'--------------------------------------------------------------
'Input File for simple Rietveld Refinement
'Use save/set current button then run with F6 in topas
'Replace $ and # symbols with text/numbers as needed
'--------------------------------------------------------------
r_wp 18.5758927 r_exp 16.0194775 r_p 13.5708736 r_wp_dash 34.0815518 r_p_dash 34.0067815 r_exp_dash 29.3912471 weighted_Durbin_Watson 1.70363062
gof 1.15958168
'--------------------------------------------------------------
'General information about refinement here
'Remove comments as required
'--------------------------------------------------------------
iters 100000
chi2_convergence_criteria 0.001
do_errors
'--------------------------------------------------------------
'Information on datafile etc here
'Check that default weighting is appropriate for your data
'--------------------------------------------------------------
xdd LaB6-NIST660C-1p5h_10-150_004soller_0p5degfixeddiv_1degpAS_5degsAS_onSiwafer-spinner_05-10-21.xy
x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
bkg @ 31.5588936`_0.112268338 -20.673479`_0.20794825 15.3015907`_0.192569092 -7.85713981`_0.186064899 5.11257704`_0.17525378 -2.60032024`_0.171767519
0.809724543`_0.161208578 -0.334375884`_0.157902955 0.0977244207`_0.143036174 0.259620136`_0.139359654 -0.257335485`_0.113444123 0.19507547`_0.109226329
'Panalytical X'Pert Diffractometer - ICL
LP_Factor(!th2_monochromator, 27.26)
lam
ymin_on_ymax 0.0001
la 1 lo @ 1.5407609`_4.40949217e-006 lh @ 0.15906`_0.01303 lg @ 0.61540`_0.01771 ' wavelength la: fraction, lo: wavelength centre, lh: Lorentz broadening, lg: Gauss Broadening. Refined values since monochromator alignment will affect.
Radius(240,240) ' primary and secondary radius of the diffractometer circle
Divergence( , 0.5) ' Horizontal divergence of the beam in degrees in the equitorial plane
Slit_Width(@, 0.17123`_0.00330) ' Aperture of the receiving slit in the equitorial plane in mm. (adds a hat function to the peakshape, refined)
Full_Axial_Model(10, 10, 10, @ 7.09582`_0.42994, 2.3) ' Tube filament length in mm, Sample length in axial direction in [mm], Length of the detector (= receiving) slit in [mm], length of the primary soller slit in degrees (refined, should be close to actual), length of the secondary soller slit in degrees.
lpsd_th2_angular_range_degrees 2.122 ' detector angular coverage
lpsd_equitorial_divergence_degrees 0.5 'the equitorial divergence in degrees of the primary beam
' lpsd_equitorial_sample_length_mm 10 ' is the lengths of the sample in the equitorial plane. nb this is variable a constant slit width setup.
' Mechanical parameters
' Zero_Error(zero,-0.13948_0.00029) ' a refined zero error for the sample
Specimen_Displacement(hei, 0.28422`_0.00058) 'a height adjustment for the sample. Either refine zero or height. not both.
'--------------------------------------------------------------
'Information on structure
'Type in phase/space group/cell etc
'Comment in/out sections as needed
'--------------------------------------------------------------
prm_with_error !NIST660C 4.156826_0.00008
str
a =NIST660C;: 4.156826`_0.000080
b =NIST660C;: 4.156826`_0.000080
c =NIST660C;: 4.156826`_0.000080
al 90.
be 90.
ga 90.
volume 71.827`_0.004
space_group Pm-3m
site La1 x 0 y 0 z 0 occ La 1. beq @ 1.24471`_0.02083
site B1 x @ 0.20176`_0.00157 y 0.5 z 0.5 occ B 1. beq @ 1.06527`_0.14919
scale @ 0.000546222287`_3.075e-006
r_bragg 3.33093316
Phase_Density_g_on_cm3( 4.71094`_0.00027)
CS_L(927.6) ' the reported average crystalite length in nm of NIST660C particles
' CS_G(@, 876.45221_1.80674)
' Strain_L(@, 0.00098_0.00003)
' Strain_G(@, 0.01084_0.00003)
C_matrix_normalized
{
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
bkg26411136 1: 100 -45 80 -37 64 -29 49 -21 36 -14 24 -5 2 -2 -1 -14 8 2 -0 10 1 2
bkg26410624 2: -45 100 -47 80 -37 63 -28 49 -21 36 -13 24 2 -2 -1 -5 1 2 4 8 1 2
bkg26408576 3: 80 -47 100 -46 78 -36 60 -26 44 -17 29 -8 1 -0 -1 0 -1 -0 2 3 0 3
bkg26408832 4: -37 80 -46 100 -45 77 -35 59 -25 43 -16 27 1 -1 -1 -6 3 1 -1 3 1 3
bkg26409088 5: 64 -37 78 -45 100 -44 75 -33 54 -22 34 -10 0 -1 -1 -1 -1 2 2 3 -0 4
bkg26409344 6: -29 63 -36 77 -44 100 -43 74 -32 52 -20 32 1 0 -0 -2 1 -1 -0 2 2 3
bkg26410112 7: 49 -28 60 -35 75 -43 100 -42 70 -29 44 -13 -0 -1 -1 -1 0 1 1 1 0 4
bkg36820368 8: -21 49 -26 59 -33 74 -42 100 -41 69 -27 41 1 0 -0 0 -1 -1 1 1 3 1
bkg36819088 9: 36 -21 44 -25 54 -32 70 -41 100 -39 60 -18 -0 -0 -0 1 -1 -0 0 -0 0 -0
bkg36820624 10: -14 36 -17 43 -22 52 -29 69 -39 100 -35 57 0 -1 -1 0 -1 0 1 2 2 -2
bkg36822416 11: 24 -13 29 -16 34 -20 44 -27 60 -35 100 -26 0 0 -0 1 -1 -1 0 1 -2 -2
bkg36820880 12: -5 24 -8 27 -10 32 -13 41 -18 57 -26 100 1 -1 -1 -4 2 2 1 4 -0 -0
m6165a6ef_18 13: 2 2 1 1 0 1 -0 1 -0 0 0 1 100 42 19 -3 -33 -45 1 5 0 -0
hei 14: -2 -2 -0 -1 -1 0 -1 0 -0 -1 0 -1 42 100 69 16 -19 -69 -2 -6 1 -1
lo32132208_ 15: -1 -1 -1 -1 -1 -0 -1 -0 -0 -1 -0 -1 19 69 100 5 -10 -27 -2 -3 0 -0
lh28323456_ 16: -14 -5 0 -6 -1 -2 -1 0 1 0 1 -4 -3 16 5 100 -75 -24 5 -27 -1 -3
lg28322544_ 17: 8 1 -1 3 -1 1 0 -1 -1 -1 -1 2 -33 -19 -10 -75 100 22 -5 13 0 3
prim_soll28565232_ 18: 2 2 -0 1 2 -1 1 -1 -0 0 -1 2 -45 -69 -27 -24 22 100 2 8 -1 1
scale19573952_ 19: -0 4 2 -1 2 -0 1 1 0 1 0 1 1 -2 -2 5 -5 2 100 65 1 2
beq26238912_ 20: 10 8 3 3 3 2 1 1 -0 2 1 4 5 -6 -3 -27 13 8 65 100 2 -9
x26884504_ 21: 1 1 0 1 -0 2 0 3 0 2 -2 -0 0 1 0 -1 0 -1 1 2 100 1
beq26236032_ 22: 2 2 3 3 4 3 4 1 -0 -2 -2 -0 -0 -1 -0 -3 3 1 2 -9 1 100
}