@VARY=VARY - command for parameter refinement
----------------------------------------
Global parameters
The line must be provided in the PCR file just after the place in which the following items appear:
Lambda1, Lambda2, ... (CW) or Bkpos, Wdt, Iabscor (TOF). The VARY should be provided first and the
FIX command on the next line.
backgd -> all linear interpolation background parameters outside excluded regions
add_back -> all additional parameters of the linear combinations of external profiles
back_nn -> Background parameters from 1 to nn are varied or fixed
Microabs -> Microabsorption parameters (P0, Cp, Tau -> only with FIX)
zero, sycos, sysin, P0, Cp, Tau -> Pattern adjustment parameters for CW
ratio -> Ratio of the intensity of the two wavelength components
zero, dtt1, dtt2, Zt, dtt1t, dtt2t, xcross, width -> Pattern adjustment parameters for TOF
Scale_Factors -> Produces the refinement of all scale factors
Cells -> All cell parameters (only for automatic mode) are varied or fixed
Boveralls -> All overall temperature factors Bov are varied or fixed
Ysize -> All Y (isotropic Lorentzian size) for all phases are varied or fixed
Gsize -> All G (isotropic Gaussian size) for all phases are varied or fixed
Xstrain -> All X (isotropic Lorentzian strain) for all phases are varied or fixed
Ustrain -> All U (isotropic Gaussian strain) for all phases are varied or fixed

Phase parameters
The command section for each phase starts after the name of the phase. It can be in the same line as
the phase name or within the next line starting with the word COMMANDS and ends with few lines below
with the words END COMMANDS.
x, y, z, or xyz -> Atomic coordinates are varied or fixed
b -> Atomic displacement parameters are varied or fixed
mx, my, mz or mxmymz -> Magnetic parameters are varied or fixed
Mcos, Msin or McosMsin -> Magnetic modulation parameters are varied or fixed All above can be used
in form for example "x_", "my_" followed by atom name ("x_O26").
   The names of the selected atoms must be identical to those given in the list of the asymmetric
   unit (the instructions are case-sensitive).
@FIX=FIX - command for parameter fixing
----------------------------------------
Global parameters
The line must be provided in the PCR file just after the place in which the following items appear:
Lambda1, Lambda2, ... (CW) or Bkpos, Wdt, Iabscor (TOF). The VARY should be provided first and the
FIX command on the next line.
backgd -> all linear interpolation background parameters outside excluded regions
add_back -> all additional parameters of the linear combinations of external profiles
back_nn -> Background parameters from 1 to nn are varied or fixed
Microabs -> Microabsorption parameters (P0, Cp, Tau -> only with FIX)
zero, sycos, sysin, P0, Cp, Tau -> Pattern adjustment parameters for CW
ratio -> Ratio of the intensity of the two wavelength components
zero, dtt1, dtt2, Zt, dtt1t, dtt2t, xcross, width -> Pattern adjustment parameters for TOF
Scale_Factors -> Produces the refinement of all scale factors
Cells -> All cell parameters (only for automatic mode) are varied or fixed
Boveralls -> All overall temperature factors Bov are varied or fixed
Ysize -> All Y (isotropic Lorentzian size) for all phases are varied or fixed
Gsize -> All G (isotropic Gaussian size) for all phases are varied or fixed
Xstrain -> All X (isotropic Lorentzian strain) for all phases are varied or fixed
Ustrain -> All U (isotropic Gaussian strain) for all phases are varied or fixed

Phase parameters
The command section for each phase starts after the name of the phase. It can be in the same line as
the phase name or within the next line starting with the word COMMANDS and ends with few lines below
with the words END_COMMANDS.
x, y, z, or xyz -> Atomic coordinates are varied or fixed
b -> Atomic displacement parameters are varied or fixed
mx, my, mz or mxmymz -> Magnetic parameters are varied or fixed
Mcos, Msin or McosMsin -> Magnetic modulation parameters are varied or fixed All above can be used
in form for example "x_", "my_" followed by atom name ("x_O26").
   The names of the selected atoms must be identical to those given in the list of the asymmetric
   unit (the instructions are case-sensitive).
@NPATT=Number of patterns - Pattern tag
----------------------------------------
NPATT followed by an integer, corresponding to the number of patterns to be treated simultaneously.
This is followed by NPATT values of "1" or "0".
0 Pattern is excluded from refinement.
1 Pattern is included in refinement.

Example: NPATT 1 1 (for one pattern); NPATT 3 1 1 1 (for 3 patterns) See more in the comments from
12 October 2003.
@W_PAT=Pattern weight
----------------------------------------
W_PAT followed by NPATT reals corresponding to the weight of each pattern in the refinement. The
program normalises the given values in order to get 1 for the sum of all weights.
For some more info, see the comments from 12 October 2003.
@Nph=Nph - Number of phases
----------------------------------------
Number of phases
@Dum=Dum – Control of the divergence for specific jobs, ex: profile matching
----------------------------------------
0 No action.
1 Some of the phases are treated with Profile Matching modes, the criterion of convergence when
shifts are lower than a fraction of standard deviations are not applied.
2 The program is stopped in case of local divergence: 𝛘2(icycle+1)> 𝛘2(icycle)
3 The reflections near excluded regions (Tlim±Wdt*FWHM) are not taken into account to calculate the
Bragg R-factor. These reflections are omitted in the output files with hkls.

If ABS(Job(n_pat))>1 (pattern calculation mode, see below) and Dum is different of zero, a file
CODFIL.sim is generated.
@Ias=Ias – Reordering of reflections
----------------------------------------
0 The reordering of all reflections is performed only at the first cycle
1 All reflections are ordered at each cycle.

If Jbt=2 for one phase, Ias is changed to 1 by the program.
@Nre=Nre – Number of constrained parameters
----------------------------------------
The number of parameters to be constrained within given limits. At the end of the file you must give
a list of Nre lines specifying the number and the limit of each parameter. This variable must be
given in the case of using Montecarlo or Simulated Annealing techniques.
@Cry=Cry – Single crystal job and refinement algorithm type
----------------------------------------
≠0 Only integrated intensity data will be given. No profile parameters are needed. The format of the
file changes slightly in the following.
1 Refinement of single crystal data or integrated intensity powder data.
2 No least-squares algorithm is applied. Instead, a Montecarlo search of the starting configuration
is performed. A selected number of parameters Nre are moved within a box defined by the Nre
relations fixing the allowed values of the parameters. The best (lowest R-factor) NSOLU solutions
are printed, and the CODFIL.pcr file is updated with the best solution. This option is only
efficient for a small number of parameters (3-4). The use of the next option is recommended for a
large number of parameters.
3 The Simulated Annealing optimisation method is chosen. A selected number of parameters Nre are
moved within a box defined by the Nre relations fixing the allowed values of the parameters.
Different boundary conditions may be used. See below.
@Opt=Opt – Calculation optimisations
----------------------------------------
0 The general procedures are used.
1 The program tries to optimise the calculations by looking for the particular options used in the
job. In some cases, the calculation proceeds up to 30% faster.
@Aut=Aut – Automatic mode for the refinement codes numbering
----------------------------------------
0 The program treats the codewords as usual. The user has total control of the numbering of
parameters. The maximum number of parameters to be refined is fixed manually.
1 The program treats the codewords of the refined parameters automatically. In this case, the user
may put, by hand, the codes for making constraints as usual, and just put "1.00" to inform the
program that the corresponding parameter will be refined. The program will automatically attribute
the codeword. In the automatic mode, there is no "holes in the matrix" and the number of refined
parameters may be different from the specified by the user in the corresponding line. The automatic
mode is useful when one has to fix a parameter in the middle of many others: just put the codeword
(including the multiplier) to zero. Sometimes, the message "hole in the matrix" still appears. In
such cases, you have just to increase artificially the number of parameters to be refined or just
put it equal to zero, or, in the worst case, suppress a large number of codewords (just leaving the
multiplier 1.0). Be careful in using this option together with the automatic re-writing of the PCR
file.
@Job=Job – Select the simulation or refinement mode and the type of the radiation
X-ray, CW or T.O.F neutrons
----------------------------------------
0 X-ray case
1 Neutron case (constant wavelength, nuclear and magnetic)
2 Pattern calculation (X-ray)
3 Pattern calculation (Neutron, constant wavelength)
-1 Neutron case (T.O.F., nuclear and magnetic)
-3 Pattern calculation (Neutron, T.O.F.)

The value of Job(n_pat) may be different for each pattern when one wants to perform combined
refinements: X-ray + neutron diffraction patterns treated simultaneously. If ABS(Job)>1 and Dum=1 a
calculated pattern is created with the name CODFIL.sim in format corresponding to Ins(n_pat)=0. A
Poissonian noise is added to the deterministic calculated pattern. The statistics is controlled by
the value of the scale factor. This pattern corresponds to an "ideal observed" pattern and can be
used for simulation purposes in order to investigate the effect of systematic errors on the
structural parameters and on the reliability factors.
@Npr=Npr – Default profile to be used
----------------------------------------
The default value for the selection of a normalised peak shape function. Particular values can be
given for each phase, in that case, the local value is used.
0 Gaussian.
1 Cauchy (Lorentzian).
2 Modified 1 Lorentzian.
3 Modified 2 Lorentzian.
4 Tripled pseudo-Voigt.
5 pseudo-Voigt.
6 Pearson VII.
7 Thompson-Cox-Hastings pseudo-Voigt convoluted with axial divergence asymmetry function (Finger,
Cox & Jephcoat, J. Appl. Cryst. 27, 892, 1994).
8 Numerical profile given in CODFIL.shp or in GLOBAL.shp.
9 T.O.F. Convolution pseudo-Voigt with back-to-back exponential functions.
10 T.O.F. Same as 9 but a different dependence of TOF versus d-spacing.
11 Split pseudo-Voigt function.
12 Pseudo-Voigt function convoluted with axial divergence asymmetry function.
13 T.O.F. Pseudo-Voigt function convoluted with Ikeda-Carpenter function.
@Nba=Nba – Background type
----------------------------------------
0 Refine background with a polynomial function.
1 Read background from file CODFIL.bac. The format of this file is explained in this appendix.
2,3,...,N Linear interpolation between the N given points. If Nba<0 but ABS(Nba)>5 the interpolation
is performed using cubic splines -1 Refine background with Debye-like + polynomial function -2
Background treated iteratively by using a Fourier filtering technique. An extra parameter is read
below. The starting background is read from file FILE.bac as for Nba=1. -3 Read 6 additional
polynomial background coefficients The polynomial background of 12 coefficients, for constant
wavelength case, has at last three coefficients correspond to inverse powers of 2θ. The 10th, 11th
and 12th coefficients correspond to the powers 2θ-1,2θ-2 and 2θ-3, respectively. The background for
the case Nba=-3 corresponds to the formula: ybi = SUM{m=0,8}{Bm.(Ti/BKPOS - 1)m} +
SUM{n=1,3}{Bn/Tin} -4 A 12 terms cosine Fourier series to model the background has been included,
according to the expression: Backgr(i) = B1 + SUM(j=2,12){B(j)*cos[(j-1)*T(i)]} T(i) is the 2θ angle
for CW or TOF/TOFmax (EN/ENmax).
