· The current version of the program FullProf is 2.20 Sep2002
· Due to internal problems in the CEA site for distribuiting FullProf and WinPLOTR some changes have been performed in the site. Now the access is via the Web and old versions are no more accessible. I have placed in the file "winfp2k.zip" a console and a windows version of FullProf with dynamic allocation and a maximum of 7 patterns to be treated simultaneously.
In the files "wfp2k.zip" and "fp2k.zip" a version able to treat 25 patterns simultaneously is stored. The version with static allocation of the varibles MaxPOINT, MaxREFLX, MaxPARAM and MaxOVERL is no more distributed. See note of 12 March 2001 for details.
· An updated version of FullProf.2k is now available. New improvements include generation of CIF files. A complete account of the new features will be presented in november.
· Internal re-arrangements have been done and minor bugs corrected. For instance, the writing of the information concerning free atoms in rigid body refinements was incomplete in the new generated PCR file.
· Addition of a user-defined seed for random number generator in simulated Annealing jobs. If not given, it will not appear in the PCR file. The user-defined seed must appear as the following example:
! T_ini Anneal Accept NumTemps NumThCyc InitConf Seed_Random
8.000 0.950 0.003 80 0 0 56789
· The program can generate CIF files by putting RPA=-1. The temperature factors (Atomic displacement parameters) are converted to those recommended by the IUCr: instead of and anisotropic U's instead of Beta's. The PCR file uses always and Beta's.
· Inclusion of code for determining the presence of negative Gaussian or Lorentzian components for the FWHM and inform the user of this event. In those cases the program takes the default value for FWHM.
· Some cosmetic changes have been introduced in the format of the PRF output files. The changes are compatible with all versions of WinPLOTR.
· When the number of patterns/phases were higher than 9 some files some output files were not written, now this works.
· The names of the output files containing information on anisotorpic strain and size effects have been changed. Now they are called: codefil_strain_n.str(bin) or codefil_size_n.siz(bin) respectively. Remember that to access this option one has to put JVI=5.
· In automatic mode two keywords have been introduced in order to facilitate the handling of refinement codes. This two keywords are VARY and FIX (both in uppercase) that can be inserted in the "name of the phase" line starting above column 41.If both keywords are used VARY should appears before FIX. Both may be accompanied by character values (directives) indicating what to do. At present the available directives are 'xyz','cell','b' (all in lower case and without quotes).
means that all position parameters should be refined
VARY xyz 0.1
same as before but a multiplier 0.1 will be used to limit the shift of parameters during refinement. This affect only to those parameters that have no codeword at the moment of the run.
VARY xyz cell b
mean that all positions, cell and thermal parameters are to be refined.
fix all atom positions (all refinement codes are put to zero)
VARY xyz b FIX b
All positions varied but thermal parameter will be fixed. The appearance of 'b' accompanying the FIX keyword supersedes the previous VARY instruction.
The program takes care of symmetry constraints automatically. Be careful with disordered structures. If two atoms of different species occupy the same position the user should give an explicit code, using the usual explicit constraints, to positions and displacement parameters.
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.56
Name of PHASE 1 VARY xyz cell b FIX
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
· The instrumental resolution function file may content keywords that change some variables in the input PCR file if they are used. Now it is possible to read an IRF file for other profiles than NPROF=7. At present the format for the case IRESO /= 4 is the following:
Line 1: General title
Next lines containing ! are comments
Lines containing one of the keywords:
JOBT, WAVE, PROF, ASYM (order does not matter)
One or two lines containing the variables (see manual):
UINS, VINS, WINS, XINS, YINS, ZINS
In case of two lines the second corresponds to instrumental parameters for the second wavelength.
The keywords are accompanied by values as follows:
1. JOBT job (character variable)
with job = 'neuc' or 'NEUC' for jobtyp = 3
job = 'neut' or 'NEUT' for jobtyp = 1
job = 'tof' or 'TOF' for jobtyp =-1
job = 'tofc' or 'TOFC' for jobtyp =-3
job = 'xr' or 'XR' for jobtyp = 0
job = 'xrc' or 'XRC' for jobtyp = 2
The quotes should not be given. For time-of-flight is not yet available. The effect of using this keyword is to change the value of jobtyp given in the PCR file.
