory of the distribution.
This file can be unzipped in another place in your computer. The examples are similar to those
already existing in the distribution, but more single crystal examples have been provided as
well as an example of sequential refinement.
For testing FullProf the user should open a terminal and go to the directory the file was unzipped.
In Windows the user can test everything just executing the batch file: test_fp.bat.
In Linux or Mac use the shell file: test_fp.sh
This file may need to be made executable by using "chmod +x test_fp.sh". The same applies to the
Linux executable: get_log_linux. The source code of this program is within the Get_Log subdirectory
if one wants to use it in MacOS.
Depending on your computer the full test may take between 5 and 10 minutes to complete.
For cleaning the directory and subdirectories use the files: era.bat(sh), era_tof.bat(sh) and
era_seq.bat(sh)
- An error in generating reflections for some Shubnikov groups has been corrected.
This error was affecting the versions of 2022 of FullProf but not to the earlier versions.
- Some improvements of the VARY/FIX commands have been implemented.
----------------------
>> 31 August 2022 : New version of FullProf. Handling multiple phases in single crystal work
----------------------
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 7.80 - Aug2022-ILL JRC) **
**********************************************************
- Modifications in the code of FullProf and WinPLOTR-2006 have been performed to implement the
contribution of different phases and twins in single crystal work.
Up to now only a single phase (twinned or not) was taking into account. In some circumstances
(incomplete phase transions) the data collection in 2D detectors provide reflections belonging
to two (or more) related crystal structures without the possibility of separating the contributions
of each phase for many reflections. For using this new option one has to use the multipattern format
of the PCR file and put the type of integrated intensity pattern Int=2 (the value of Irf for each phase
should be fixed to zero). An example of the relevant lines of a PCR file is given below:
----- PCR Example
Artificial mixing of reflections from Pr0.6Ca0.4MnO3 and La(1-x)Sr(x)MnO3 x=1/8
NPATT 1 1 <- Flags for patterns (1:refined, 0: excluded)
W_PAT 1.000
!Nph Dum Ias Nre Cry Opt Aut
2 0 0 0 0 0 1
!Job Npr Nba Nex Nsc Nor Iwg Ilo Res Ste Uni Cor Anm Int
1 0 0 0 0 0 0 0 0 0 0 0 0 2 !-> Patt#: 1
!
!File names of data(patterns) files
mixed_ref.int
!
.....
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 5.6649
!-------------------------------------------------------------------------------
Pr0.6Ca0.4MnO3 all lines
!
!Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More
18 0 0 0 0 0 0 25.4391 0 1
!Jvi Jdi Hel Sol Mom Ter N_Domains
0 3 0 0 0 0 0
!Contributions (0/1) of this phase to the 1 patterns
1
!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1
0 0 1 0 0
.............
!-------------------------------------------------------------------------------
! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 3.2419
!-------------------------------------------------------------------------------
La(1-x)Sr(x)MnO3 x=1/8 VARY xyz b
!
!Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More
5 0 0 10 0 0 0 941.7241 0 0
!Contributions (0/1) of this phase to the 1 patterns
1
!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1
0 7 1 0 0
.............
-----End PCR Example
====================================================================================
Format of the intensity file (in our case "mixed_ref.int" indicated in the PCR file)
====================================================================================
- The first line of the file is interpreted as a title
- The second line of the file should provide the dimension of the reciprocal space (normally dim 3). For the
moment only ordinary crystal and magnetic structures are suported. The "dim" item is to prepare the case in
which the superspace formalism is used
- The third line is the item providing the format of the reflection list.
- The fourth line is the wavelength item
- The rest of lines provided by the data reduction program integrating the intensities should give a list of
reflections of the form: h k l Intensity Sigma Phase-number Domain-number
As in normal single crystal work, a negative intensity means that the reflection contributes to the next positive
reflection existing in the file. The sigma of a negative reflections is not used by the program. The two integers
following the sigma of the intensities correspond to the phase number as appears in the PCR file. Notice that
you cannot change the order of the phases in the PCR file once the intensity file has been constructed.