12 background coefficients in the usual place (like for the case Nba=-3) this option is accessed.
This option is more robust than the usual polynomial modelling. -5 The use of orthogonal Chebychev
polynomials for fitting the background is accessible. Up to 24 coefficients may be refined. The
first one represents always the average background level. This is by far the most stable way of
refining background parameters. The coefficients must appear in the PCR file in the same place as
for the cosine Fourier series.
@Nex=Nex – Number of regions to exclude in powder data
----------------------------------------
The number of excluded regions.
@Nsc=Nsc – Number of user-defined scattering factors
----------------------------------------
The number of scattering sets (zero in most cases). In the case of giving a table of values for the
scattering factor and Nsc>0, the program performs an internal fit in order to get the appropriate
coefficients of the exponential expansion (see below) approximating the scattering factor. If Nsc is
negative, a linear interpolation between the values of the table is performed.
@Nor=Nor –Preferred orientation function type
----------------------------------------
0 Preferred orientation function No 1
1 Preferred orientation function No 2 (March model)
2 March-Dollase model for up to 5 preferred orientation directions (see comment from 12 October
2003)
3 Multi-axial March-Dollase model for preferred orientation adapted for high pressure anvil cells
(see the comment from 12 October 2003)
@Iwg=Iwg- Refinement weighting scheme
----------------------------------------
0 Standard least squares refinement
1 Maximum likelihood refinement
2 Unit weights
@Ilo=Ilo – Lorentz and polarisation corrections
----------------------------------------
0 Standard Debye-Scherrer geometry, or Bragg-Brentano if the illuminated area does not exceed the
sample surface. If Bragg-Brentano geometry is used, but the above condition is not fulfilled, the
intensity data must be corrected for the geometric effect before attempting any refinement. A
partial correction can be performed by using the parameter Sent0.
1 Flat plate PSD geometry 
-1 The Lorentz-Polarisation correction is not performed. It is supposed that the profile has been
previously corrected for Lorentz-Polarisation.
2 Transmission geometry. Flat plate with the scattering vector within the plate (Stoe geometry for
X-rays)
-2 Conventional X-ray diffraction used in Debye-Scherrer mode (see comment from July 2011)
3 Special polarisation correction is applied even if the format of the DAT file does not correspond
to one of the synchrotron explicitly given formats. This must be used for synchrotron data and it is
given in (X, Y, Sigma) format (Ins=10).
@Res=Res – Resolution function type
----------------------------------------
0 Resolution function of the instrument is not given
≠0 The next line contains the name of the file where the instrumental resolution function is given
for an instrument using as scattering variable 2θ or TOF. The profile is assumed to be a Voigt
function (Npr=7) for constant wavelength or Npr=9, 10 or 13 for TOF. Up to 12 parameters or a table
determine the resolution function. Ui, Vi, Wi, Xi, Yi, Zi (i=1,2 for λ1 and λ2). For more info about
the allowed keyword in the resolution file, search comments for "Res" word. The different types of
functions are:
1 H2G=(Uitanθ+Vi)tanθ+Wi
HL=Xitanθ+(Yi/cosθ)+Zi
2 H2G=(Uitanθ+Vi)tanθ+Wi
HL=(Xi2θ+Yi)2θ+Zi
3 H2G=(Ui2θ+Vi)2θ+Wi
HL=(Xi2θ+Yi)2θ+Zi
4 List of values 2θ, HG(2θ), HL(2θ) (a linear interpolation is applied for intermediate 2θ) The
format of this file is described below in this appendix.
5 TOF profile function Npr=9 or 13 (see the comment from 20 January 2003 and 10 February 2004)
6 TOF profile function Npr=10 (see comment from 20 January 2003)
8 Same as Res=4. The only difference is that in each line, the asymmetry parameters S_L, D_L due to
axial divergence (L. Finger et al.) are also read.
@Ste=Ste – Number of data points reduction factor in powder data
----------------------------------------
1,2,3,...,N
If Ste>1 the number of data points is reduced by a factor of Ste. Only those points corresponding to
the new Step size Ste×Step are taken into account in the refinement. Useful for speeding up
preliminary refinements.
@Uni=Uni - Scattering variable unit
----------------------------------------
0 2θ in degrees
1 T.O.F. in μs
2 Energy in keV.
@Cor=Cor – Intensity correction
----------------------------------------
0 No correction is applied
1 A file with intensity corrections is read.
2 A similar file is read, but the coefficients of an empirical function and their standard
deviations are read instead of directly the corrections. The format of this file is described in
this appendix.
@Anm=Anm - anomalous scattering output file
----------------------------------------
New output files, useful when working with several x-ray diffraction patterns of different
wavelengths (anomalous scattering synchrotron data collection), have been implemented. The files
represent differences in near-edge (NE) patterns minus the far-from-edge (FFE) pattern for both
observed and calculated patterns.

Before performing the differences, the profile intensities are corrected from background and
Lorentz-polarization, and the different scattering angles are transformed (by linear interpolation)
to common s=1/d (modulus of scattering vector). The intensities of the NE patterns are normalised to
the intensities of the FFE pattern, e.g. multiplied by norm=sum_FFE/sum_NE.

To access this option the new flag "Anm" appears after the flag "Cor" in the PCR file. The FFE
pattern should be attributed the value Anm=-1, and those from which the differences have to be
output should be attributed the value Anm=1.

See more in the comments from 14 April 2004.
@Int=Int - Pattern of integrated intensities
----------------------------------------
The way how to declare that a particular diffraction pattern contains only integrated intensities,
the new variable Int=1 means that the corresponding pattern consists of integrated intensities. The
corresponding Irf variable concerning the refined phase should be equal to four (Irf=4). All the
items characteristic of a powder diffraction pattern (lambdas, 2θmin, 2θmax, zero, background,
excluded regions, etc.) should not be given in the PCR file for the pattern having Int=1. This
option also extends the single crystal refinements. For instance, one can use a single phase and a
series of different data collections to be treated as different patterns.

See more in the comments from 8 January 2007.
@Mat=Mat – Correlation matrix output
----------------------------------------
0 No action
1 The correlation matrix is written in the file CODFIL.out
2 The diagonal of the Least Squares matrix is printed before inversion at every cycle.
@Pcr=Pcr – Update of the .pcr after refinement
----------------------------------------
0 No action
1 CODFIL.pcr is re-written with updated parameters
2 A new input file is generated, conserving the old one. The new file is called CODFIL.new.
@Rpa=Rpa – Output of .rpa/.sav/.seq/.cif file
----------------------------------------
0 No action
1 The output file CODFIL.rpa is created. If the file exists before running the program, the new data
are APPENDED. -1 Crystallographic information file CODEFIL.cif is created.
2 File CODFIL.sav (sequential refinements) is created. -2 For sequential refinements, it is now
possible to generate a file of extension ".seq", putting Rpa=-2. This file is better than the old
".rpa" file because it contains the summary of effectively refined parameters together with their
symbolic names. -3 The SEQ file generated during a sequential refinement when Rpa=-2 has the
attribute: position="append". The subsequent sequential refinements using the same name code for the
PCR file was adding the new results at the end of the previous SEQ file. This behaviour can be
changed (complete rewrite of the file) by putting Rpa=-3. The program changes to Rpa=-2 once the
parameters of the first file have been output to the SEQ file. The final PCR has the value Rpa=-2,
if one wishes to restart from scratch another refinement do not forget to put by hand Rpa=-3.
@Sym=Sym – Output .sym file
----------------------------------------
0 No action
1 File CODFIL.sym with symmetry operators is created.
@Sho=Sho – Reduced output during the refinement
----------------------------------------
0 No action
1 Suppress the output from each cycle. Only the information from the last cycle is printed.
@NLI=NLI - Number of linear restraints
----------------------------------------
It corresponds to the number of linear restraints given by the user. If NLI > 0, the program expect
to read restrains at the end of the PCR file.
For more info, see the comments from 8 April 2002

When Cry=3 (simulated annealing) NLI is the number of linear CONSTRAINTS instead: each one gives
a selected parameter as a linear combination of parameters in the simulated annealing list
(NLI pairs of lines:  Name_constraint  Npar  /  Num_par = coeff1 nPar1 coeff2 nPar2 ...).
For more info, see the comments from 1 October 2026.
@Ipr=Ipr – Profile intensities output or generation of .sub files or profile SPR file
----------------------------------------
 0 No action
 1 Observed and calculated profile intensities written in CODFIL.out
 2 The files CODFILn.sub with the calculated profile of each phase are generated.
 3 As 2, but the background is added to each profile.
-2 Output of a file containing profile information after a Le Bail fit for simulated annealing
purposes.
   The name of the output file is provided in the line just below and should have the extension .spr

@Ppl=Ppl – Various types of calculated output - I
----------------------------------------
0 No action
1 Line printer plot in CODFIL.out
2 Generates the background-file FILE.bac
3 Puts difference pattern in file FILE.bac
@Ioc=Ioc – Various types of calculated output - II
----------------------------------------
0 No action
1 List of observed and calculated integrated intensities in CODFIL.out
2 The reflections corresponding to the second wavelength are also written if different from the
first one.
@Ls1=Ls1 - Various types of calculated output - III
----------------------------------------
0 No action
1 Reflection list before starting cycles is written in CODFIL.out
@Ls2=Ls2 - Various types of calculated output – IV
----------------------------------------
0 No action
1 Corrected data list (profile intensities before refinement) written in CODFIL.out.
4 In some versions of FullProf, a plot of the diffraction pattern is displayed on the screen at each
cycle of refinement.
@Ls3=Ls3 - Various types of calculated output – V
----------------------------------------
0 No action
1 Merged reflection list written in CODFIL.out
@Prf=Prf - Output format of the Rietveld plot file CODFIL.prf
----------------------------------------
Generates the file CODFIL.prf containing the information to plot the observed versus calculated
diffraction pattern as well as the reflection positions, etc.
1 Format suitable for WinPLOTR, and other plotting programs.
2 Format suitable for IGOR (MacOS, Windows software) 
±3 Format suitable for KaleidaGraph (MacOS, Windows software), WinPLOTR and GetControl.
4 Format suitable for Picsure, Xvgr (Sun-Unix Software)
@Ins=Ins – Data file format
----------------------------------------
The detailed explanation of the formats is given in the FILE.dat section of the FullProf manual.
0 Data supplied in free format. Up to seven comment lines are accepted. The first three real numbers
found at the beginning of a line are interpreted as Ti, step and Tf and. The following lines after
Ti, step, and Tf must contain NPTS=(Tf–Ti)/step+1 values of the intensity profile. The data format
of TOF raw data from Argonne is also interpreted by this value of Ins.
1 D1A/D2B format (original Rietveld-Hewat format: the first line must be Ti, step and Tf
2 D1B old format (DEC-10)
3 Format corresponding to the ILL instruments D1B and D20. ±4 Brookhaven synchrotron data. 4: First
line: 2θi, step, 2θf (free format). Rest of file: pairs of lines with 10 items like Y1 Y2 .........
