Beruflich Dokumente
Kultur Dokumente
= +
(1)
The vector h (=H, reciprocal lattice vector, or H+k for magnetic structures of propagation
vector k) labels the Bragg reflections, the subscript labels the phase and vary from 1 up to
the number of phases existing in the model. In FullProf the term phase is synonymous of a
same procedure for calculating the integrated intensities
,
I
h
. This includes the usual
meaning of a phase and also the case of the magnetic contribution to scattering (treated
usually as a different phase) coming from a single crystallographic phase in the sample. The
general expression of the integrated intensity is:
{ }
2
,
,
h
h
I L APC F
= (2)
For simplicity we will drop the -index. Sometimes we will refer to the whole arrays
{ }
i
y and { }
ci
y as
obs
y and
calc
y respectively. The meaning of the different terms appearing in
(1) and (2) is the following:
S
(3)
with
2
1
i
i
w
= , being
2
i
the variance of the "observation"
i
y . In more complex cases the user
may consider several diffraction patterns, or some chemical constraints. For those cases the
general expression of the function to be minimized is:
{ } { }
2
2
2 2 2
2
1 1 1 1
1
( ) ( )
N N n m
T P P G P i i ci j cj
P p i j gj P
w y y c g g
= = = =
(
= + = +
(
(4)
Where
2
P
and
2
G
are the chi-square of the pattern P and the chi-square of soft constraints.
The weight factors
p
are provided by the user and are internally normalized in order to get
1
1
N
P
P
=
=
\ .
=
A Taylor expansion of ( )
ic
y around an initial guess
0
allows the application of an iterative
process. The shifts to be applied to the parameters at each cycle for improving
2
are
obtained by solving a linear system of equations (normal equations)
0
A b =
(5)
where the components of the p p matrix A and vector b in the Gauss-Newton algorithm,
used within FullProf, are given by the expressions:
, 0 , 0
, 0
,
( ) ( )
( )
( )
c i c i
kl i
i k l
c i
k i i c i
i k
y y
A w
y
b w y y
(6)
The shifts of the parameters
0
= (7)
Where the reduced chi-square is defined as:
2
2
n - p
= (8)
The quantity a
k
is the coefficient of the codeword for the parameter
k
. The
2
quantity used
in the above formula is always calculated for the points in the pattern having Bragg
contributions, thus
i
could be greater than the corresponding value calculated with other
programs. In FullProf the quantity
2
doublets. Other simple examples with conventional X-rays are: the rutile-anatase mixture, that
allow a quantitative analysis of the relative fraction of each component, and the diffraction
pattern of Tb
2
BaCoO
5
presenting micro-absorption effects that produce some negative
temperature factors. The user can modify the input file in order to input the micro-absorption
correction and look for the changes in the results. The next files to be processed are those of
PbSO
4
. The data file correspond to a laboratory X-ray diffraction pattern (pbsox.dat) and to a
neutron powder diffraction pattern (pbso4.dat) obtained on D1A (ILL) that was used in a
Round Robin on Rietveld refinement [7]. For a person working mainly with crystal structures
the next files to be studied are: ycbacu, hmt and urea for powder diffraction.
Some files to be used with single crystal data are also given: c60. The first one uses a
simplistic model (just a spherical shell) for describing the C
60
molecule that gives relatively
good results. The user can try this file as an example of special form factor refinement. The
free parameter is the radius of the C
60
molecule.
If the user is interested in magnetic structures it is worth to read the article [8], and references
therein, for an introduction to the way the formalism of propagation vectors is implemented in
FullProf, taking into account that slightly different conventions (see the mathematical section
of the manual) have finally been adopted concerning the sign of phases. The user can start
practicing with the rest of the files in the following order.
la, lab: refinement of the low temperature phase crystal and magnetic structure of
La
2
NiO
4
. The data are from a medium-low resolution neutron powder diffractometer
(D1B at ILL). This phase present a microstrain that is refined using two equivalent
methods in the two files. The magnetic structure is very simple. A peak from an
impurity phase is near the first magnetic peak.
