LaB6 Rietveld Fits with Topas

.imp TOPAS input file for 11-BM reference LaB6 data

Note: this is only one example of a TOPAS profile fit using the Simple_Axial_Model; your data may be best fit by an alternative profile. For details consult the .inp file and other TOPAS resources, this example kindly provided by Dr. Saul Lapidus at Argonne National Laboratory

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r_exp  4.301 r_exp_dash  4.559 r_wp  7.038 r_wp_dash  7.459 r_p  5.818 r_p_dash  6.604 weighted_Durbin_Watson  0.587 gof  1.636
iters 2000   
continue_after_convergence                                                             
'do_errors
xdd "LaB6_660a_SRM_11bm_3706_2thcorrected.xye"
	r_exp  4.301 r_exp_dash  4.559 r_wp  7.038 r_wp_dash  7.459 r_p  5.818 r_p_dash  6.604 weighted_Durbin_Watson  0.587 gof   1.636
	bkg @   35.7029728`  79.417906` -63.0224972`  18.3447759` -4.82891559` -0.156282465` -0.576188286` -0.534739089`
	One_on_X(@ , 1495.31176`)       
	Zero_Error(@, 0.00146`)
	LP_Factor( 90)                                                 
                                                           
		start_X 5
		'finish_X 57
	prm absorb  350.51768`	 
	AB(, absorb)                                                           
	Rp 50000
	Rs 1000                                                                
                                      
	lam
		ymin_on_ymax  0.0005
		la  1 lo   0.413850  
	x_calculation_step 0.0001

	
	
	Simple_Axial_Model( , 2)

'DLT3-25 Fit                          
	str                                        
		phase_name "LaB6"           
		space_group "Pm-3m"
		
		         '
						Strain_L(@, 0.00301`)                                 
						CS_L(@, 930.05707`)                           
						Strain_G(@, 0.01811`)                
						CS_G(@, 651.64835`)                                      

		scale @  0.000585284223`
		cell_volume  71.83174`

prm cell_a  4.15692`
Cubic(=cell_a;)

site La1 x 0 y 0 z 0 occ La 1 beq @  0.3984`
site B1 x  @  0.19776` y 0.5 z 0.5 occ B 1 beq @  0.2829`
 
Out_CIF_STR("LaB6_TOPAS.cif")