Chapter 12 Multiple Data Sets

An example of analysing multiple data sets using the list command analagous to 12.2.3 is in the tutorial here

The quantitative analysis example on WO3 in 12.3 Parametric refinement is covered in the tutorial here.

The temperature calibration example on ZrP2O7 in 12.3.2 is covered in the tutorial here.

Chapter 12.1 Simulation

The INP file needed to simulate a series of patterns is:

' Create a series of 10 simulated patterns with increasing Lorentzian strain broadening
num_runs 10
iters 0
' Save INP file as an OUT 
out_file = Concat(String(INP_File), ".out"); 
system_after_save_OUT { copy INP_File##.out INP_File##_##Run_Number##.out }
 
yobs_eqn !aac##Run_Number##.xy = X;    min 12    max 120     del .01
' Save each simulated powder pattern in the XY file format
   Out_X_Ycalc( D8_Mo_LaB6_capillary-simulated_##Run_Number##.xy )
   bkg  67.72 -85.24 64.89 -44.30 31.82 -21.40 12.48 -6.41 2.38 -0.58 -0.41
   LP_Factor( 20.5)
   Zero_Error(, 0.0)
   Rs 217.5
   Simple_Axial_Model( 9.5)
   lam
      ymin_on_ymax  1e-005
      la  1 lo  0.7093 lh  0.2695
   str 
      phase_name "LaB6 series simulated"
      TCHZ_Peak_Type(, 0.0106885,, -0.0011298,, 0.0005207,, 0,, 0.041852,, 0)
      lor_fwhm = 0.1 Run_Number Tan(Th);
      space_group Pm-3m
      scale  0.0002823909984
      Cubic( 4.154782417)
      site La num_posns  1 x =0;: 0.0  y =0;   : 0.0 z =0;   : 0.0 occ La+3  1 beq  0.39
      site B  num_posns  6 x  0.19986  y =1/2; : 0.5 z =1/2; : 0.5 occ B     1 beq  0.24   

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