The files hobb, hob, hobk1, hobk2, hobk3 concern the refinement of the crystal and
magnetic structures of Ho
2
BaNiO
5
at 1.5K, using different methods and conditions.
The user can verify that hob.pcr can solve the magnetic structure of Ho
2
BaNiO
5
just
testing random configurations. This is a very favorable case and this method cannot be
applied for general magnetic structure determination. The data are from D1B at ILL.
Hocu: refinement of the magnetic structure of Ho
2
Cu
2
O
5
. The data have been taken on
D1B diffractometer at the ILL. Magnetic scattering dominates nuclear scattering. The
crystal structure cannot be refined with these data.
Cuf1k: refinement of the magnetic structure of CuF
2
. The data have been taken on
D1A diffractometer when it was installed provisionally at the LLB. Nuclear scattering
dominates magnetic scattering. The diffraction pattern cannot be refined properly
without taking into account microstructural effects.
The files dy, dya, dyb, dyc use different methods to refine the incommensurate
magnetic structure of DyMn
6
Ge
6
. This is a conical structure that can be refined using a
real space approach as in dy and dya or using Fourier components of the magnetic
moments, which is the general formalism of FullProf for handling magnetic
structures. This is the case of files dyb and dyc.
The only right way to learn about crystal and magnetic structure refinements is practicing
with real data as those given in the pcr_dat.zip archive, or better, with the data collected by
and of interest to the user.
Solving or completing structures by Simulated Annealing
An option for helping to solve crystal and/or magnetic structures has been implemented in
FullProf. This is a simulated annealing module able to handle two types of algorithms: fixed
and variable steps for generating new configurations. The simulated annealing technique [9]
works, at present, only with integrated intensities. A short report about the technique and the
implementation in FullProf may be found in reference [10], here we show just some examples
of using the method .
To solve a crystal or a magnetic structure a complete list of atoms with all their attributes
(thermal parameters, magnetic moments, etc) should be given as if everything were known.
An example of simulating annealing PCR file is given in Figure 1.
The use of codewords is totally supported so that any usual constraint may be used in the
search. Of course the initial values of the parameters are arbitrary provided the hard
constraints through the codewords are respected. In fact the meaning of the codewords is the
same as in least square refinements, the multipliers and signs are applied to the shifts with
respect to the previous values of the parameters. The scale factor may be treated automatically
so that no codeword should be given to this parameter.
Para-di-Iodo-Benzene (Sim.Annealing)
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
6 0 0 1.0 0.0 0.0 4 4 0 0 0 0.00 0 0 0
!
P b c a <--Space group symbol
!Atom Typ x y z B Occ P6 THETA PHI Spc
! d theta phi X0 Y0 Z0 CHI P16:SAT
Pi1 I 0.17439 0.04548 -0.30989 0.00000 1.00000 1.00000 2.05548 0.06590 0
0.00 0.00 0.00 0.00 0.00 0.00 11.00 21.00
3.50000 -0.09100 -0.09100 0.00000 0.00000 0.00000 -2.62905 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 31.00
Pi2 C 0.06946 0.01811 -0.12342 0.00000 1.00000 0
0.00 0.00 0.00 0.00 0.00
1.39400 -0.09100 -0.09100
0.00 0.00 0.00
. . . . . . . . . . . . . . . . . . .
! Limits for selected parameters (+ steps & BoundCond for SA):
1 0.0000 3.1416 0.5000 1 Theta
2 -3.1416 3.1416 0.5000 1 Phi
3 -3.1416 3.1416 0.5000 1 Chi
! T_ini Anneal Accept NumTemps NumThCyc InitConf
8.000 0.900 0.020 80 0 0
! NCyclM Nsolu Num_Ref Nscalef NAlgor
200 1 71 1 1
Figure 1: Part of a PCR file showing the use of the simulated anneling method to determine the
orientation of the molecule of I
2
C
6
D
4
. The center of the molecule is at the origin and only three
angles are needed to fix the position of the molecule in the unit cell.