Y10 -- (10F8) intensities S1 S2 ......... S10 -- " standard deviations -4: Format given by DBWS
program for synchrotron data. (Version DBW3.2S-8711)
5 Data from GENERAL FORMAT for TWO AXIS instruments. Three lines of text followed by two lines with
the items: NPTS, TSample, Tregul, Ivari, Rmon1, Rmon2
Ti, step, Tf
Set of lines containing 10 items corresponding to the Intensities in format 10F8.1, up to NPTS
points (NPTS=(Tf–Ti)/step+1), followed by the corresponding standard deviations in format (10f8.2)
if Ivari=1. If Ivari=0 the standard deviations are calculated as σ(y)=sqrt(y * Rmon1/Rmon2).
6 D1A/D2B standard format prepared by D1A(D2B)SUM (ILL), ADDET(LLB), MPDSUM (LLB) or equivalent
programs.
7 Files from D4 or D20L
8 Data from DMC at Paul Scherrer Institute.
10 X, Y, Sigma format with header lines. In all cases, the first six lines are considered as
comments. If in the first line (left adjusted) appears the keyword XYDATA, then the following five
lines are considered as the heading of the file. Among these five lines, the following keywords and
values have a meaning to the program:
INTER fac_x fac_y Interpol Stepin
TEMP tsamp
fac_x internal multiplier of X-values
fac_y internal multiplier of Y and Sigma-values Interpol =0 Variable step is used in the program =1
The variable step data are interpolated internally to the constant step Stepin. =2 Data are supplied
directly at constant step If no sigma values are provided, the program assumes that σ(y)=sqrt(y).
You can add comments to the data file if they start with the character "!" in the first position of
the line. These lines are ignored by the program.
11 Data from variable time X-ray data collection. The first four lines are considered as comments.
The following lines are:
2Thetai, step, 2Thetaf Comment
(Time, Intensity) in format 5(F6, I10
The program uses the information contained in Time to normalise the observed intensities to the
average time Time and to calculate the variance of the normalised values.
12 The input data file conforms to GSAS standard data file. BINTYP = LOG6, TIME_MAP and LPSD are not
yet available.
13 PANalytical XRD Measurement Data XML files (XRDML files).
@Hkl=Hkl - Output of reflection list in CODEFIL.hkl
----------------------------------------
Prepares CODFIL.hkl. See the section Output files for details.
0 No action
1 Outputs: Code, h,k,l, mult,dhkl, 2θ, FWHM, Iobs, Icalc, Iobs-Icalc or if ABS(Job)>1: h,k,l, mult,
Icalc, 2θ, dhkl
2 Output for SIRPOW.92: h,k,l, mult,sinθ/λ, 2θ, FWHM, F2,σ(F2)
-2 Output of h,k,l, FWHM, F2
±3 Output of Real and Imaginary parts of Structure Factors:
h,k,l, mult, Freal, Fimag, 2θ, Intensity
4 Output of: h,k,l,F2,σ(F2)
5 Output of: h,k,l, mult, Fcalc, Thkl, dhkl, Qhkl
@Fou=Fou - Output of CODEFIL.fou files
----------------------------------------
Prepares CODFIL.fou. See the section Output files for details.
0 No action
1 Cambridge format
2 SHELXS format are also in (Prepares also the file CODFILn.ins)
3 FOURIER format (Prepares also the file CODFILn.inp)
4 GFOURIER format (Prepares also the file CODFILn.inp)
5 Fourier files for the case of twinned single crystals and multiple data collection data (up to 24
scale factors per phase) are generated. Only for Cry <> 0. For more info see comments from 8 March
2004
6 FullProf generates two files to be used by Dysnomia (link in Setup form). The first file is
codefile_dys.mem containing: h k l A=Fob(Real) B=Fob(Im) Sigma and the appropriate information
needed for Dysnomia. The second file is called codefile_dys.prf and corresponds to the "preference"
file used by Dysnomia. For more info see comments from 12 July 2017 -6 FullProf generates 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 output is "h k l |fo| |fc| phase",
and the type of calculation is written as a difference Fourier map. For more info see comments from
12 July 2017
7 FullProf produces files for the programs SuperFlip and EDMA (http://superflip.fzu.cz) For more
info, see the comments from 24 May 2012
@Ana=Ana - Reliability of the refinement analysis
----------------------------------------
0 No action
1 Provides an analysis of the refinement at the end of the summary file CODFIL.sum.
@Bkpos=Bkpos – Origin of the polynomial-bckg
----------------------------------------
Origin of the polynomial for background (in 2θ degrees or μseconds for TOF)
@Wdt=Wdt – Cut-off of the peak profile tails
----------------------------------------
Width (range) of the calculated profile of a single Bragg reflection in units of FWHM (typically 4
for Gaussian and 20-30 for Lorentzian, 4-5 for TOF). The value of the peak shape function is set to
zero for ABS(x) > Wdt × FWHM, with x=θi-θh.
@Lambda1=Lambda1
----------------------------------------
Wavelength λ1
@Lambda2=Lambda2
----------------------------------------
Wavelength λ2 (=λ1 for monochromatic beam)
@Ratio=Ratio – of the two wavelength weight
----------------------------------------
Intensity Ratio I2 / I1
If Ratio < 0, the parameters U, V, W (see below) for the second wavelength are read separately.
@Cthm=Cthm – Monochromator polarization correction
----------------------------------------
The coefficient for monochromator polarisation correction. See the Mathematical section of the
FullProf manual.
@muR=muR – Absorption correction
----------------------------------------
Absorption correction coefficient μR, used only for refinement on cylindrical samples and flat
samples with symmetrical θ-2θ scanning (the scattering vector lies within the sample plane).
μ = effective absorption coefficient
R = radius or thickness of the sample
@AsyLim=AsyLim – Limit angle for asymmetry correction
----------------------------------------
Peaks below this 2θ limit are corrected for asymmetry.
@Rpolarz=Rpolar – Polarization factor
----------------------------------------
Polarisation factor (synchrotron, Ilo=3)
Fraction of mosaic-crystal (transmission geometry, Ilo=2)
@2nd-muR=2nd-muR – Absorption correction for secondary lambda
----------------------------------------
Absorption correction coefficient μR, used only for refinement on cylindrical samples and flat
samples with symmetrical θ-2θ scanning (the scattering vector lies within the sample plane).
μ = effective absorption coefficient
R = radius or thickness of the sample
@Iabscor=Iabscor - absorption correction for T.O.F
----------------------------------------
Type of absorption correction for T.O.F. data
1 Flat plate perpendicular to the incident beam
2 Cylindrical sample
3 Exponential correction Abs=exp[−cλ2]
@NCY=NCY – Number of refinement cycles
----------------------------------------
Number of cycles of refinement
@Eps=Eps – Control of the convergence precision
----------------------------------------
Forced termination when shifts < Eps × e.s.d. A reasonable value is Eps=0.2 or lower.
@R_at=R_at - Relaxation factors
----------------------------------------
Relaxation factors of the shifts of the refined parameters dealing with atomic parameters:
coordinates, magnetic moments, site occupancies and isotropic displacement (temperature) factors.
@R_an=R_an - Relaxation factors
----------------------------------------
Relaxation factors of the shifts of the refined parameters dealing with anisotropic displacement
(temperature) factors.
@R_pr=R_pr - Relaxation factors
----------------------------------------
Relaxation factors of the shifts of the refined parameters dealing with profile parameters,
asymmetry, overall displacement (temperature), cell constants, preferred orientation parameters,
strains, size, propagation vectors & user-supplied parameters.
@R_gl=R_gl - Relaxation factors
----------------------------------------
Relaxation factors of the shifts of the refined parameters dealing with global parameters,
zero-shift, background, displacement and transparency.
@Thmin=Thmin – Starting scattering variable value of a pattern
----------------------------------------
Starting angle 2θ/TOF/Energy for calculated pattern in degrees/μs/keV. For normal refinement the
triplet Thmin, Step, Thmax is superseded by reading the provided file with profile intensities.
@TOF-min=TOF-min – Starting scattering variable value of a pattern
----------------------------------------
Starting TOF for calculated pattern in μs.
@Step=Step - Step of the scattering variable in a pattern
----------------------------------------
Step size in degrees 2θ/μs/keV.
@Thmax=Thmax - scattering variable
----------------------------------------
Ending angle 2θ/TOF/Energy for calculated pattern in degrees/μs/keV.
@TOF-max=TOF-max - scattering variable
----------------------------------------
Ending TOF for calculated pattern in μs.
@PSD=PSD - Incident beam angle
----------------------------------------
Incident beam angle at sample surface in degrees.
@Sent0=Sent0 – Max angle to where the primary beam contribute
----------------------------------------
Theta angle at which the sample intercepts completely the X-ray beam. Below Sent0 part of the beam
doesn't touch the sample and the intensity of reflections below Sent0 have to be multiplied by the
factor:
sclow=sinθ sin(Sent0)
@Zero=Zero – Zero point
----------------------------------------
Zero point for T (in degrees/μs/keV): TTrue= TExp - Zero
@Code=Code - Codeword
----------------------------------------
Codeword for the parameter.
@SyCos=Sycos – Systematic shift (cos dependence)
----------------------------------------
Systematic 2θ shift with cosθ dependence. Sample displacement in θ - 2θ diffractometers.
@SySin=Sysin - Systematic shift (sin dependence)
----------------------------------------
Systematic 2θ shift with sin2θ dependence. Sample transparency coefficient in θ-2θ diffractometers.
@Lambda=Lambda – Wavelength (refinable)
----------------------------------------
Wavelength to be refined (only a single wavelength can be refined). Cell parameters should be fixed
if the wavelength is to be refined.
@Dtt1=Dtt1, Dtt2 – Reflexion positions parameters in T.O.F patterns
----------------------------------------
The TOF position of a reflection, for Npr(n_pat)= 9, with d-spacing d is calculated using the
formula: TOF = Zero + Dtt1 d + Dtt2 d2 + Dtt_1overd/d The component of the TOF position of a
reflection, for Npr(n_pat)= 10, with d-spacing d for the region of epithermal neutrons (Dtt2 is not
used) is calculated using the formula:
TOFe = Zero + Dtt1 d
@Dtt2=Dtt1, Dtt2 – Reflexion positions parameters in T.O.F patterns
----------------------------------------
The TOF position of a reflection, for Npr(n_pat)= 9, with d-spacing d is calculated using the
formula: TOF = Zero + Dtt1 d + Dtt2 d2 + Dtt_1overd/d The component of the TOF position of a
reflection, for Npr(n_pat)= 10, with d-spacing d for the region of epithermal neutrons (Dtt2 is not
used) is calculated using the formula:
TOFe = Zero + Dtt1 d
@Dtt_1overd=Dtt_1overd – Reflexion positions parameters in T.O.F patterns
----------------------------------------
The TOF position of a reflection, for Npr(n_pat)= 9, with d-spacing d is calculated using the
formula: TOF = Zero + Dtt1 d + Dtt2 d2 + Dtt_1overd/d The component of the TOF position of a
reflection, for Npr(n_pat)= 10, with d-spacing d for the region of epithermal neutrons (Dtt2 is not
used) is calculated using the formula:
TOFe = Zero + Dtt1 d
@2ThetaBank=2ThetaBank – Angle of the detector bank in T.O.F patterns
----------------------------------------
Value of 2θ for the detector bank. Used for obtaining the wavelengths and for Lorentz factor
correction.
