Full Year 2017
----------------------
>> 18 December 2017 : Correction of bugs and improvements (ISODISTORT, Dysnomia, Mag_SymmCalc)
----------------------
- An important bug has been corrected concerning the reading of the magnetic database
from H.Stokes and B. Campbell. Some magnetic space groups were not correctly built
from the information on the database. This affected the utility Mag_SymmCalc program
and FullProf using directly generated PCR file from ISODISTORT when using symmetry modes.
- The fullprof.pcr file generated by ISODISTORT can now be used without change except for
magnetic form factors as described in the note from 23 November 2017. The "Transform to standard:"
item was previously interpreted as "Transform from standard:". This has been corrected.
- Several internal changes have been performed in the flipping ratio module in order to get
always magnetic structure factors corresponding to the conventional cell. Transformation
to Bohr magnetons units for Fourier maps and for maximum entropy calculations has also been
implemented.
- The extension from isotropic to anisotropic temperature factors has been included for the
case of magnetic atoms when N_t=-3 when using Shubnikov groups.
- Some improvements have also been introduced for the use of maximum entropy with the program
Dysnomia for powder diffraction. Now the grid is limited to 256 along axes and the number
of reflections is also written in the file my_file_dys.mem.
----------------------
>> 23 November 2017 : Improvements in: ToolBar, (G)Bond_Str, FullProf and WinPLOTR
----------------------
- The version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 6.10 - Nov2017-ILL JRC) **
**********************************************************
- Changes in the toolbar for including the edition of the buffer file in the same dialog.
- Introduction of occupational modes to be used for symmetry modes generated by ISODISTORT.
Now the PCR generated by ISODISTORT can be used directly (without introducing the symmetry
operators) in FullProf. Only few items should be changed by hand: put the correct magnetic
form factor symbols in the magnetic atoms, select the appropriate instrument, wavelength,
change the Job to the appropriate case, etc. All amplitudes are refined by default, so be
careful and fix the amplitudes before starting a refinement.
An example of the header of a particular (artificial) phase in the PCR file is given below.
Notice that magnetic form factor of Ho has been changed to JHO3, ISODISTORT just put
the name of the element:Ho. FullProf recognize that there is no symmetry operators
in the PCR file if the lines starting with the symbol of the Shubnikov group and
finishing with "Transform from Parent" are not changed.
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00
!-------------------------------------------------------------------------------
AMPLIMODES for FullProf FIX xyz
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
18 0 0 0.0 0.0 1.0 -6 0 2 0 88 2147.799 0 7 0
!
P_bc number: 7.29 <--Magnetic Space Group Symbol (BNS symbol and number)
Transform to standard: c,b,-a;0,-7/8,0 <--Basis transformation from alt setting to standard BNS
Parent space group: Pna2_1 IT_number: 33 <--Nonmagnetic Parent Group
Transform from Parent: a,2b,c;0,1/2,0 <--Basis transformation from parent to current setting
!
!Atom Typ Mag Vek X Y Z Biso Occ N_type Spc/Fftype /Line below:Codes
! Rx Ry Rz Ix Iy Iz MagPh / Line below:Codes
! beta11 beta22 beta33 beta12 beta13 beta23 / Line below:Codes
Ho1_1 JHO3 1 0 -0.79327 0.11701 0.00000 0.50000 1.00000 1 1
0.00 0.00 0.00 0.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <-MagPar
0.00 0.00 0.00 0.00 0.00 0.00 0.00
. . . . . . . .
- Changes in FullProf for output displacive and magnetic modes to be plot as arrows in VESTA.
- Modification of the module for generating P1 magnetic CIFs to include incommensurate
structures to be read and displayed by VESTA. For using this option the information to
be given in the PCR is the keyword MULTCELL followed by three integers indicating
the supercell for visualization. This keyword should be given after the BOX instruction
below the "#Cell Info" or alone if BOX is not given.
- Changes in (G)Bond_Str to visualize intermediate calculations in the screen when a
calculation is being done.
- Changes in Winplotr-2006 for reading *prof.cif files and plot them.