The program recognizes the use of simulated annealing by putting the variable Nre equal to
the number of parameters to be eventually varied, and Cry =3 at the beginning of the PCR
file (see appendix of the manual for details).
In the example above the three angles (in radians) defining the orientation of the molecule are
selected as parameters 1, 2 and 3. The admissible range of values are given in a list followed
by an indicator telling to the program how to treat the boundaries. The number 1 following
the value of the initial step (0.5 radians) indicates that periodic boundary conditions are
applied.
The flag InitConf is important for selecting the treatment of the initial configuration. If
InitConf = 0 the initial configuration is totally random. If InitConf =1, the initial
configuration is the one given by the values of the parameters in the PCR-file. This last option
is useful when one tries to optimize an already good starting configuration, by controlling the
box limits and the steps.
The other critical point is to select between the two algorithms. This is controlled by the value
of the variable Nalgor. If its value is zero, the Corana [11] algorithm is selected. This
=> **** SIMULATED ANNEALING SEARCH FOR STARTING CONFIGURATION ****
=> Initial configuration cost: 77.53
=> Initial configuration state vector:
=> Theta Phi Chi
=> 1 2 3
=> 1.3807 2.4672 -3.0110
=> NT: 1 Temp: 8.00 (%Acc): 23.50 <Step>: 5.2360 <R-factor>: 44.4302
. . . . . . .
=> NT: 6 Temp: 4.72 (%Acc): 30.50 <Step>: 0.3496 <R-factor>: 23.8774
. . . . . . . .
=> NT: 11 Temp: 2.79 (%Acc): 39.33 <Step>: 0.1440 <R-factor>: 13.4990
. . . . . . . .
=> NT: 21 Temp: 0.97 (%Acc): 38.50 <Step>: 0.0530 <R-factor>: 6.3417
. . . . . . . .
=> NT: 33 Temp: 0.27 (%Acc): 36.17 <Step>: 0.0179 <R-factor>: 4.3854
=>BEST CONFIGURATIONS FOUND BY Simulated Annealing FOR PHASE: 1
=> -> Configuration parameters ( 71 reflections):
=> Sol#: 1 RF2= 3.928 ::
=> Theta Phi Chi
=> 1 2 3
=> 0.9401 0.1464 2.7477
=> CPU Time: 25.177 seconds
=> 0.420 minutes
Figure 2: Simplified screen capture of the FullProf output when running in the
simulating annealing mode for the example of Figure 1. The first picture of the structure
corresponds to the starting configuration. The final result is also displayed.
algorithm does not use fixed steps for moving the parameters defining the configuration,
instead the program starts by using then whole admissible interval as initial step for all
parameters and then adapt progressively their values in order to maintain an approximate rate
of accepted configurations between 40% and 60%. If Nalgor =1 the same algorithm is used
but the starting steps are those given in the file. For Nalgor =2, the normal SA algorithm
(fixed steps) is used. The last method, used with appropriate boundary box for parameters
and InitConf =1, is better when one tries to refine a configuration without destroying the
starting configuration.
Within the distribution of FullProf there is a simple example of simulating annealing work
using neutron diffraction data from D1A on lead sulfate PbSO
4
. The file is Pb_san.pcr, where
the user finds a particular case of how to prepare a PCR file adapted for simulated annealing.
In this example the atoms are treated independently using the correct space group and an
artificial constraint is used: several atoms are constrained to have the same y fractional
coordinate. We know that all these atoms are in a special position of the Pnma space group (y
should be or ), but the file is prepared in such a way as to illustrate the use of constraints.
Starting from a random configuration for all the free parameters (including the special ys) the
program finds progressively the good atom positions when the appropriate values of the
control parameters are used. The user may play with the different parameters (starting
temperature, number of Monte Carlo cycles per temperature, type of algorithm, number of
reflections to be used, etc) to experience when the method is able to solve the PbSO
4
structure.
Calculated Neutron powder diffraction
pattern without Hydrogen atoms
Where are the hydrogen atoms?
Calculated Neutron powder diffraction
pattern without Hydrogen atoms
Where are the hydrogen atoms?
