'-------------------------------------------------------------- '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 9.902 r_exp 9.588 r_p 7.434 r_wp_dash 13.213 r_p_dash 12.105 r_exp_dash 12.793 weighted_Durbin_Watson 0.916 gof 1.033 '-------------------------------------------------------------- '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 rge MAC data file in the next line xdd 3581-mac-001.xye x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 53.2914647` -28.0275915` 21.5321783` -14.6129958` 11.7391713` -10.0915254` 8.36423807` -4.73923597` 1.91438275` -0.235959742` -0.529926448` 1.33974472` lam ymin_on_ymax 0.0001 la 1.0 lo 0.826517 lh 0.001 LP_Factor( 90) 'change the LP correction or lh value if required Zero_Error(zero, 0.00401`) ' I11 instrumental pararameters Rp 48000 Rs 430 Slit_Width(0.015) Simple_Axial_Model(axial, 6.00617`) start_X 10 finish_X 148 Absorption(abs, 208.61416`) ' Mechanical parameters CS_L(@, 2593.49571`) CS_G(@, 878.81821`) Strain_L(@, 0.00131`) Strain_G(@, 0.01087`) hkl_Is phase_name LaB6(660a) Cubic(@ 4.15692`) space_group "Pm-3m"