@MORE=More – Flag to read micro-absorption coefficients
----------------------------------------
If different from zero, and the scattering variable is 2 (see Uni), the following line LINE 15
(OPTIONAL) is read to define the micro-absorption coefficient.
@Nat=Nat- Number of atoms
----------------------------------------
The number of atoms in the asymmetric unit. The total number of atoms for all phases cannot be
greater than NATS.
@Dis=Dis- Number of distance constraints
----------------------------------------
The number of distance constraints.
@Ang=Ang - Number of angle constraints
----------------------------------------
The number of angle constraints.
@Jbt=Jbt –Structure factor model and refinement method for the phase
----------------------------------------
0 The phase is treated with the Rietveld Method, then refining a given structural model.
1 The phase is treated with the Rietveld Method, and it is considered pure magnetic. Only magnetic
atoms are required. In order to obtain the correct values of the magnetic moments the scale factor
and structural parameters must be constrained to have the same values (except a multiplying factor
defined by the user) that their crystallographic counterpart. See note on magnetic refinements. The
three extra parameters characterising the atomic magnetic moments correspond to components (in Bohr
magnetons) along the crystallographic axes. -1 As 1, but the three extra parameters characterising
the atomic magnetic moments correspond to the value of M (in Bohr magnetons), the spherical Φ angle
with the X axis and the spherical Θ angle with the Z axis. This mode works only if the Z axis is
perpendicular to the XY plane. (for monoclinic space groups the Laue Class 1 1 2/m is required).
2 Profile Matching mode with constant scale factor. -2 As 2, but instead of intensity, the modulus
of the structure factor is given in the CODFILn.hkl file.
3 Profile Matching mode with constant relative intensities for the current phase. The scale factor
can be refined. In this case, Irf(n_pat) must be equal to 2; see below. -3 As 3 but instead of
intensity, the modulus of the structure factor in absolute units (effective number of electrons for
X-rays/ units of 10-12 cm for neutrons) is given in the CODFILn.hkl file. This structure factor is
given for the non-centrosymmetric part of the primitive cell, so for a centrosymmetric space group
with a centred lattice, the structure factor to be read is:
Freduced = Fconventional/(Nlat⋅Icen)
where Nlat is the multiplicity of the conventional cell and Icen=1 for non-centrosymmetric space
groups and Icen=2 for centrosymmetric space groups.
4 The intensities of nuclear reflections are calculated from a routine handling Rigid body groups.
5 The intensities of magnetic reflections are calculated from a routine handling conical magnetic
structures in real space. ±6 The refinement of a crystal structure can be done in terms of symmetry
adapted modes. FullProf uses the output of the program AMPLIMODES from the Bilbao Crystallographic
Server or ISODISTORT. Positive value for structural and occupational modes and negative for
including magnetic modes. See comments from 29 August 2008 for Jbt=6 and 6 December 2016 for Jbt=-6.
±7 The refinement an incommensurate magnetic structure using the formalism of superspace. This
option fully replace Jbt=±15.
See comments from 30 May 2019
±10 The phase can contain nuclear and magnetic contributions. STFAC is called for reflections with
no propagation vector associated and CALMAG is called for satellite reflections. CALMAG is also
called for fundamental reflections if there is no propagation vector given but the number of
magnetic symmetry matrices (MagMat, see below) is greater than 0. The negative value indicates
spherical components for magnetic parameters. For this case, the atom parameters are input in a
slightly different format. ±15 The phase is treated as a commensurately modulated crystal structure.
All the input propagation vectors and also k=(0,0,0) are identified to be magnetic and/or structural
by the reading subroutine. All nuclear contributions at reflections without propagation vectors
(fundamental reflections of the basic structure) and all the reflections associated with a
modulation propagation vector (superstructure reflections), is calculated by MOD_STFAC. Magnetic
contributions are added, if necessary, call the subroutine CALMAG as in the case of Jbt=+10/-10. The
negative value indicates spherical components for magnetic parameters. This value of Jbt implies the
use of a specific format for atom parameters.
@Isy=Isy –Symmetry operators reading control code
----------------------------------------
0 The symmetry operators have been generated automatically from the space group symbol. ±1 The
symmetry operators are read below. In the case of a pure magnetic phase Isy must be always equal to
1 or 2.
2 The basis functions of the irreducible representations of the propagation vector group are read
instead of symmetry operators. At present, this works only for a pure magnetic phase. For Jbt=10
with magnetic contribution Isy could be 0, but a comment starting with "Mag" should be given after
the space group symbol. Note: For Profile Matching mode 2, Irf can be 0 in the first run. In that
case, a CODFILn.hkl file is generated and Irf is set to 2 in the new CODFIL.pcr file. The file is
updated at each run in the case of Jbt=2. Of course Isy must be 0.
@Str=Str – Size-strain reading control code
----------------------------------------
0 If a strain or/and size parameters are used, they are those corresponding to selected models.
1 The generalised formulation of strain parameters will be used for this phase. If Strain-Model≠0 a
quartic form in reciprocal space is used. -1 Options 1 and 2 simultaneously. The size parameters of
the quadratic form are read before the strain parameters.
2 The generalised formulation of size parameters will be used for this phase. Quadratic form in
reciprocal space. Only special options of strains with Strain-Model≠0 can be used together with this
size option.
3 The generalised formulation of strain and size parameters will be used for this phase.
@Furth=Furth- Number of user-defined paramters
----------------------------------------
The number of further parameters defined by the user to be used with user-supplied subroutines. The
default is the number of parameters defining the TLS for rigid body groups. It should be used only
when Jbt=4.
@ATZ=ATZ – Quantitative phase analysis
----------------------------------------
Coefficient to calculate the weight percentage of the phase.
ATZ = ZMW f2/t
Z: Number of formula units per cell, Mw= molecular weight f: Used to transform the site
multiplicities used on lines 11-41 to their true values. For a stoichiometric phase f=1 if these
multiplicities are calculated by dividing the Wyckoff multiplicity m of the site by the general
multiplicity M. Otherwise f=Occ.M/m, where Occ. is the occupation number given in LINE 25. t: Is the
Brindley coefficient that accounts for micro-absorption effects. It is required for quantitative
phase analysis only. When different phases have similar absorption (in most neutron uses), this
factor is nearly 1 (in such case ATZ=Z.MW.f2). The Brindley coefficient is directly read in one of
the following lines.
@Nvk=Nvk - Number of propagation vectors
----------------------------------------
The number of propagation vectors. If Nvk < 0 the vector -k is added to the list.
@More=More - Options
----------------------------------------
If different from 0, the next line with the following parameters Jvi Jdi Hel Sol Mom Ter N_Domains
is read.
@Jvi=Jvi – Optional outputs
----------------------------------------
1 A file suitable for SCHAKAL is generated.
2 A file suitable for STRUPLO is generated (The extension of the file is in both cases ".sch").
3 A FullProf Studio (.fst) file is generated.
5 Output of an additional microstructure file called codfil_strain_"n".str(siz) is generated. A
binary file (*.bin) is also written that can be directly read by the program GFourier. 3D map files
for visualising with VESTA codfil_(strain/size)_"n".pgrid are also created.
11 If Jbt=2, a file CODFILn.int with a list of overlapped peak clusters is output. Useful as input
file for working with integrated intensities in further processing using Irf=4 and/or Cry=1, 2, 3
(Least Squares, Montecarlo or Simulated Annealing optimisation).
12 Output of *.pow file for analysis with XLENS is created.
13 If Jbt=2, a file CODFILn.int with a list of overlapped peak clusters is output for superspace
groups. Useful as input file for working with integrated intensities in further processing using
Irf=4 and/or Cry=1, 2, 3 (Least Squares, Montecarlo or Simulated Annealing optimisation).
@Jdi=Jdi – Optional crystallographic output
----------------------------------------
1 Creates a file called CODFILn.atm with all atoms within a primitive unit cell for a magnetic
phase. The number n corresponds to the number of the current phase. If Jbt=10 only the list of
magnetic atoms is generated. -1 For a magnetic phase creates a file called CODFILn.atm with a format
suitable for further processing with the program MOMENT.
2 As 1, but for a crystal structure, all atoms inside the conventional cell are generated. If
Jbt=15, then the output is slightly different. It gives the coordinates of all the atoms calculated
from the average structure, displacement parameters, and symmetry relations in multiple cells
defined by the user, after all the atom parameters and before scale factors. The user has to provide
the rotational part transforming the average structure basis vectors into the multiple cell basis
and a translation part giving the shift of the origin of the multiple cells in the conventional cell
setting (see below, LINE 25b).
3 Distance and angle calculations will be performed for the current phase. Bond Valence calculations
may also be performed. The output is in the file CODFILn.dis. An additional file helping to create
strings for soft constraints is output. This file has a fixed name: "dconstrn.hlp".
4 Only Bond Valence calculations are output to the file CODFILn.dis for the current phase.
@Hel=Hel – Control code to constrain a magnetic structure to be helicoidal
----------------------------------------
0 No action
1 The real and imaginary components of the Fourier coefficient of a magnetic atom are constrained to
be orthogonal. The factor 1/2 is also included. This constraint may be unstable because it is
applied a posteriori.
@Sol=Sol - Additional hkl-dependent shifts reading code control
----------------------------------------
0 No action
1 Additional hkl-dependent shifts parameters are read.
@Mom=Mom - Unused
----------------------------------------
Unused at present.
@Ter=Ter - Unused
----------------------------------------
Unused at present.
@N_Domains=N_Domains - Number of twinning domains
-------------------------------------------------
A new option for treating twinned crystals has been introduced. For using it the variable N_Domains
appearing only when More=1 (in the line after the name of the phase) should be put equal to the
number of domains (number of twins). In such a case, instead of using a scale factor for each domain
(as it is the normal option) a single scale factor is used and the fraction of N_Domains-1 can be
refined. The fraction of the last domain is calculated with the restriction that Sum(fract)=1.0.
This option is to be used compulsory when a heterogeneous (multidetector) data collection has been
performed in a twinned crystal, and one wants to use all data simultaneously.
See comments from 21 April 2006
@Irf=Irf – Control the reflection generation or the use of a reflection file
----------------------------------------
0 The list of reflections for this phase is automatically generated from the space group symbol.
1 The list h, k, l, Mult is read from file CODFILn.hkl (where n is the ordinal number of the current
phase). -1 The satellite reflections are generated automatically from the given space group symbol.
2 The list h, k, l, Mult, Intensity (or Structure Factor if Jbt=-3) is read from file CODFILn.hkl.
3 The list h, k, l, Mult, Freal, Fimag is read from file CODFILn.hkl. In this case, the structure
factor read is added to that calculated from the supplied atoms. This is useful for simplifying the
calculation of structure factors for intercalated compounds (rigid host). ±4 A list of integrated
intensities is given as observations for the current phase (In the case of Cry≠0 this is mandatory).