Figure 3: Comparison of the calculated versus observed neutron powder
diffraction pattern of Sr acid oxalate hydrate, using the represented crystal
structure solved by X-ray powder diffraction [13].
Another interesting case is that of searching hydrogen (deuterium) atoms when the rest of
atoms are already known. We shall take as an example the case of Sr acid oxalate hydrate that
was solved by conventional Fourier synthesis [12, 13].
The non hydrogen atoms structure was solved ab initio from X-ray powder diffraction using
direct methods [13], but the calculated neutron powder diffraction pattern without hydrogen
atoms was very poor (see Fig. 3). A profile matching refinement of the neutron diffraction
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
14 0 0 0.0 0.0 1.0 0 4 0 0 0 966.691 0 5 0
!
P 21/n <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sr SR 0.87930 0.41798 0.73560 1.55853 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C1 C 0.63200 0.23920 0.57800 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C2 C 0.58300 0.51640 0.09300 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C3 C 0.64800 0.27780 0.34700 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.62200 0.22870 0.15700 1.24468 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
. . . . . . . . . .
O7 O 0.69400 0.34880 0.32900 1.24468 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
H1 D 0.17449 0.26512 0.31765 2.00000 1.00000 0 0 0 0
11.00 21.00 31.00 0.00 0.00
H2 D 0.41474 0.05317 0.39374 2.00000 1.00000 0 0 0 0
41.00 51.00 61.00 0.00 0.00
H3 D 0.14942 0.30371 0.01023 2.00000 1.00000 0 0 0 0
71.00 81.00 91.00 0.00 0.00
How to prepare a Simulating Annealing PCR file?
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
14 0 0 0.0 0.0 1.0 0 4 0 0 0 966.691 0 5 0
!
P 21/n <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sr SR 0.87930 0.41798 0.73560 1.55853 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C1 C 0.63200 0.23920 0.57800 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C2 C 0.58300 0.51640 0.09300 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C3 C 0.64800 0.27780 0.34700 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.62200 0.22870 0.15700 1.24468 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
. . . . . . . . . .
O7 O 0.69400 0.34880 0.32900 1.24468 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
H1 D 0.17449 0.26512 0.31765 2.00000 1.00000 0 0 0 0
11.00 21.00 31.00 0.00 0.00
H2 D 0.41474 0.05317 0.39374 2.00000 1.00000 0 0 0 0
41.00 51.00 61.00 0.00 0.00
H3 D 0.14942 0.30371 0.01023 2.00000 1.00000 0 0 0 0
71.00 81.00 91.00 0.00 0.00
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
14 0 0 0.0 0.0 1.0 0 4 0 0 0 966.691 0 5 0
!
P 21/n <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sr SR 0.87930 0.41798 0.73560 1.55853 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C1 C 0.63200 0.23920 0.57800 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C2 C 0.58300 0.51640 0.09300 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
C3 C 0.64800 0.27780 0.34700 1.48511 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.62200 0.22870 0.15700 1.24468 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
. . . . . . . . . .
O7 O 0.69400 0.34880 0.32900 1.24468 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
H1 D 0.17449 0.26512 0.31765 2.00000 1.00000 0 0 0 0
11.00 21.00 31.00 0.00 0.00
H2 D 0.41474 0.05317 0.39374 2.00000 1.00000 0 0 0 0
41.00 51.00 61.00 0.00 0.00
H3 D 0.14942 0.30371 0.01023 2.00000 1.00000 0 0 0 0
71.00 81.00 91.00 0.00 0.00
How to prepare a Simulating Annealing PCR file?
