'-------------------------------------------------------------- 'Input File for simple Rietveld Refinement 'Use save/set current button then run with F6 in topas 'Replace $ and # symbols with text/numbers as needed '-------------------------------------------------------------- r_wp 6.295 r_exp 3.588 r_p 4.338 r_wp_dash 8.523 r_p_dash 6.570 r_exp_dash 4.857 weighted_Durbin_Watson 0.699 gof 1.755 '-------------------------------------------------------------- 'General information about refinement here 'Remove comments as required '-------------------------------------------------------------- iters 100000 chi2_convergence_criteria 0.001 'do_errors '-------------------------------------------------------------- 'Information on datafile etc here 'Check that default weighting is appropriate for your data '-------------------------------------------------------------- ' Replace the MAC data file in the next line xdd 378533-mac-001.xye ' x_calculation_step = Yobs_dx_at(Xo); convolution_step 1 bkg @ 191.465833` -149.924546` 37.1331437` -16.6341501` 25.7653793` -24.6632246` 14.4219023` 0.152418305` -6.07940064` 14.8900084` -15.8061731` 11.1881342` -12.5682457` 15.5841992` -8.8462582` 0.866869807` 4.21730933` -1.08265642` -0.320382049` lam ymin_on_ymax 0.0001 la 1.0 lo 0.825771 lh 0.0001 LP_Factor( 90) 'change the LP correction or lh value if required Zero_Error(zero,-0.00190`) start_X 10 finish_X 120 hkl_Is TCHZ_Peak_Type(pku, 0.00014`,pkv, -0.00006`,pkw, 0.00006`,pkz,-0.00000`,pky, 0.01461`,pkxz, 0.00169`) Simple_Axial_Model(axial, 1.97183`) phase_name Si_640c Cubic(@ 5.43120`) space_group "Fd-3m"