Difference between revisions of "LaB6 Rietveld Fits with Topas"

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====.imp TOPAS input file for 11-BM reference LaB6 data====
====.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, this example kindly provided by Dr. Saul Lapidus at Argonne National Laboratory''  
''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Note: This file is currently outdated.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''
----
----


<code>
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
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   
iters 2000   
continue_after_convergence                                                             
continue_after_convergence                                                             
'do_errors
'do_errors
xdd "11BM_LaB6_660a.xye"
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
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`
bkg @  35.7029728`  79.417906` -63.0224972`  18.3447759` -4.82891559` -0.156282465` -0.576188286` -0.534739089`
One_on_X(@ , 1495.31176`)       
One_on_X(@ , 1495.31176`)       
Zero_Error(@, 0.00146`)
Zero_Error(@, 0.00146`)
LP_Factor( 90)                                                 
LP_Factor( 90)                                                 
                                                              
                                                              
start_X 5
start_X 5
'finish_X 57
'finish_X 57
prm absorb  350.51768`  
AB(, absorb)                                                           
        prm absorb  350.51768`  
Rp 50000
AB(, absorb)                                                           
Rs 1000                                                                 
Rp 50000
                                     
Rs 1000                                                                 
lam
                                     
ymin_on_ymax  0.0005
lam
la  1 lo  0.413850   
ymin_on_ymax  0.0005
x_calculation_step 0.0001
la  1 lo  0.413850   
 
x_calculation_step 0.0001
Simple_Axial_Model( , 3.9)
Simple_Axial_Model( , 2)
 
str                                         
'DLT3-25 Fit                         
phase_name "LaB6"           
str                                         
space_group "Pm-3m"
phase_name "LaB6"           
Strain_L(@, 0.00301`)                                 
space_group "Pm-3m"
CS_L(@, 930.05707`)                           
Strain_G(@, 0.01811`)                 
        '
CS_G(@, 651.64835`)                                       
Strain_L(@, 0.00301`)                                 
CS_L(@, 930.05707`)                           
scale @  0.000585284223`
Strain_G(@, 0.01811`)                 
cell_volume  71.83174`
CS_G(@, 651.64835`)                                       
 
prm cell_a  4.15692`
scale @  0.000585284223`
Cubic(=cell_a;)
cell_volume  71.83174`
 
site La1 x 0 y 0 z 0 occ La 1 beq @  0.3984`
prm cell_a  4.15692`
site B1 x  @  0.19776` y 0.5 z 0.5 occ B 1 beq @  0.2829`
Cubic(=cell_a;)
 
 
Out_CIF_STR("LaB6_TOPAS.cif")
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")

Latest revision as of 19:29, 6 January 2017

.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")