New Features
·
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.
New Features
·
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).
VARY xyz
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 xyz
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.
Example:
.................................................
!-------------------------------------------------------------------------------
! 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)
Obvious meaning.
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.
New Features
·
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.
Bugs
·
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.
New Features
·
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.
Bugs
·
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.
New Features
·
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:
with
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:
For
For
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:
with
·
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
New Features
·
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.