- Corrected a bug when generators were used in FP_Studio for the nuclear part
----------------------
>> 4 October 2017 : Improvements in: ToolBar, CIFs_to_PCR, EdPCR, FullProf and WinPLOTR
----------------------
- In this new version of the FullProf Suite, several improvements and corrections of
bugs have been introduced. A reorganization of the Toolbar menus has been performed.
- The creation of a buffer file with different options has been included in the Toolbar.
The buffer file may contain up to 10 different extensions. For instance if we want
to create a buffer file containing CIF, CFL and PCR files one should enter the three
extensions as: *.cif *.cfl *.pcr
The name of the buffer file can be changed and the full path of the files can also be
selected.
- The program CIFs_to_PCR has been modified to include now multiple patterns in addition
to multiple phases. Now CIFs_to_PCR may be invoked with an input file of extension
*.c2pcr (as: CIFs_to_PCR -file myfile.c2pcr) than can be created by hand or by using
a new dialog (see below) implemented in the toolbar when selecting the menu
"Tools > CIFs_to_PCR" and there is no CIF file loaded into the toolbar.
- A dialog has been implemented for importing CIF files into a unique PCR file that
may content several patterns each one with their IRF file (by running the program
CIFs_to_PCR). This dialog has also the possibility to run CIFs_to_PCR. In the field
containing the name of the buffer file a real buffer file can be introduced or a
single file containing atoms (available extensions: cif, cfl, pcr and res), in such
a case the final PCR will contain a single phase and possibly several patterns.
If the provided single pattern has extension *.pcr the final PCR file will be
called *_new.pcr.
- The program EdPCR has been modified in order to accept Chebychev polynomials as
a background. This allows the possibility to use EdPCR for this case.
- In FullProf we have introduced new keywords to the global VARY and FIX commands.
(see note of 10 June 2011).
The keywords affect to all phases present in the PCR file. The new keywords appearing in
VARY or FIX global commands are:
Scale_Factors -> Produces the refinement of all scale factors
Cells -> Produces the refinement of all cell parameters (only for automatic mode)
Boveralls -> Produces the refinement of all overall temperature factors Bov
Ysize -> Produces the refinement of Y (isotropic Lorentzian size) for all phases
Gsize -> Produces the refinement of G (isotropic Gaussian size) for all phases
Xstrain -> Produces the refinement of X (isotropic Lorentzian strain) for all phases
Ustrain -> Produces the refinement of U (isotropic Gaussian strain) for all phases
----------------------
>> 28 August 2017 : Correction of a minor bug in wfp2k
----------------------
- In the latest version of FullProf (wfp2k program) a systematic crash was occurring when clicking
in the “Run” menu after a previous run of the program. This annoying behaviour has been corrected.
----------------------
>> 12 July 2017 : Interaction with the Maximum Entropy program "Dysnomia"
----------------------
- The toolbar has been modified to run Dysnomia by clicking a button. The program
makes MEM calculation and produced a *_dys.pgrid file that can directly displayed by
VESTA. The program Dysnomia is not distributed within the FullProf Suite, it should
be downloaded from: http://jp-minerals.org/dysnomia/en/
and installed in whatever place of the computer. To be run from the toolbar go
to the setting menu and proceed, like for VESTA, by selecting (using the "browse" button)
the executable of Dysnomia.
- When Fou=+/-6, FullProf generates now two files to be used by Dysnomia.
The first file is "codefile_dys.mem" containing: h k l A=Fob(Real) B=Fob(Im) Sigma
and the appropriate information needed by Dysnomia.
The second file is called: "codefile_dys.prf" and corresponds to the "preference"
file used by Dysnomia when the user does not want to respond to the questions raised
by Dysnomia in a console.
The term "codefile" corresponds to the name of the PCR file, the appended "_dys" term
serves to avoid clashes with other files generated by FullProf.
This preference file can be edited by the user and modified according to the
manual of Dysnomia.