The file CODFILn.hkl can also be named as HKLn.hkl, or CODFIL.int in the case Cry≠0.
@Jtyp=Jtyp – Job type for the current phase
----------------------------------------
Job type for the current phase. Allows the refinement of heterogeneous data (Same values as the
global variable Job in LINE 4n). For the moment, it is only useful for Irf=4.
@Nsp_Ref=Nsp_Ref - Number of special reflections
----------------------------------------
The program expect to read (in case of Nsp_Ref /= 0) a list Nspec_ref lines containing: hkl, nvk,
D-HG2, code, D-HL, code, Shift, code Where nvk is the number of the propagation vector (if
relevant), code is the refinement code for the parameter. At present, 50 reflections per phase and
per pattern is the maximum allowed. The list starts at the end of the profile parameters for a given
pattern. The meaning of the parameters is the following: The Gaussian FWHM2 for a special
reflections is calculated as: FWHM2 = FWHM2(resolution parameters) + D-HG2 (CW) Sigma2 =
Sigma2(resolution parameters) + D-HG2 (TOF) D-HG2 is treated as a free parameter. The Lorentzian
FWHM for a special reflections is calculated as: FWHM = FWHM(resolution parameters) + D-HL (CW)
Gamma = Gamma(resolution parameters) + D-HL (TOF) D-HL is treated as a free parameter. The position
of a special reflections is calculated as: 2θ(degrees) = 2θ(cell parameters,zero,etc.) + Shift (CW)
TOF(μs) = TOF(cell parameters,zero,dtt1,dtt2,etc.) + Shift (TOF) The Shift is treated as a free
parameter.

For some more info, see the comments from 5 March 2003
@Ph_Shift=Ph_Shift - Global shifts of reflections
----------------------------------------
A new option concerning global shifts of reflections has been included for Bragg-Brentano and
Debye-Scherrer geometry, for constant wavelength case, may be useful in some circumstances. Typical
examples are phases contributing to the diffraction pattern that is not in the optical centre of the
diffractometer, samples formed by several polycrystalline thin films, etc. A zero shift, systematic
cosine (SyCos, e.g. displacement) and systematic sine (SySin, e.g. transparency) shifts depending on
each individual phase and pattern can now be refined. If Ph_Shift=1, the program reads the
parameters Zero_ph, SyCos_ph, SySin_ph and their corresponding refinement codes appearing just after
the items concerned with the asymmetry parameters and before the items concerned with multi-axial
preferred orientation parameters (if used).

For some more info, see the comments from 7 April 2004
@Pr1=Pr1 Pr2 Pr3 - Preferred orientation direction
----------------------------------------
Preferred orientation direction in reciprocal space - H component.
@Pr2=Pr1 Pr2 Pr3 - Preferred orientation direction
----------------------------------------
Preferred orientation direction in reciprocal space - K component.
@Pr3=Pr1 Pr2 Pr3 - Preferred orientation direction
----------------------------------------
Preferred orientation direction in reciprocal space - L component.
@Brind.=Brind - Brindley coefficient
----------------------------------------
Brindley coefficient.
@Brind=Brind - Brindley coefficient
----------------------------------------
Brindley coefficient.
@Rmua=Rmua – Weight of integrated intensity data sets
----------------------------------------
Used when Irf=4. If Rmua=0.0 the program puts Rmua=1.0 internally. The value of this variable
corresponds to the global weight of the integrated intensity observations with respect to the global
profile. The contribution to the normal equations of the integrated intensity part is multiplied by
Rmua.
@Rmub=Rmub – Exclusion of low statistic reflections in integrated intensity data sets
----------------------------------------
If Irf=4, Rmub is a factor for excluding reflections: only the reflections verifying the constraint:
Gobs≥ Rmub ×σ(Gobs), are considered in the refinement. Gobs is the integrated intensity, structure
factor or structure factor squared of the current reflection. If Jvi=11 and Jbt=2 and Irf≠4 see note
for Rmuc.
@Rmuc=Rmuc – Chi2 dependent weighting of integrated intensity data sets
----------------------------------------
If Irf=4 and Rmuc>0.9 the weights are divided by the reduced χ2 of the precedent cycle (not tested!)
for integrated intensity refinements (Irf=4). If Jvi=11 and Jbt=2 and Irf≠4 see note below. Note: If
Jvi=11 and Jbt=2 the parameters Rmub and Rmuc are used to control whether two consecutive
reflections belongs to the same cluster. This is only for Irf when different from 4/-4. The rule is
the following: The reflections i and i+1 belong to the same cluster if
T(i+1)-T(i) < 0.5×(H(i)+H(i+1)) ×Rmub
or
T(i+1)-T(i) < 0.5×(H(i)+H(i+1)) and G(i+1) < Gsum×Rmuc G(i) is the integrated intensity, T(i) is the
Bragg position, H(i) is the FWHM of reflection i, Gsum is the cumulated integrated intensity of the
current cluster. If Rmub and Rmuc are given as zeroes, the program uses the values Rmub=1.0 and
Rmuc=0.2.
@Max_dst(dist)=Max_dst(dist) – Control of the number of distances outputed
---------------------------------------
Maximum distance between atoms to output in file CODFILn.dis.
@(angles)=Max_dst(angle) - Control of the number of angles outputed
----------------------------------------
Maximum distance between atoms to output angles in file CODFILn.dis. If ANG_MAX=0 no angle
calculations are performed.
@Bond-Valence=Bond-Valence-Sum – Flag for BVS calculations
----------------------------------------
If this character variable is equal to BVS, then Bond Valence calculations are performed, and the
results output to file CODFILn.dis. The LINE 21 is then read.
@N_cations=N_cations - Number of cations
----------------------------------------
The number of cations. Symbols on the next line. Symbols of the cations in uppercase and putting the
sign of the charge before the valence. Example for three cations:
CU+2 Y+3 BA+2
The chemical species are numbered sequentially, so: Cu2+ is the species number 1, Y3+ is the species
number 2 and Ba2+ is the species number 3. This numbering is important to identify the chemical
nature of the atoms in the asymmetric unit.
@N_anions=N_anions - Number of anions
---------------------------------------
The number of anions. Symbols on the line below cations. Symbols of the anions in uppercase and
putting the sign of the charge before the valence. Example for two anions:
O-2 CL-1
O2- is the species number 4, and Cl- is the species number 5.
@Tolerance(%)=Tolerance - Tolerance for the ionic radius in percentage
----------------------------------------
Tolerance for the ionic radius in percentage. Two atoms are considered bonded if their distance is
less then the sum of their respective ionic radius augmented by the value of TOLERANCE. The explicit
expression for considering two atoms as bonded is: Distance(Atom1, Atom2) ≤
(R(Atom1)+R(Atom2))×(1+0.01× TOLERANCE) If TOLERANCE=0 the program takes TOLERANCE=20.
@Nsym=Nsym - Number of crystallographic symmetry operators
----------------------------------------
The number of symmetry operators is given below.
@Cen=Cen – Centrosymmetry flag
----------------------------------------
1 Non centrosymmetric structure
2 Centrosymmetric structure
@Laue=Laue – Laue class
----------------------------------------
Integer corresponding to the following Laue classes:
1: -1
2: 2/m
3: mmm
4: 4/m
5: 4/mmm
6: -3R
7: -3m R
8: -3
9: -3m1
10: -31m
11: 6/m
12: 6/mmm
13: m3
14: m3m
This number is only used for checking the symmetry operators given by users. For a phase described
in a hexagonal basis, one should put Laue=6,7...12, even if the space group symbol used for
generating the reflections are of different symmetry.
@MagMat=MagMat - Number of magnetic rotation matrices
----------------------------------------
The number of magnetic rotation matrices for each symmetry operator.
@DepMat=DepMat - Number of atomic displacement rotation matrices
----------------------------------------
The number of atomic displacement rotation matrices for each symmetry operator. This item is given
only if Jbt=15.
@Ireps=Ireps - Number of irreducible representations
----------------------------------------
The number of irreducible representations. The representations themselves must not be given. The
user must provide the components of atomic basis functions (constant vectors) corresponding to the
irreducible representations of the propagation vector group. Given only if Isy=-2. If Ireps is given
a negative value, complex basis functions will be provided, that is, the real and imaginary
components of the atomic basis functions.
@N_Bas=N_Bas - Number of atomic basis functions- BSF
----------------------------------------
The number of atomic basis functions: constant vectors of three components referred to the
conventional unit cell. This number corresponds to the maximum number of free coefficients that can
be refined. At present N_Bas ≤ 9.
@Atom=Atom – Identification name
----------------------------------------
Identification of characters for atom or object.
@Typ=Typ - Link to scattering data
----------------------------------------
Link to scattering data of the atom: either NAM from LINE 12 or chemical symbol and valence to
access internal table (use only upper case letters). See notes given in LINE 12. Also, a series of
special form factors are available with refinable parameters. For using this option Typ should be
equal to one of the following words: SPHS, SPHE, SASH, ELLI, DISK, TORE (not available yet), FUD1,
FUD2, FUD3, and FUD4 are Dummy symbols that may be introduced for special form-factor refinements,
the code calculating the form factor must be included in the subroutine Form_Factor. In case of
special form-factor the content of the variable Atom must start with the chemical symbol to
normalise the scattering density. See the Mathematical section for details.
@Mag=Mag - Magnetic rotation matrix identificator
----------------------------------------
An ordinal number of the magnetic rotation matrices applied to the magnetic moment of the atom. To
be given only in the case of a magnetic phase.
@Vek=Vek - Propagation vector identificator
----------------------------------------
The number of the propagation vector to which the atom contributes. If Vek=0 the atom is used for
all the propagation vectors in the calculation of structure factor. If Vek<0 the atom contributes to
VK(abs(Vek)) and
to the vector VK(abs(Vek)+Nvk/2)
@Rx=Rx – Cartesian magnetic moments components
----------------------------------------
Components along the x crystallographic axis of the magnetic moments, in units of Bohr magnetons.
@Ry=Ry – Cartesian magnetic moments components
----------------------------------------
Components along the y crystallographic axis of the magnetic moments, in units of Bohr magnetons.
@Rz=Rz – Cartesian magnetic moments components
----------------------------------------
Components along the z crystallographic axis of the magnetic moments, in units of Bohr magnetons.
@Rm=Rm – Spherical magnetic moments components
----------------------------------------
The magnitude of the Fourier component of magnetic moment (see note on magnetic refinements). If the
magnetic phase is incommensurate or described in the crystallographic cell with the help of a
propagation vector, Rm) is actually the real part of the Fourier component of the magnetic moment of
the atom (Sk).
@Mom=Mom – Conical magnetic moments components
----------------------------------------
The magnitude of the Fourier component of the magnetic moment for conical magnetic structures (see
note on magnetic refinements).
@Rphi=Rphi – Spherical magnetic moments components
----------------------------------------
φ is spherical angles of vector M (see note on magnetic refinements). If the magnetic phase is
incommensurate or described in the crystallographic cell with the help of a propagation vector,
Rphi) is actually the real part of the Fourier component of the magnetic moment of the atom (Sk).