! Limits for selected parameters (+ steps & BoundCond for SA):
1 0.0000 1.0000 0.0152 1 X_H1
2 0.0000 1.0000 0.0073 1 Y_H1
3 0.0000 1.0000 0.0264 1 Z_H1
4 0.0000 1.0000 0.0279 1 X_H2
5 0.0000 1.0000 0.0080 1 Y_H2
6 0.0000 1.0000 0.0323 1 Z_H2
7 0.0000 1.0000 0.0334 1 X_H3
8 0.0000 1.0000 0.0087 1 Y_H3
9 0.0000 1.0000 0.0346 1 Z_H3
! T_ini Anneal Accept NumTemps NumThCyc InitConf
5.000 0.900 0.020 30 0 0
! NCyclM Nsolu Num_Ref Nscalef NAlgor
80 1 106 1 0
Random initial
configuration
Corana algorithm
Initial step = range
Periodic boundary conditions
Number of reflections
to consider
Automatic treatment
of the scale factor
Ranges and steps
! Limits for selected parameters (+ steps & BoundCond for SA):
1 0.0000 1.0000 0.0152 1 X_H1
2 0.0000 1.0000 0.0073 1 Y_H1
3 0.0000 1.0000 0.0264 1 Z_H1
4 0.0000 1.0000 0.0279 1 X_H2
5 0.0000 1.0000 0.0080 1 Y_H2
6 0.0000 1.0000 0.0323 1 Z_H2
7 0.0000 1.0000 0.0334 1 X_H3
8 0.0000 1.0000 0.0087 1 Y_H3
9 0.0000 1.0000 0.0346 1 Z_H3
! T_ini Anneal Accept NumTemps NumThCyc InitConf
5.000 0.900 0.020 30 0 0
! NCyclM Nsolu Num_Ref Nscalef NAlgor
80 1 106 1 0
Random initial
configuration
Random initial
configuration
Corana algorithm
Initial step = range
Corana algorithm
Initial step = range
Periodic boundary conditions Periodic boundary conditions Periodic boundary conditions
Number of reflections
to consider
Number of reflections
to consider
Automatic treatment
of the scale factor
Automatic treatment
of the scale factor
Ranges and steps Ranges and steps
Figure 4: Example of two different parts of a PCR file adapted to locate three hydrogen
positions in the asymmetric unit in Sr acid oxalate hydrate.
pattern, putting the option to generate a file containing cluster of integrated intensities,
provided the input file (extension .int) necessary to run a simulated annealing work. For
searching the hydrogen atoms, it is not necessary to use a large number of reflections. Only
the reflections up to 47() in 2 are sufficient to find the hydrogen positions. The PCR file are
prepared by putting all known atoms in their fixed positions (according to the results obtained
by X-ray diffraction) and three additional hydrogen atoms (according to chemical analysis) in
arbitrary positions. The limits for the free parameters (positions of hydrogen atoms) are put in
the appropriate place (see Figure 4), and the file is ready for run. The final result after running
the simulated annealing job followed by Rietveld refinement of the proposed solution is
displayed in Figure 5. The files corresponding to this case, and a PDF file with more details
about the problem, can be obtained from the Internet [14]
The user should experiment for their own cases in order to select good control parameters.
For instance the appropriate starting temperature depends strongly on the number of free
parameters, the step sizes and the constraints. For solving a structure (crystallographic or
magnetic) from the scratch it is important to select a temperature for which the percentage of
accepted configurations is high (or the order of 80%) in order to let the procedure explore a
large set of configurations. The number of Monte Carlo cycles per temperature should be a
factor (from about 15 to 50) the number of free parameters.
Two types of oxalate groups
The chemical formula is Sr(HC
2
O
4
). (C
2
O
4
) . H
2
O
Where are the hydrogen
atoms?
Chains along c
C
2
O
4
HC
2
O
4
H
Isolated C
2
O
4
And water molecules
Two types of oxalate groups
The chemical formula is Sr(HC
2
O
4
). (C
2
O
4
) . H
2
O
Where are the hydrogen
atoms?
Chains along c
C
2
O
4
HC
2
O
4
H
Isolated C
2
O
4
And water molecules
Two types of oxalate groups
The chemical formula is Sr(HC
2
O
4
). (C
2
O
4
) . H
2
O
Where are the hydrogen
atoms?
Chains along c
C
2
O
4
HC
2
O
4
H
Isolated C
2
O
4
And water molecules
The chemical formula is Sr(HC
2
O
4
). (C
2
O
4
) . H
2
O
Where are the hydrogen
atoms?
