Difference between revisions of "LaB6 Rietveld Fits with Topas"
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====. | ====.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 | ''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Note: This file is currently outdated.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'' | |||
---- | ---- | ||
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continue_after_convergence | continue_after_convergence | ||
'do_errors | 'do_errors | ||
xdd " | 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 | 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` | ||
| Line 15: | Line 19: | ||
LP_Factor( 90) | LP_Factor( 90) | ||
start_X 5 | |||
'finish_X 57 | |||
prm absorb 350.51768` | |||
prm absorb 350.51768` | |||
AB(, absorb) | AB(, absorb) | ||
Rp 50000 | Rp 50000 | ||
| Line 26: | Line 31: | ||
la 1 lo 0.413850 | la 1 lo 0.413850 | ||
x_calculation_step 0.0001 | x_calculation_step 0.0001 | ||
Simple_Axial_Model( , | Simple_Axial_Model( , 3.9) | ||
str | str | ||
phase_name "LaB6" | phase_name "LaB6" | ||
space_group "Pm-3m" | space_group "Pm-3m" | ||
Strain_L(@, 0.00301`) | |||
CS_L(@, 930.05707`) | |||
Strain_G(@, 0.01811`) | |||
CS_G(@, 651.64835`) | |||
scale @ 0.000585284223` | scale @ 0.000585284223` | ||
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Note: This file is currently outdated.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")