----- Header of the integrated intensity file for two phases having both six twins (only two clusters are shown)
Mixed reflections of two phases
dim 3
(3i4,2f12.2,2i4)
lambda 0.84
0 -4 2 -1.00 0.00 1 6
2 0 2 -1.00 0.00 1 5
2 0 2 -1.00 0.00 1 4
0 4 2 -1.00 0.00 1 3
0 -4 2 -1.00 0.00 1 2
2 0 2 -1.00 0.00 1 1
1 1 0 -1.00 0.00 2 6
-1 1 0 -1.00 0.00 2 5
0 0 -2 -1.00 0.00 2 4
0 0 -2 -1.00 0.00 2 3
-1 1 0 -1.00 0.00 2 2
-1 -1 0 265052.81 433.11 2 1
2 -8 2 -1.00 0.00 1 6
4 4 2 -1.00 0.00 1 5
4 -4 2 -1.00 0.00 1 4
2 8 2 -1.00 0.00 1 3
0 -4 6 -1.00 0.00 1 2
2 0 6 -1.00 0.00 1 1
1 -1 0 -1.00 0.00 2 6
1 1 0 -1.00 0.00 2 5
1 -1 0 -1.00 0.00 2 4
1 1 0 -1.00 0.00 2 3
0 0 2 -1.00 0.00 2 2
0 0 2 133404.58 422.18 2 1
..................
----------------------
>> 2 August 2022 : Automatic renumbering of codes used in linear restraints
----------------------
- If modifications of VARY/FIX commands to refine or fix some parameters were used, the renumbering of explicit
codes used in linear restraints instructions was not applied. Now the automatic renumbering has been implemented.
- Correction of bugs related with "VARY b" when the letter "b" appeared in the label of atoms entering in
VARY/FIX commands.
----------------------
>> 6 July 2022 : New VARY-FIX commands
----------------------
- The following VARY/FIX commands have been added for refining more parameters local to each phase. For the
moment they are: scale (scale factor), bov (overall b-factor), uu (Caglioti U, Gaussian strain), xx
(parameter X for constant wavelength: Lorentzian strain), yy (parameter Y for constant wavelength: Lorentzian
isotropic size) and gsz (Gaussian isotropic size). They can appear in the space reserved for the name of the
phase or within a COMMANDS block.
The occupation factor of the atoms can also be refined or fixed using VARY/FIC occ_AtmLabel in the COMMANDS block.
Example:
COMMANDS
VARY scale uu bov
VARY cell yy
VARY occ_Fe2
FIX xx
END_COMMANDS
----------------------
>> 27 April 2022 : Implementing the non-standard symbols of space groups used by ICSD
----------------------
- The use of non-standard symbols of space groups like those used by ICSD terminated by ":R" using
the primitive cell of Rhombohedral groups are now allowed within FullProf. When the symbol terminates
in ":H" it should be removed. This is what is doing now CIFs_to_PCR at creating a PCR file from a
CIF file coming from ICSD. It conserves the setting of the CIF files adapting the symbol to that
required by FullProf.
Also the settings with origin not at the centre of symmetry (e.g. F d -3 m:1) can directly used in
FullProf. Notice that the termination ":X" should be directly attached to the last generator of the
space group without blank space; if the symbol used is F d -3 m :1, FullProf will not recognise it.
----------------------
>> 12 April 2022 : Correcting a bug at generating the non-modulated space group for 3+d > 4
----------------------
- The generation of the non-modulated space group from a superspace group of dimension greater than four
was wrong when the internal coordinates of the superspace were intermixed (e.g. operators of the form
x1,-x2,x3+1/2,x4+1/2,x5 together with operators of the form x1,x2,x3+1/2,x5,x4), this was giving
an error blocking the rest of calculations. The bug has now been corrected.
- The default number of Q_coeff provided by mCIF_to_PCR in the case of space group for 3+d > 4 was
wrong. This has now been corrected.
- Remember that for getting the constraints in the homogeneous magnetic moment and the modulation amplitudes
using FullProf, one has to put, in a first run making just a calculation, arbitrary non-null values in these
variables and run FullProf with VARY mxmymz and VARY McosMsin instructions. The newly generated PCR file
contains the appropriate constraints and for refinement one can remove the VARY instructions and play with
fixing some values, etc. If one fills the variables without putting VARY the calculation may be wrong if
the user fix some values violating the symmetry constraint rules.
----------------------
>> 6 April 2022 : Correcting a bug of size models 2-14 for selected reflections. Size effect for harmonics
----------------------
- At some moment in the distribution of the FullProf Suite the use of Size-Model between
values 2 and 14 (as well as for "-14"), both inclusive, for refining the Lorentzian anisotropic
size effect (depending on particular sets of hkl conditions) was broken. The normal behaviour has
been restored for those values of anisotropic size effects.
- The broadening of satellite reflections in the superspace formalism has now been included (Size-model = 8).
