chapter_12_-_multiple_data_sets
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
chapter_12_-_multiple_data_sets.txt · Last modified: 2024/07/03 09:09 by johnsoevans