Difference between revisions of "LaB6 Rietveld Fits with Topas"
From Ug11bm
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====.imp TOPAS input file for 11-BM reference LaB6 data==== | ====.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'' | ''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Note: This file is currently outdated.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'' | Using data file: ''11bm_3706_2thcorrected'' | ||
| Line 30: | Line 32: | ||
x_calculation_step 0.0001 | x_calculation_step 0.0001 | ||
Simple_Axial_Model( , | Simple_Axial_Model( , 3.9) | ||
str | str | ||
Revision as of 17:10, 6 January 2017
.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
Note: This file is currently outdated.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")