When Size-Model =8 in superspace, additional size parameters related to the different harmonics can be
read in the PCR file and refined. The parameter LorSiz corresponds to the first harmonic and the rest of
size parameters correspond to the subsequent harmonics (additional set of N_qc-1 Q_coeff values).
The additional size parameters are read just after the values of the FWHM-parameters for each phase
and each pattern.
Example of the relevant PCR file:
....
Genr -x+1/2,y+1/2,z,t+1/2,1
N_qc 2
Q_coeff
1
3
....
! U V W X Y GauSiz LorSiz Size-Model
2.930593 -1.721305 0.492055 0.000000 0.000000 0.000000 2.351160 8
201.00 211.00 221.00 0.00 0.00 0.00 351.00
! LorSiz harmonic broadening (n = 2,3, ...): N_qc-1 additional parameters
8.0971832
541.000000
....
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 7.70 - Apr2022-ILL JRC) **
**********************************************************
----------------------
>> 14 March 2022 : Incorporating the programs Search_TwinLaws and Get_Conv_Cell into the toolbar
----------------------
- The console programs Search_TwinLaws and Get_Conv_Cell, that were available only through a
terminal, are now accessible from the toolbar (see note of 14 January 2011). The corresponding
documentation has been incorporated as PDF files accessible from the Help menu in the toolbar.
----------------------
>> 7 March 2022 : Correction of bugs and changing names in TOF PCR files
----------------------
- In the current version we have changed the label of some parameters and corrected some bugs
in the microstructural parameters in TOF work. We have made explicit the meaning of some of them
and place them is the proper places (there were a bug concerning this). The microstructural
parameters explicitly referred in the PCR file are now as follows:
! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model
! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize
Remember that the use of these parameters is expected to be refined only when an IRF file is
provided. Iso-GStrain and Iso-GSize should not be refined simultaneously with Sigma-1 and Sigma-2,
respectively. Also, Iso-LorStrain and Iso-LorSize cannot be refined simultaneously with the
parameters Gamma-1 and Gamma-2. The single parameter Ani-LSize is a Lorentzian contribution to
broadening and their meaning depends on the value of Size-Model.
The calculation of the apparent size and strain is now performed in the file *.mic.
Please check the results by comparison of the same sample using CW and TOF to verify that the
results are consistent. It may exist still some bugs. Testing is under way.
----------------------
>> 1 March 2022 : Correction of a bug in determining contribution of Lambda/2
----------------------
- The calculation of the contribution of Lambda/2 in single crystal work when using Shubnikov
groups was not exact. This has now been corrected.
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 7.60 - Feb2022-ILL JRC) **
**********************************************************
----------------------
>> 22 February 2022 : Improvements of output files for single crystals using Shubnikov groups
---------------------- Additional console program: nDataRed.
- The output of the reflections in single crystal work has been improved by indicating clearly the
code of the reflections according to:
=> Code=0 -> pure nuclear, Code=1 -> pure magnetic, Code=2 -> nuclear and magnetic
- The instruction MDLIM was not applied for single crystal work. This has been corrected, and now
for all reflections with d-spacing lower that the value associated to MDLIM only the nuclear part
is calculated.
- The R-factors for nuclear, magnetic and mixed reflections are now output, in single crystal work, when
Magnetic Space Groups (Shubnikov groups Jbt=+/-10, Isy=2) are used.
- A new version of DataRed, called nDataRed.exe, has been included in the FullProf Suite. This program is
able to make a data reduction (averaging equivalent reflections, extinctions, treatment of standard
deviations ...) of single crystal data collection for Shubnikov groups and superspace groups.
The extension of the input control file may be *.red or *.cfl.
The program is accessible from the command line or from the toolbar: Programs > nDataRed (previously the
input control file *.cfl or *.red had to be loaded in the toolbar).
To see the changes with respect to the old DataRed consult the accompanying short documentation in file
nDataRed.inf that is accessible from the toolbar: Help > Manuals > Text Files > nDataRed. An old *.red
input file for datared is still valid for nDataRed. This program is still under development and bugs are
to be expected in non-tested circumstances (e.g. twins)
----------------------
>> 20 January 2022 : Change in CIFs_to_PCR.
----------------------
- The previous version of CIFs_to_PCR was unable to work properly if the name of the IRF or the data file in
the generated *.c2pcr intermediate file was containing spaces in the directory. This has now been corrected.
Now CIFs_to_PCR is able to create a multi-pattern and multi-phase PCR file for doing simulation. No need to
specify real names of pre-existing data files. The user just has to specify the lower case word "simulation"
(without quotes) in the place of the data file name.