When Fou=-6, instead, the Fourier coefficients in the *.mem file, A and B correspond to
A=(Fobs-Fcal)*cos(phase) and B=(Fobs-Fcal)*sin(phase). In the Fourier file for GFourier
the ouput is "h k l |fo| |fc| phase" and the type of calculation is written as difference
Fourier map
- When flipping ratios are the main data and abs(Fou)=4 or 6 the calculation of the model
spin density is always done with name "codefile_dens.pgrid".
----------------------
>> 6 July 2017 : Changes in the program Bond_Str. Maximum entropy and Flipping Ratios
----------------------
- The calculation of the percolation energies (developed by Nebil A. Katcho) in BVEL maps
has been included in the standard Bond_Str. The percolation energy is defined as the minimum
energy above the ground state for which the corresponding isosurfaces are conected along a
particular direction in the unit cell. It gives an estimation of the activation energy for
ionic conduction.
A check-box has been included in the GUI GBond_Str to instruct the program for calculation of
the percolation energies, with a box containing the maximum energy (in eV) above the ground state
for looking these energies along the three directions a, b,c.
- Now the use of Fou=6 in flipping ratio refinements provide an output file for doing maximum entropy
with "observed" magnetic structure factors (calculated from the flipping ratio, only in centric case)
and estimated sigmas. The solution of the 2nd degree equation is selected according to the difference
in the modulus of the structure factor with that provided by the model.
----------------------
>> 13 June 2017 : Correction of small bugs. Improvements in WinPLOTR-2006
----------------------
- A bug concerning a singularity in the calculation of the asymmetric profile when
the 2theta angle is exactly 90.0 degrees has been fixed.
- Logarithmic scale is now available in WinPLOTR-2006 when multiple patterns are
present. This has been extended for 3D surface plots in OpenGL.
----------------------
>> 24 April 2017 : Correction of small bugs. Improvements in WinPLOTR-2006
----------------------
- A bug concerning the output of mCIF files has been corrected: when more than
one phase, described using Shubnikov groups, were present all the output mCIF files
were identical to that of the last phase. This is now corrected.
- The mCIF file in P1 generated when the magnetic phase was described using the propagation
vector formalism contained the wrong instruction "space_group_symop_magn_operation.id"
instead of the correct one "_space_group_symop_magn_operation.id". This is now corrected.
- Some changes in WinPLOTR-2006 have been performed in order to get better interoperability
with the fitting procedures within the "Esmeralda Laue Suite".
----------------------
>> 31 March 2017 : Simulated annealing available with Shubnikov Groups.
----------------------
- FullProf has been modified in order to make available the use of Shubnikov groups and
crystal/magnetic symmetry modes to simulated annealing procedure.
- A bug concerning negative refinement codes when using Shubnikov groups has been corrected.
- mCIF_to_PCR is now able to read old-type and the new-type magCIF files. This application
is distributed as a console utility within the FullProf Suite but it is also available
at the Bilbao Crystallographic Server.
----------------------
>> 1 March 2017 : Correction of bugs and improvements.
----------------------
- The program GLOpSAnn was crashing when instructions for Fp_Studio and VESTA were given
in the CFL file. This was due to a change in an interface that was not propagated correctly.
This is now working properly.
- When running FullProf in sequential mode using multiple patterns a problem was detected
when the numerical codes "nnn" of the data files "codename_nnn.extension" was of the same length
but with zeros before the effective integer value. For instance, if the names were of the form
"myname_001.dat" the new next name stored in the PCR file was of the form "myname_2.dat", so that
the format was not respected. This has now been changed and the program determine which is
the number of digits in the names of the files. This number should be fixed for all the names
used in a run, so in the example above the new name stored in the PCR file is "myname_002.dat".
- The program mCIF_to_PCR is now properly working with old and new conventions of the magCIF
dictionary. The mCIF files generated by the Bilbao Crystallographic Server and ISOCIF are
both read without known problems. An example of the PCR file generated by the program is
given below:
. . . . . . . . . . .
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 999.00
!-------------------------------------------------------------------------------
Nuclear and Magnetic Structure of: 1.59_isocif_standard VARY mxmymz
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
5 0 0 0.0 0.0 1.0 10 0 2 0 0 0.000 0 7 0
!