Chains along c
C
2
O
4
HC
2
O
4
H
Chains along c
C
2
O
4
HC
2
O
4
H
Isolated C
2
O
4
Isolated C
2
O
4
And water molecules And water molecules
Figure 6: Results obtained from simulated annealing and further Rietveld refinement of the
crystal structure of Sr acid oxalate hydrate.
There is no guarantee that the optimum solution will be found, however if the final R-factors
are lower than say 25% the structure provided by the program may contain some recognizable
fragment that serves to start normal Rietveld refinement cycles together with Fourier
synthesis. For using the GFourier program [12], distributed in the same site as FullProf, it is
important to use the value Jfou=4 in the PCR-file, to output an appropriate set of structure
factors and an input file (extension inp) for GFourier.
Acknowledgements
It is a pleasure to thank here all my colleagues that have contributed with discussions, writing
pieces of code, or are presently contributing with companion programs to FullProf: Thierry
Roisnel, Javier Gonzlez-Platas, Aziz Daoud-Aladine, Carlos Frontera, Laurent Chapon and
Vincent Rodriguez. I would like to thank many users for giving me a feedback without which
the program could not be improved.
References:
[1] H.M. Rietveld, Acta Cryst. 22, 151 (1967); H.M. Rietveld, J. Applied Cryst. 2, 65 (1969).
[2] D.B. Wiles & R.A. Young, J. Applied Cryst. 14, 149 (1981); D.B. Wiles & R.A. Young, J.
Applied Cryst. 15, 430 (1982)
[3] J. Rodrguez-Carvajal and J. Gonzlez-Platas: Crystallographic Fortran 90 Modules
Library (CrysFML): a simple toolbox for crystallographic computing programs
Commission on Crystallographic Computing of IUCr, Newsletter 1, January 2003. Available
at http://www.iucr.org/iucr-top/comm/ccom/newsletters/ .
[4] The most recent versions, for different platforms, of the program FullProf can be found at
the ftp-area: ftp://ftp.cea.fr/pub/llb/divers/fullprof.2k. Different mirrors of this site can be
found at http://www.ccp14.ac.uk.
[5] L.B. McCusker et al., J. Appl. Cryst. 32, 36 (1999).
[6] J. Rodrguez-Carvajal and T. Roisnel, FullProf.98 and WinPLOTR New Windows
Applications for Diffraction. Commission on Powder Diffraction, IUCr, Newsletter 20, May-
August (1998). J. Rodrguez-Carvajal, Recent developments of the program FullProf.
Commission on Powder Diffraction, IUCr, Newsletter 26, December (2001).
J. Gonzlez-Platas and J. Rodrguez-Carvajal, EdPCR a GUI for FullProf (unpublished)
[7] R.J. Hill, J.Appl.Cryst 25, 589 (1992).
[8] J. Rodrguez-Carvajal, Physica B 192, 55 (1993).
[9] S. Kirkpatrick, C.D. Gellat, Jr., M.P. Vecchi. Science 220, Nr. 4598, 671 (1983)
[10] J. Rodrguez-Carvajal, Materials Science Forum 378-381, 268 (2001); see also
Proceedings of the XVIII Conference on Applied Crystallography, Ed. Henryk Morawiec and
Danuta Strz, World Scientific, London 2001, pp 30-36.
[11] A. Corana, M. Marchesi, C. Martini, S. Ridella, ACM Trans. Math. Softw. 13, 262 (1987)
[12] J. Gonzlez-Platas and J. Rodrguez-Carvajal, GFourier: a Windows/Linux program to
calculate and display Fourier maps . Program available within the FullProf Suite.
[13] G. Vanhoyland et al. J. Solid State Chem. 157, 283 (2001).
[14] The file sr_oxalate.zip contains the data and PCR files to practice with simulated
anneling. The file ECM-21-Workshop.zip contains a PDF file corresponding to a presentation
on several aspects of FullProf includint a tutorial for the oxalate case. Both files can be found
at ftp://ftp.cea.fr/pub/llb/divers/Rietveld-exercises .