'-------------------------------------------------------------- '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 9.732 r_exp 9.587 r_p 7.297 r_wp_dash 12.991 r_p_dash 11.911 r_exp_dash 12.797 weighted_Durbin_Watson 0.948 gof 1.015 '-------------------------------------------------------------- '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 3581-mac-001.xye x_calculation_step = Yobs_dx_at(Xo); convolution_step 1 bkg @ 52.7664286` -27.0649635` 20.4221379` -13.5617836` 10.5336889` -8.92873128` 7.00272952` -3.42099395` 0.367107343` 1.2968097` -2.39833921` 3.10586742` -2.33099959` 1.82609722` -1.33396059` 1.84762105` -1.86134288` 1.37662442` -0.468980945` 0.230100679` lam ymin_on_ymax 0.0001 la 1.0 lo 0.826517 lh 0.0001 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, 6.00586`) start_X 10 finish_X 148 ' Mechanical parameters ' CS_L(@, 2433.49811_10.90951) ' CS_G(@, 876.45221_1.80674) LVol_FWHM_CS_G_L( 1, 613.18391`, 0.89, 654.22041`,@, 877.66435`,@, 2603.62708`) ' Strain_L(@, 0.00098_0.00003) ' Strain_G(@, 0.01084_0.00003) e0_from_Strain( 0.00291`,@, 0.01085`,@, 0.00145`) Absorption(abs, 208.66946`) hkl_Is phase_name LaB6(660a) lebail 1 Cubic(a 4.15692`) space_group "Pm-3m"