P_I4_2/m number:84.58 <--Magnetic Space group symbol (BNS symbol & number)
Transform to standard: a,b,c;0,0,0
Parent Space Group: I4/m IT_number: 87
Transform from Parent: a,b,c;0,0,0
! Nsym Cen N_Clat N_Ant
4 2 0 1
!
! Anti-Centring vectors
0.50000 0.50000 0.50000
! Symmetry operators
1 x,y,z,+1
2 x,y,-z,+1
3 y,-x,-z+1/2,+1
4 -y,x,-z+1/2,+1
!
!Atom Typ Mag Vek X Y Z Biso Occ N_type Spc /Line below:Codes
! Rx Ry Rz Ix Iy Iz MagPh / Line below:Codes
! beta11 beta22 beta33 beta12 beta13 beta23 / Line below:Codes
K1 K 1 0 0.50000 0.00000 0.00000 0.00000 0.12500 0 0 #
0.00 0.00 0.00 0.00 0.00
Tb1 JTB3 1 0 0.50000 0.00000 0.50000 0.00000 0.12500 1 0 #
0.00 0.00 0.00 0.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <-MagPar
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Tb2 JTB3 1 0 0.50000 0.50000 0.25000 0.00000 0.25000 1 0 #
0.00 0.00 0.00 0.00 0.00
0.00000 0.00000 6.95000 0.00000 0.00000 0.00000 0.00000 <-MagPar
0.00 0.00 0.00 0.00 0.00 0.00 0.00
F1 F 1 0 0.84550 0.02000 0.00000 0.00000 0.50000 0 0 #
0.00 0.00 0.00 0.00 0.00
F2 F 1 0 0.73770 0.03350 0.68000 0.00000 1.00000 0 0 #
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
1.0000 0.00000 0.00000 0.00000 0.00000 0.00000 0
. . . . . . . . . . .
- The option Jbt=10 and Isy=2 for working with Shubnikov groups does not need to provide explicitly
the symmetry operators within the PCR file. The relevant part of the PCR file may be simply:
. . . . . . . . . . .
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
5 0 0 0.0 0.0 1.0 10 0 2 0 0 0.000 0 7 0
!
P_I4_2/m number:84.58 <--Magnetic Space group symbol (BNS symbol & number)
Transform from standard: a,b,c;0,0,0
!
!Atom Typ Mag Vek X Y Z Biso Occ N_type Spc /Line below:Codes
. . . . . . . . . . .
Notice the difference in the keywords "Transform from standard:" instead of "Transform to standard:".
The "Transform from standard:" corresponds to the setting used in the current PCR file with respect
to the standard setting that is tabulated internally.
----------------------
>> 24 January 2017 : Bad executable of Mag_SymmCal and FullProf in the previous version
----------------------
- The optimization options of the new Intel compiler generate a bad executable of
the program Mag_SymmCal, the previous compiler was doing well for the same source
code. This was affecting also the option of FullProf Jbt=-6 when reading the operators
from the magnetic groups database. This has been corrected in current distribution.
Other misbehaviours may still be present.
----------------------
>> 9 January 2017 : New options in Magnetic symmetry modes. Changes in CrysCalCon
----------------------
- The new option of FullProf Jbt=-6, Isy=2 concerning magnetic symmetry modes has
now the possibility to bypass the magnetic modes and to use directly the components
of the magnetic moments. For that the amplitudes of magnetic modes should be put to
zero as well as their corresponding codes. Of course the structural modes can only
be used by refining the amplitudes.
If in the place of MagPh one writes the number 2.0 then the magnetic moments are
described using spherical coordinates. This allows an easier way of making constraints
and restraints.
- Some changes have been performed to output the results of the console program CrysCalCon.
Now a file called CrysCalCon.log is automatically generated. Changes in the output of
the ionic polarization have also been performed (Menu: Atomistics Calculations >
Calculate Ionic Dipolar moment & polarisation of a symmetrized single unit cell)