2. WAVE lambda1 lambda2 ratio (three real values)
3. PROF nprofile, shape1, shape2, shape3 (1 integer and 3 real numbers)
The variable "nprofile" corresponds to NPROF in the manual. If nprofile /= 7, the three shape parameters correspond to: eta/m,X,Y for pseudoVoigt(5,12)/Pearson(6) profiles.
4. ASYM S_L S_D (two real numbers)
Useful for nprofile=7 and 12. Asymmetry parameter of the L. Finger correction.
· The IRF file will be improved and extended to TOF in the forthcoming releases of FullProf.
· The number of different numerical profiles has been increased to 16 in the standard version with dynamic allocation.
· The attribution of symbolic names has been improved. This part is still being changed.
· Some bugs introduced recently have been corrected:
1. The simulated annealing in the dynamic allocation version of FullProf for magnetic structures was calculating wrong form-factors. The static version was correct.
2. The conversion of the code "1.00" in a propagation vector component was badly converted, giving rise during refinement to two different propagation vectors ( "-k" was attributed an independent codeword). This error appears only in automatic mode.
3. The interpolation for angles between two different numerical profiles was wrong. This was a long standing bug comunicated by Daniel M. Toebbens.
4. The thermal parameters of anisotropic atoms were refined, in automatic mode, even if the codes were put to zero.
5. In case of anomalous behaviour of the recent version of FullProf in automatic mode, please send me a message. The workaround is passing to Automatic=0.
· Some changes have been introduced in the present version of FullProf. A list of symbolic names is attributed to each refined parameter and references in correlation matrix (correlation greater than 50%) make use of these names. See output file *.OUT.
· The executable files corresponding to the date 8 April 2002 were giving an error when automatic symmetry constraints where applied in presence of more than one phase. This has been corrected.
· A change in the normalization of the scattering factors calculated for SASH type has been made (division by square root of 4*pi) in order to be compatible with what is written in the manual: for a free rotator the coefficient of , f3, is equal to 1 and f2 is equal to the number of atoms of the same species in the spherical shell. This makes SASH equivalent to SPHS when only , or , is given. The occupation factor is that corresponding to the crystallographic position of the rotator center.
· The current version of the program FullProf is 2.10 Mar2002
· An updated version of FullProf.2k is now available. New improvements include automatic symmetry constraints in cell parameters, positions and anisotropic temperature factors if automatic mode is used. General linear restrains are also included.
· Some modifications may have side effects undetected in the battery of test files I have. Please, if you find an anomalous behaviour for some of your PCR files, send me an e-mail.
· The following changes have been made:
a) Strong internal re-arrangements to prepare the forthcoming GUI to control the PCR file. No writing to the file OUT is performed during reading the PCR file. This drawback for catching some errors will be overcome as soon as the new GUI will be available.
b) The automatic ATZ value was not in agreement with what is written in FullProf documents. The calculation of the weight fractions was correct provided the program use its own calculation of ATZ. This has been corrected. Now the automatic ATZ value agrees with the provided formula. Be careful if you use old automatic generation. In order to GET PROPER VALUES OF WEIGHT FRACTIONS LET THE PROGRAM RE-CALCULATE ATZ by putting them to ZERO of calculate yourself the value by hand according to the normal formula. Thanks to Michel Latroche for communicating this problem.
c) In automatic mode for the treatment of codes, the symmetry constraints on atom positions and anisotropic temperature factors are automatically taken into account.
d) In automatic mode for the treatment of codes an initial value of the code of the form 1.xx will be transformed to a final code aa0.xx, where aa is the number of the parameter and the multiplier to the shift is of the form 0.xx. In previous versions an initial code of the form 1.xx was transformed to a final form: aa1.00
e) Automatic conversion of Biso to betas putting n_typ = -2. If a refinement code was assigned to Biso and the automatic mode for the treatment of codes was enabled, the program will assign new codes for the rest of free parameters of the anisotropic thermal factors with the appropriate constraints.