@Phic=Phic – Conical angle of magnetic moments
----------------------------------------
φc is spherical angles of vector M from the c-axis for conical magnetic structures (see note on
magnetic refinements).
@Rtheta=Rtheta – Spherical magnetic moments components
----------------------------------------
In the case Jbt=-1, these three parameters correspond to the spherical components of the magnetic
moment M, in the following order: (μ, φ, θ). μ: magnitude of the Fourier component of magnetic
moment, φ and θ are spherical angles of vector M (see note on magnetic refinements). If the magnetic
phase is incommensurate or described in the crystallographic cell with the help of a propagation
vector, these components (RX, RY, RZ or RM, Rphi, Rthet) are actually the real part of the Fourier
component of the magnetic moment of the atom (Sk).
@Ix=Ix – Imaginary Cartesian magnetic moment components
----------------------------------------
Imaginary components of the Fourier coefficient of the magnetic moment.
@Iy=Iy – Imaginary Cartesian magnetic moment components
----------------------------------------
Imaginary components of the Fourier coefficient of the magnetic moment.
@Iz=Iz – Imaginary Cartesian magnetic moment components
----------------------------------------
Imaginary components of the Fourier coefficient of the magnetic moment.
@Im=Im - Imaginary spherical magnetic moment components
----------------------------------------
Spherical components as for real components.
@Iphi=Iphi - Imaginary spherical magnetic moment components
----------------------------------------
Spherical components as for real components.
@Itheta=Ithet - Imaginary spherical magnetic moment components
----------------------------------------
Spherical components as for real components.
@C1=C1 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C2=C2 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C3=C3 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C4=C4 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C5=C5 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C6=C6 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C7=C7 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C8=C8 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@C9=C9 – Coefficient of the basis functions
----------------------------------------
Coefficient of the linear combinations of basis functions.
@MagPh=MagPh - Magnetic phase
----------------------------------------
The magnetic phase of the atom in units of 2π. The units of IX, IY, IZ and Im are in Bohr magnetons.
The angles Iphi, Ithet are in degrees, the vector corresponding to the Fourier component of the
magnetic moments is defined as (see Mathematical section):
Sk=1/2 (Rk+i Ik) exp(-2π i MagPh)
The components of the real, Rk, and imaginary, Ik, parts are given with respect to a basis of unit
vectors along the crystallographic unit cell. If Hel=1, the third component IZ is calculated by the
program in order to have an imaginary vector orthogonal to the real vector (Rk⋅Ik=0). If Jbt<0, then
the φ-angle of the imaginary part is calculated by the program for keeping the orthogonal
constraint.
@Phase=Phase - Magnetic phase
----------------------------------------
The magnetic phase of the atom in units of 2π.
Sk=1/2 (Rk+i Ik) exp(-2π i Phase)
The components of the real, Rk, and imaginary, Ik, parts are given with respect to a basis of unit
vectors along the crystallographic unit cell.
@X=X - Fractional atomic coordinates or Lorentzian isotropic strain
----------------------------------------
Fractional atomic coordinates.
or
Lorentzian isotropic strain parameter for Npr=7.
@Y=Y - Fractional atomic coordinates or Lorentzian isotropic size
----------------------------------------
Fractional atomic coordinates.
or
Lorentzian isotropic size parameter for Npr=7.
@Z=Z - Fractional atomic coordinates or Formula Units
----------------------------------------
Fractional atomic coordinates.
or
Number of formula units if provided after phase title ex. Z=4 (case sensitive).
@Biso=Biso- Isotropic displacement (temperature) parameter
----------------------------------------
Isotropic displacement (temperature) parameter in Å2.
@beta11=beta11 – Anisotropic temperature factors
----------------------------------------
Anisotropic displacement (temperature) parameters (βij) are all refinable for X-ray or nuclear
neutron scattering, if Jbt=0. For Jbt=±1 only the diagonal elements beta11, beta22, beta33 of the
anisotropic temperature factors tensor are refinable.
@beta22=beta22 – Anisotropic temperature factors
----------------------------------------
Anisotropic displacement (temperature) parameters (βij) are all refinable for X-ray or nuclear
neutron scattering, if Jbt=0. For Jbt=±1 only the diagonal elements beta11, beta22, beta33 of the
anisotropic temperature factors tensor are refinable.
@beta33=beta33 – Anisotropic temperature factors
----------------------------------------
Anisotropic displacement (temperature) parameters (βij) are all refinable for X-ray or nuclear
neutron scattering, if Jbt=0. For Jbt=±1 only the diagonal elements beta11, beta22, beta33 of the
anisotropic temperature factors tensor are refinable.
@beta12=beta12 – Anisotropic temperature factors
----------------------------------------
Anisotropic displacement (temperature) parameters (βij) are all refinable for X-ray or nuclear
neutron scattering, if Jbt=0. For Jbt=±1 only the diagonal elements beta11, beta22, beta33 of the
anisotropic temperature factors tensor are refinable.
@beta13=beta13 – Anisotropic temperature factors
----------------------------------------
Anisotropic displacement (temperature) parameters (βij) are all refinable for X-ray or nuclear
neutron scattering, if Jbt=0. For Jbt=±1 only the diagonal elements beta11, beta22, beta33 of the
anisotropic temperature factors tensor are refinable.
@beta23=beta23 – Anisotropic temperature factors
----------------------------------------
Anisotropic displacement (temperature) parameters (βij) are all refinable for X-ray or nuclear
neutron scattering, if Jbt=0. For Jbt=±1 only the diagonal elements beta11, beta22, beta33 of the
anisotropic temperature factors tensor are refinable.
@Occ=Occ - Occupation number
----------------------------------------
Occupation number, i.e. chemical occupancy × site multiplicity (can be normalised to the
multiplicity of the general position of the group).
@In=In, Fin – Subset of symmetry operator
----------------------------------------
The ordinal number of first and last symmetry operators applied to the atom, apart from the
identity, which must always be the first one. Useful to describe pseudo-symmetries. This option is
normally used when the user supplies their own list of symmetry operators (Isy=1). Be careful with
the multiplicity of reflections! It is suggested that the user supplies also their list of
reflections. If In=Fin=0 all the symmetry operators are applied. Only used for crystallographic
structures.
@Fin=In, Fin – Subset of symmetry operator
----------------------------------------
The ordinal number of first and last symmetry operators applied to the atom, apart from the
identity, which must always be the first one. Useful to describe pseudo-symmetries. This option is
normally used when the user supplies their own list of symmetry operators (Isy=1). Be careful with
the multiplicity of reflections! It is suggested that the user supplies also their list of
reflections. If In=Fin=0 all the symmetry operators are applied. Only used for crystallographic
structures.
@N_t=N_t – Atom type
----------------------------------------
0 Isotropic atom. No anisotropic temperature factors are given.
1 Magnetic atom. Magnetic moment components in cartesian coordinates are read below. Used when
Jbt=±10, ±15. -1 Magnetic atom. Magnetic moment components in spherical coordinates are read below.
Used when Jbt=±10, ±15.
2 Anisotropic atom. The anisotropic temperature factors should be given below.
3 Anisotropic and magnetic atom. Magnetic moment components in cartesian coordinates and the
anisotropic temperature factors should be given below. Used when Jbt=±10, ±15. -3 Anisotropic and
magnetic atom. Magnetic moment components in spherical coordinates and the anisotropic temperature
factors should be given below. Used when Jbt=±10, ±15.
4 The form factor of this atom is calculated using a special subroutine and refinable parameters
should be given below (under test!).
@N_type=N_t – Atom type
----------------------------------------
0 Isotropic atom. No anisotropic temperature factors are given.
1 Magnetic atom. Magnetic moment components in cartesian coordinates are read below. Used when
Jbt=±10, ±15. -1 Magnetic atom. Magnetic moment components in spherical coordinates are read below.
Used when Jbt=±10, ±15.
2 Anisotropic atom. The anisotropic temperature factors should be given below.
3 Anisotropic and magnetic atom. Magnetic moment components in cartesian coordinates and the
anisotropic temperature factors should be given below. Used when Jbt=±10, ±15. -3 Anisotropic and
magnetic atom. Magnetic moment components in spherical coordinates and the anisotropic temperature
factors should be given below. Used when Jbt=±10, ±15.
4 The form factor of this atom is calculated using a special subroutine and refinable parameters
should be given below (under test!).
@Spc=Spc - Number of the chemical specie
----------------------------------------
The number of the chemical species. Used for Bond Valence calculations, see LINE 21 for details.
@Scale=Scale – Scale factor
----------------------------------------
Scale factor.
@Extinc=Extinc - Extinction parameter for powders
----------------------------------------
Extinction parameter for powders.
@Bov=Bov - Overall isotropic displacement
----------------------------------------
Overall isotropic displacement (temperature) factor in Å2.
@Str1=Str1, Str2, Str3 - Strain parameters
----------------------------------------
Strain parameters are defined through the subroutine STRAIN (see Microstructure in FullProf
section). If Str=1 a set these values to 0.0. Anisotropic Gaussian contribution of micro-strain. It
is calculated in subroutine STRAIN as a function of Strain-Model and/or Str. If Str=1 and
Strain-Model ≠ 0 then the notation of P. Stephens is used. DST depends on STR1, STR2,...parameters
and hkl. See the Mathematical section for details.
@Str2=Str1, Str2, Str3 - Strain parameters
----------------------------------------
Strain parameters are defined through the subroutine STRAIN (see Microstructure in FullProf
section). If Str=1 a set these values to 0.0. Anisotropic Gaussian contribution of micro-strain. It
is calculated in subroutine STRAIN as a function of Strain-Model and/or Str. If Str=1 and
Strain-Model ≠ 0 then the notation of P. Stephens is used. DST depends on STR1, STR2,...parameters
and hkl. See the Mathematical section for details.
@Str3=Str1, Str2, Str3 - Strain parameters
----------------------------------------
Strain parameters are defined through the subroutine STRAIN (see Microstructure in FullProf
section). If Str=1 a set these values to 0.0. Anisotropic Gaussian contribution of micro-strain. It
is calculated in subroutine STRAIN as a function of Strain-Model and/or Str. If Str=1 and
Strain-Model ≠ 0 then the notation of P. Stephens is used. DST depends on STR1, STR2,...parameters
and hkl. See the Mathematical section for details.
@Strain-Model=Strain-Model - Strain model selector
----------------------------------------
Integer to select a particular model for strains in subroutine STRAIN. This variable depends on the
pattern, but to be consistent, it should normally be the same for all patterns to which the current
phase is contributing. If Str=-1, 2, 3. Generalised size model. Add parameters SZ1, SZ2, SZ3, SZ4,
SZ5, SZ6.
7 and Str=0. Axial vector Microstrain. Add vector St1, St2, St3 >8 and Str=0. Other microstrain
models. 5 additional strain parameters STR4, STR5, STR6, STR7, STR8.
