Job –Select the simulation or refinement mode and the type of the radiation
 = 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.)





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.
    This options works, at present, only for constant wavelength type of data. The profile is
    assumed to be a Voigt function (Npr=7). 12 parameters or a table determine the
    resolution function. Ui ,Vi ,Wi , Xi ,Yi , Zi (i=1,2 for λ1 and λ2)
    The different types of functions are:
    $\mathbf{\text{Res = 1 }}{H}_G^2=\mathit{\text{(Ui tanθ +Vi ) tanθ +W_i}}$
$H_L=\mathrm{Xi\; tan\theta \; +}\frac{Y_i}{\cos \theta }+Z_{\mathrm{i<br>}}$

   $\mathbf{\text{Res = 2 }}{H}_G^2=\mathit{\text{(Ui tanθ +Vi ) tanθ +W_i}}$
                                               H_L = (X_i 2θ +Y_i )2θ + Z

   $\mathbf{\text{Res = 2 }}{H}_G^2=\mathit{\text{(U<small>_i</small>2θ +V_i ) 2θ +W<em>_i</em>}}$
                                               H_L = (Xi 2θ +Yi )2θ + Zi

     Res =4                         List of values 2θ , H_G (2θ ) , H_L (2θ )
                                        (a linear interpolation is applied for intermediate 2θ)




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)>4
                 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
=-5          Chebychev polynomials, up to 24 coefficients



Iwg- Refinement weighting scheme
=0 Standard least squares refinement
=1 Maximum likelihood refinement  For low counting statistics
=2 Unit weights




Ilo – Lorentz and polarization 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)
=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 (see below). This must be used for synchrotron data
    given in a (X, Y, Sigma) format (Ins=10).



Cry – Single crystal job and refinement algorythm 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
     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 large number of parameters.
=3 The Simulated Annealing optimisation method is chosen. A selected number
      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.




Uni - Scattering variable unit
=0 2θ in degrees
=1 T.O.F. in micro-seconds
=2 Energy in keV.




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
  deviations are read instead of directly the corrections.
  The format of this file is described in this appendix.




Dum – Control of the divergence for specific jobs, ex: profile matching
=1 If equal to 1 and some of the phases are treated with Profile Matching modes, the
     criterion of convergence when shifts are lower than a fraction of standard deviations is
     not applied.
=2 If equal to 2, the program is stopped in case of local divergence: chi2(icycle+1)>
     chi2(icycle)
=3 If equal to 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 hkl's. 
     If ABS(Job(n_pat))>1 (pattern calculation mode, see below) and Dum is different of
     zero a file CODFIL.sim is generated