f) The output file of extension SYM has been totally changed. It was used for distance/angle calculations through the program BONDSTR. These calculations are directly available within FullProf so the SYM file is now used for giving more detailed symmetry related information for all the phases.
g) The flag "Syo" corresponding to the old variable IPL1 has been changed to NLI, and the meaning is now totally different. It corresponds to the number of linear restraints given by the user. If NLI > 0, the program expect to read at the end of the PCR file (after the list given for NRELL, "Nre" in PCR file, parameters to be constrained in a box, or after the simulated annealing mode items)the following items:
NLI pairs of lines containing
First line: Name of the restrain (up to 8 characters), number of coefficients,(max. 10), value of the restrain, sigma of the restrain.
Second line: Up to 10 pairs of (coefficient, parameter number) values.
Example: Suppose that we want to make a chemical restraint for fixing the composition of a particular element that may occupy several sites in a structure. To be specific atoms doping a ferrite may be distributed in 3 sites. The codewords of the occupation parameters are, for instance, 231.0, 241.0 and 251.00. The other element in presence is with codes for the same sites 261.0, 271.0 and 281.0. We can put three restraints corresponding to full occupacy of the different sites (0.375, 1.00 and 0.125) and another to fix the chemical composition (0.45 for ).
The set of lines to be included in the PCR file is:
! Set of 4 linear restraints:
! Identifier, number of coeff., value, sigma
! List of coeff & Parameters
Site_a 2 0.375000 0.000100
1.0000 23 1.0000 26
Site_b 2 1.000000 0.000100
1.0000 24 1.0000 27
Site_c 2 0.125000 0.000100
1.0000 25 1.0000 28
Chemcomp 3 0.450000 0.000100
1.0000 23 1.0000 24 1.0000 25
· Correction of a minor bug in *.MIC file when Gaussian component was zero.
· Output of an additional microstructure file (Jvi=5) called codfil_strain_"n".str for using PLOT programs. A binary file is also written *.bin that can be directly read by the program GFourier.
· Introduction of a simple anisotropic extinction correction for single crystals. This option has up to six extinction parameters and is accessed by Ext-Model=4. The extinction correction used by default in FullProf is similar to that used in Shelx. The corrected square of the structure factor is given by:
where is the structure factor and is the "corrected" structure factor to be compared with the observed structure factors. is the extinction correction, that is a scalar function depending on the extinction parameter , , unit cell volume and structure factor. The empirical correction is given by the expression:
The dependence on the unit cell volume and the parameter are absorbed in the extinction parameter (directly refinable). So that
In the new available anisotropic extinction (Ext-Model=4) the parameter depends explicitely on the direction in reciprocal space, through a second order tensor. The explicit expression used for the anisotropic correction is the following:
The parameters are directly refinable parameters. In the calculations of the derivatives of the corrected structure factor with respect to the structural parameters the derivatives are neglected:
· Absorption/Lorentz correction for transmission through a fixed flat plate using a PSD. To access this option ILOR = 4. The general expression for the transmission through a flat plate of thickness and linear absorption coefficient m is given by:
is the angle of the planes with the normal to the incident surface and is the Bragg angle.
If the incident beam is fixed with respect to the surface with incidence angle: "alpsd", the formula is modified as follows:
The combined Lorentz-Polarization-absorption correction is given by:
· The absorption correction proposed by N.N Lobanov and L. Alte da Veiga (6th EPDIC, Abstract P12-16, Aug.22-25, 1998) can be accessed by putting for cylindrical samples in constant wavelength modes. For TOF the option Iabscor=4 uses this absorption correction.
· The number of numerical profiles has been increased
· The current version of the program FullProf is 2.00 Nov2001
· The executable files occupy less memory thanks to the use of an executable compressor program: UPX 1.20w by Markus F.X.J. Oberhumer & Laszlo Molnar.