LaB6 Rietveld Fits with Topas

.inp 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.

Note: This file is currently outdated. A more recent and corrected file is currently being investigated, however this should give you a reasonable starting place for refinements.

Using data file: 11bm_3706_2thcorrected

---

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 "11BM_LaB6_660a.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( , 3.9)

	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")