1 Laue class: -1
S_400, S_040, S_004, S_220, S_202
S_022, S_211, S_121, S_112, S_301
S_301, S_130, S_103, S_013, S_031
2 Laue class: 1 2/m 1
S_400, S_040, S_004, S_220, S_202
S_022, S_121, S_301, S_103
-2 Laue class: 1 1 2/m
S_400, S_040, S_004, S_220, S_202
S_022, S_112, S_310, S_130
3 Laue class: mmm
S_400, S_040, S_004, S_220, S_202, S_022
4, 5 Laue class: 4/m, 4/mmm
S_400, S_004, S_220, S_202
6, 7 Laue class: -3 R, -3m R
S_400, S_004, S_112, S_211
8, 9, 10, 11, 12 Laue class: -3, -3m1, -31m, 6/m, 6/mmm
S_400, S_004, S_112
13, 14 Laue class: m3, m3m
S_400, S_220
@Strain-Mode=Strain-Model - Strain model selector
----------------------------------------
Integer to select a particular model for strains in subroutine STRAIN. This variable depends on the
pattern, but to be consistent it should normally be the same for all patterns to which the current
phase is contributing. If Str=-1, 2, 3. Generalised size model. Add parameters SZ1, SZ2, SZ3, SZ4,
SZ5, SZ6.
7 and Str=0. Axial vector Microstrain. Add vector St1, St2, St3 >8 and Str=0. Other microstrain
models. 5 additional strain parameters STR4, STR5, STR6, STR7, STR8.
1 Laue class: -1
S_400, S_040, S_004, S_220, S_202
S_022, S_211, S_121, S_112, S_301
S_301, S_130, S_103, S_013, S_031
2 Laue class: 1 2/m 1
S_400, S_040, S_004, S_220, S_202
S_022, S_121, S_301, S_103
-2 Laue class: 1 1 2/m
S_400, S_040, S_004, S_220, S_202
S_022, S_112, S_310, S_130
3 Laue class: mmm
S_400, S_040, S_004, S_220, S_202, S_022
4, 5 Laue class: 4/m, 4/mmm
S_400, S_004, S_220, S_202
6, 7 Laue class: -3 R, -3m R
S_400, S_004, S_112, S_211
8, 9, 10, 11, 12 Laue class: -3, -3m1, -31m, 6/m, 6/mmm
S_400, S_004, S_112
13, 14 Laue class: m3, m3m
S_400, S_220
@Size-Model=Size-Model - Size model selector
----------------------------------------
Integer to select a particular model for LorSiz in subroutine SIZEF. ±1 Platelet (1) or needle (-1)
shaped crystallites. Add vector Sz1, Sz2, Sz3 <-1 User-defined selective (hkl) size broadening due
to defects. Add Abs(Size-Model) of (n1.h + n2.k + n3.l=n n4 +/- n5) Size-par Code
15 Laue class: 2/m
Y00, Y22+, Y22-, Y20, Y44+, Y44-
Y42+, Y42-, Y40
16 Laue class: -3 m H
Y00, Y20, Y40, Y43-, Y60, Y63-
Y66+
17 Laue class: m3, m3m. For m3m K62=0.
K00, K41, K61, K62, K81
18 Laue class: mmm
Y00, Y20, Y22+, Y40, Y42+, Y44+
19 Laue class: 6/m, 6/mmm. For 6/mmm Y66-=0.
Y00, Y20, Y40, Y60, Y66+, Y66-
20 Laue class: -3 H
Y00, Y20, Y40, Y43-, Y43+
21 Laue class: 4/m, 4/mmm. For 4/mmm Y44- and Y64-=0.
Y00, Y20, Y40, Y44+, Y44-, Y60
Y64+, Y64-
22 Laue class: -1
Y00, Y20, Y21+, Y21-, Y22+, Y22-
@Shape1=Shape1 - Profile shape parameter
----------------------------------------
Profile shape parameter E.g.: η0 for Npr=4, 5 but not for Npr=7, in which case it is not used. m0
for Npr=6
@U=U - Half-width parameters
----------------------------------------
Half-width parameters (normally characterising the instrumental resolution function). When IRF is
provided, it relies on isotropic micro-strain broadening.
@V=V - Half-width parameters
----------------------------------------
Half-width parameters (normally characterising the instrumental resolution function).
@W=W - Half-width parameters
----------------------------------------
Half-width parameters (normally characterising the instrumental resolution function).
@UL=UL - Left Half-width parameters
----------------------------------------
Left Half-width parameters for split pseudo-Voigt profile Npr=11.
@VL=VL - Left Half-width parameters
----------------------------------------
Left Half-width parameters for split pseudo-Voigt profile Npr=11.
@WL=WL - Left Half-width parameters
----------------------------------------
Left Half-width parameters for split pseudo-Voigt profile Npr=11.
@XL=UXL - Left Half-width parameters
----------------------------------------
Left Half-width parameters for split pseudo-Voigt profile Npr=11.
@Ur=Ur - Right Half-width and shape parameters
----------------------------------------
FWHM and shape parameters for the right part of the split pseudo-Voigt function. This function is
similar to Npr=5 but the left (x<0) and right (x>0) parts of the profile have different U, V, W, η0
and X parameters. Additional shape parameters are also read.
@Vr=Vr - Right Half-width and shape parameters
----------------------------------------
FWHM and shape parameters for the right part of the split pseudo-Voigt function. This function is
similar to Npr=5 but the left (x<0) and right (x>0) parts of the profile have different U, V, W, η0
and X parameters. Additional shape parameters are also read.
@Wr=Wr - Right Half-width and shape parameters
----------------------------------------
FWHM and shape parameters for the right part of the split pseudo-Voigt function. This function is
similar to Npr=5 but the left (x<0) and right (x>0) parts of the profile have different U, V, W, η0
and X parameters. Additional shape parameters are also read.
@Eta0r=Eta0r - Right Half-width and shape parameters
----------------------------------------
FWHM and shape parameters for the right part of the split pseudo-Voigt function. This function is
similar to Npr=5 but the left (x<0) and right (x>0) parts of the profile have different U, V, W, η0
and X parameters. Additional shape parameters are also read.
@Xr=Xr - Right Half-width and shape parameters
----------------------------------------
FWHM and shape parameters for the right part of the split pseudo-Voigt function. This function is
similar to Npr=5 but the left (x<0) and right (x>0) parts of the profile have different U, V, W, η0
and X parameters. Additional shape parameters are also read.
@GauSiz=GauSiz - Isotropic size parameter of Gaussian character
----------------------------------------
Isotropic size parameter of Gaussian character.
@LorSiz=LorSiz - Anisotropic Lorentzian contribution of particle size
----------------------------------------
Anisotropic Lorentzian contribution of particle size. The function F is calculated in subroutine
SIZEF and depend on parameter LorSiz and hkl. Different F-functions are selected by Size-Model.
@Sig-2=Sig-2 – Variance of the gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by:
σ2 =(Sig2+GSIZ)d4 +(Sig1+DST)d2 +Sig0
where d is the d-spacing in angstroms. Units: Sig-2 (μs/Å2)2; Sig-1 (μs/Å2); Sig-0 (μs2)
@Sig-1=Sig-1 – Variance of the gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by:
σ2 =(Sig2+GSIZ)d4 +(Sig1+DST)d2 +Sig0
where d is the d-spacing in angstroms. Units: Sig-2 (μs/Å2)2; Sig-1 (μs/Å2); Sig-0 (μs2)
@Sig-0=Sig-0 – Variance of the gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by:
σ2 =(Sig2+GSIZ)d4 + (Sig1+DST)d2 + Sig0
where d is the d-spacing in angstroms. Units: Sig-2 (μs/Å2)2; Sig-1 (μs/Å2); Sig-0 (μs2)
@Sigma-2=Sigma-2 – Variance of the gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by: σ2
=(Sigma-2+Iso-GSize)d4 +(Sigma-1+Iso-GStrain)d2 + Sigma-0 + Sigma-Q/d2 where d is the d-spacing in
angstroms.
Units: Sigma-2 (μs/Å2)2; Sigma-1 (μs/Å2)
Sigma-0 (μs2); Sigma-Q (μs*Å2)
@Sigma-1=Sigma-1 – Variance of the gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by: σ2
=(Sigma-2+Iso-GSize)d4 +(Sigma-1+Iso-GStrain)d2 + Sigma-0 + Sigma-Q/d2 where d is the d-spacing in
angstroms.
Units: Sigma-2 (μs/Å2)2; Sigma-1 (μs/Å2)
Sigma-0 (μs2); Sigma-Q (μs*Å2)
@Sigma-0=Sigma-0 – Variance of the gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by: σ2
=(Sigma-2+Iso-GSize)d4 +(Sigma-1+Iso-GStrain)d2 + Sigma-0 + Sigma-Q/d2 where d is the d-spacing in
angstroms.
Units: Sigma-2 (μs/Å2)2; Sigma-1 (μs/Å2)
Sigma-0 (μs2); Sigma-Q (μs*Å2)
@Sigma-Q=Sigma-Q – Variance of the Gaussian component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by: σ2
=(Sigma-2+Iso-GSize)d4 +(Sigma-1+Iso-GStrain)d2 + Sigma-0 + Sigma-Q/d2 where d is the d-spacing in
angstroms.
Units: Sigma-2 (μs/Å2)2; Sigma-1 (μs/Å2)
Sigma-0 (μs2); Sigma-Q (μs*Å2)
@Iso-GStrain=Iso-GStrain – Gaussian strain component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by: σ2
=(Sigma-2+Iso-GSize)d4 +(Sigma-1+Iso-GStrain)d2 + Sigma-0 + Sigma-Q/d2 where d is the d-spacing in
angstroms.
Units: Sigma-2 (μs/Å2)2; Sigma-1 (μs/Å2)
Sigma-0 (μs2); Sigma-Q (μs*Å2)
@Iso-GSize=Iso-GSize – Gaussian size component of the TOF peak profile
----------------------------------------
The variance of the Gaussian component of the peak shape in TOF neutrons is given by: σ2
=(Sigma-2+Iso-GSize)d4 +(Sigma-1+Iso-GStrain)d2 + Sigma-0 + Sigma-Q/d2 where d is the d-spacing in
angstroms.
Units: Sigma-2 (μs/Å2)2; Sigma-1 (μs/Å2)
Sigma-0 (μs2); Sigma-Q (μs*Å2)
@Sc1=Sc1 - Scale Factor
----------------------------------------
Escale factor for the first domain or the first detector
@Sc2=Sc2 - Scale Factor
----------------------------------------
Escale factor for the second domain or the second detector
@Sc3=Sc3 - Scale Factor
----------------------------------------
Escale factor for the third domain or the third detector
@Sc4=Sc4 - Scale Factor
----------------------------------------
Escale factor for the fourth domain or the fourth detector
@Sc5=Sc5 - Scale Factor
----------------------------------------
Escale factor for the fifth domain or the fifth detector
@Sc6=Sc6 - Scale Factor
----------------------------------------
Escale factor for the sixth domain or the sixth detector
@Sc7=Sc7 - Scale Factor
----------------------------------------
Escale factor for the seventh domain or the seventh detector
@Xt=Xt - Unused
----------------------------------------
Not used at present.
@Yt=Yt - Unused
----------------------------------------
Not used at present.
@Z1=Z1 - Gaussian isotropic size
----------------------------------------
GSIZ: Gaussian isotropic size component (μs/Å2)2, this parameter cannot be refined simultaneously
with Sig-2.
@Z0=Z0 - Unused
----------------------------------------
Not used at present.
@Gam-2=Gam-2 - FWHM parameters of the Lorentzian component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by:
γ =(Gam2+DSIZ)d2 + (Gam1+LStr)d + Gam0
where d is the d-spacing in angstroms. Units: Gam-2 (μs/Å2); Gam-1 (μs/Å); Gam-0 (μs)
@Gam-1=Gam-1 - FWHM parameters of the Lorentzian component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by:
γ =(Gam2+DSIZ)d2 + (Gam1+LStr)d + Gam0
where d is the d-spacing in angstroms. Units: Gam-2 (μs/Å2); Gam-1 (μs/Å); Gam-0 (μs)
@Gam-0=Gam-0 - FWHM parameters of the Lorentzian component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by:
γ =(Gam2+DSIZ)d2 + (Gam1+LStr)d + Gam0
where d is the d-spacing in angstroms. Units: Gam-2 (μs/Å2); Gam-1 (μs/Å); Gam-0 (μs)
@Gamma-2=Gamma-2 - FWHM parameters of the Lorentzian component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by: γ
=(Gamma-2+Iso-LorSize)d2 + (Gamma-1+Iso-LorStrain)d + Gamma-0 where d is the d-spacing in angstroms.
Units: Gamma-2 (μs/Å2); Gamma-1 (μs/Å); Gamma-0 (μs)
@Gamma-1=Gam-1 - FWHM parameters of the Lorentzian component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by: γ
=(Gamma-2+Iso-LorSize)d2 + (Gamma-1+Iso-LorStrain)d + Gamma-0 where d is the d-spacing in angstroms.
Units: Gamma-2 (μs/Å2); Gamma-1 (μs/Å); Gamma-0 (μs)
@Gamma-0=Gamma-0 - FWHM parameters of the Lorentzian component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by: γ
=(Gamma-2+Iso-LorSize)d2 + (Gamma-1+Iso-LorStrain)d + Gamma-0 where d is the d-spacing in angstroms.
Units: Gamma-2 (μs/Å2); Gamma-1 (μs/Å); Gamma-0 (μs)
@Iso-LorStrain=Iso-LorStrain – Lorantzian strain component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by: γ
=(Gamma-2+Iso-LorSize)d2 + (Gamma-1+Iso-LorStrain)d + Gamma-0 where d is the d-spacing in angstroms.
Units: Gamma-2 (μs/Å2); Gamma-1 (μs/Å); Gamma-0 (μs)
@Iso-LorSize=Iso-LorSize – Lorentzian size component of the TOF peak profile
----------------------------------------
The FWHM of the Lorentzian component of the peak shape in TOF neutrons is given by: γ
=(Gamma-2+Iso-LorSize)d2 + (Gamma-1+Iso-LorStrain)d + Gamma-0 where d is the d-spacing in angstroms.
Units: Gamma-2 (μs/Å2); Gamma-1 (μs/Å); Gamma-0 (μs)
@Ani-LSize=Ani-LSize - Anisotropic size model
----------------------------------------
The single parameter Ani-LSize is a Lorentzian contribution to broadening, and its meaning depends
on the value of Size-Model. For some more info, see the comments from 7 March 2022
@LStr=LStr - Lorentzian isotropic strain
----------------------------------------
Lorentzian isotropic strain.
@LSiz=LSiz - Lorentzian isotropic size
----------------------------------------
Lorentzian isotropic size. DSIZ=F(Lsiz), F depends on Lsiz (and eventually on more size parameters)
through the selected size model.
@a=a – Cell parameter
----------------------------------------
Cell parameters in Å. If all diffraction patterns are well calibrated, the cell constants should be
the same for all patterns, and therefore, the cell parameters should be constrained to be the same
for all patterns.
@b=b – Cell parameter
----------------------------------------
Cell parameters in Å. If all diffraction patterns are well calibrated, the cell constants should be
the same for all patterns, and therefore, the cell parameters should be constrained to be the same
for all patterns.
@c=c – Cell parameter
----------------------------------------
Cell parameters in Å. If all diffraction patterns are well calibrated, the cell constants should be
the same for all patterns, and therefore, the cell parameters should be constrained to be the same
for all patterns.
@alpha=alpha – Cell parameter
----------------------------------------
Cell angle in degrees. If all diffraction patterns are well calibrated, the cell constants should be
the same for all patterns, and therefore, the cell parameters should be constrained to be the same
for all patterns.
@beta=beta – Cell parameter
----------------------------------------
Cell angle in degrees. If all diffraction patterns are well calibrated, the cell constants should be
the same for all patterns, and therefore, the cell parameters should be constrained to be the same
for all patterns.
@gamma=gamma – Cell parameter
----------------------------------------
Cell angle in degrees. If all diffraction patterns are well calibrated, the cell constants should be
the same for all patterns, and therefore, the cell parameters should be constrained to be the same
for all patterns. In the hexagonal system, the last codeword for gamma must be the same as for a and
b.
@Pref1=Pref1 - Preferred orientation parameters
----------------------------------------
Preferred orientation parameter (see Mathematical section) When Nor = 0, Pref1 = 0 means no
preferred orientation When Nor = 1, Pref1 = 1 means no preferred orientation
@Pref2=Pref2 - Preferred orientation parameters
----------------------------------------
Preferred orientation parameter, a fraction of the sample which is not textured. (see Mathematical
section)
@Asy1=Asy1 - Asymmetry parameters
----------------------------------------
Asymmetry parameters applied to angles below AsymLim.
@Asy2=Asy2 - Asymmetry parameters
----------------------------------------
Asymmetry parameters applied to angles below AsymLim.
@Asy3=Asy3 - Asymmetry parameters
----------------------------------------
Asymmetry parameters applied to angles below AsymLim.
@Asy4=Asy4 - Asymmetry parameters
----------------------------------------
Asymmetry parameters applied to angles below AsymLim.
@S_L=S_L
----------------------------------------
Asymmetry parameters corresponding to the L. Finger formulation of the axial divergence.
@D_L=D_L
----------------------------------------
Asymmetry parameters corresponding to the L. Finger formulation of the axial divergence.
@alph0=Alph0 - Exponential decay parameters for TOF patterns
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing.
For Npr=9
Fast decay: α = α0 + α1/d
Slow decay: β = β0 + β1/d4
For Npr=10, the parameters ALPH0, BETA0, ALPHA1, BETA1 correspond to the epithermal component of the
neutron spectrum. In this case, the TOF peak positions and decay parameters versus d-pacing are
calculated using the following expressions:
TOFe = Zero + Dtt1 d
TOFt = Zerot + Dtt1t d – Dtt2t d-1
ncross = 0.5 erfc(Width (x-cross-d-1))
TOF = ncross TOFe + (1-ncross) TOFt
Where erfc is the complementary error function.
@alph1=Alph1 - Exponential decay parameters for TOF patterns
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing.
For Npr=9
Fast decay: α = α0 + α1/d
Slow decay: β = β0 + β1/d4
For Npr=10, the parameters ALPH0, BETA0, ALPHA1, BETA1 correspond to the epithermal component of the
neutron spectrum. In this case, the TOF peak positions and decay parameters versus d-pacing are
calculated using the following expressions:
TOFe = Zero + Dtt1 d
TOFt = Zerot + Dtt1t d – Dtt2t d-1
ncross = 0.5 erfc(Width (x-cross-d-1))
TOF = ncross TOFe + (1-ncross) TOFt
Where erfc is the complementary error function.
@alphQ=AlphQ - Exponential decay parameters for TOF patterns
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing.
For Npr=9
Fast decay: α = α0 + α1/d + αQ/Sqrt(d)
Slow decay: β = β0 + β1/d4 + βQ/d2
For Npr=10, the parameters ALPH0, BETA0, ALPHA1, BETA1 correspond to the epithermal component of the
neutron spectrum. In this case, the TOF peak positions and decay parameters versus d-pacing are
calculated using the following expressions:
TOFe = Zero + Dtt1 d
TOFt = Zerot + Dtt1t d – Dtt2t d-1
ncross = 0.5 erfc(Width (x-cross-d-1))
TOF = ncross TOFe + (1-ncross) TOFt
Where erfc is the complementary error function.
@beta0=Beta0 - Exponential decay parameters for TOF patterns
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing.
For Npr=9
Fast decay: α = α0 + α1/d
Slow decay: β = β0 + β1/d4
For Npr=10, the parameters ALPH0, BETA0, ALPHA1, BETA1 correspond to the epithermal component of the
neutron spectrum. In this case, the TOF peak positions and decay parameters versus d-pacing are
calculated using the following expressions:
TOFe = Zero + Dtt1 d
TOFt = Zerot + Dtt1t d – Dtt2t d-1
ncross = 0.5 erfc(Width (x-cross-d-1))
TOF = ncross TOFe + (1-ncross) TOFt
Where erfc is the complementary error function.
@beta1=Beta1 - Exponential decay parameters for TOF patterns
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing.
For Npr=9
Fast decay: α = α0 + α1/d
Slow decay: β = β0 + β1/d4
For Npr=10, the parameters ALPH0, BETA0, ALPHA1, BETA1 correspond to the epithermal component of the
neutron spectrum. In this case, the TOF peak positions and decay parameters versus d-pacing are
calculated using the following expressions:
TOFe = Zero + Dtt1 d
TOFt = Zerot + Dtt1t d – Dtt2t d-1
ncross = 0.5 erfc(Width (x-cross-d-1))
TOF = ncross TOFe + (1-ncross) TOFt
Where erfc is the complementary error function.
@betaQ=BetaQ - Exponential decay parameters for TOF patterns
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing.
For Npr=9
Fast decay: α = α0 + α1/d + αQ/Sqrt(d)
Slow decay: β = β0 + β1/d4 + βQ/d2
For Npr=10, the parameters ALPH0, BETA0, ALPHA1, BETA1 correspond to the epithermal component of the
neutron spectrum. In this case, the TOF peak positions and decay parameters versus d-pacing are
calculated using the following expressions:
TOFe = Zero + Dtt1 d
TOFt = Zerot + Dtt1t d – Dtt2t d-1
ncross = 0.5 erfc(Width (x-cross-d-1))
TOF = ncross TOFe + (1-ncross) TOFt
Where erfc is the complementary error function.
@alph0t=Alph0T
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing for the thermal
component of the neutron spectrum. Only given for Npr=10. See LINE 30 for the expressions used to
calculate the final α and β decay parameters.
@alph1t=Alph1T
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing for the thermal
component of the neutron spectrum. Only given for Npr=10. See LINE 30 for the expressions used to
calculate the final α and β decay parameters.
@beta0t=Beta0T
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing for the thermal
component of the neutron spectrum. Only given for Npr=10. See LINE 30 for the expressions used to
calculate the final α and β decay parameters.
@beta1t=Beta1T
----------------------------------------
Parameters defining the variation of the exponential decay function with d-spacing for the thermal
component of the neutron spectrum. Only given for Npr=10. See LINE 30 for the expressions used to
calculate the final α and β decay parameters.