Two-phase fit: YAlO₃ and Al₂O₃, SPODI¶
The same staged fit as the Python tutorial, on the command line. The command line fits whatever the project marks free with () after a value, so each stage marks its parameters in the project's files with a text editor and runs edi fit, which writes the fitted values back into the project for the next stage.
Get the project¶
edi download-data pd-neut-cwl_yalo3-al2o3-spodi
python -m edi download-data pd-neut-cwl_yalo3-al2o3-spodi
Start with nothing free¶
The project marks what its finished fit frees. Remove every (), so the stages below free one group at a time.
In experiments/spodi.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset 0
_peak.broad_gauss_u 0.04
_peak.broad_gauss_v -0.05
_peak.broad_gauss_w 0.1
_peak.mixing_eta_0 0.1
_peak.asym_beba_a0 0
_peak.asym_beba_b0 0
_peak.asym_beba_a1 0
_peak.asym_beba_b1 0
1 4.05 2100
2 4.777 2100The same for every other row (25 more).
In structures/Al2O3.edi, remove the () from every value; they now read:
_cell.length_a 4.76
_cell.length_c 12.97
Al1 Al 0 0 0.33 c 12 1 0.5 Biso
O1 O 0.35 0 0.25 e 18 1 0.5 BisoIn structures/YAlO3.edi, remove the () from every value; they now read:
_cell.length_a 5.17
_cell.length_b 5.33
_cell.length_c 7.36
Y Y 0.01 0.55 0.25 c 4 1 0.5 Biso
Al Al 0 0 0 a 4 1 0.5 BisoThe same for every other row (2 more).
Cells, scales and 2θ zero¶
Both phases' cells and scales, and the zero shift, put the peaks of both phases in place.
In experiments/spodi.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0()
YAlO3 30() 0.9922535236803708()
Al2O3 0.2() 0.007746476319629156()In structures/Al2O3.edi, add () after the values the stage frees:
_cell.length_a 4.76()
_cell.length_c 12.97()In structures/YAlO3.edi, add () after the values the stage frees:
_cell.length_a 5.17()
_cell.length_b 5.33()
_cell.length_c 7.36()edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
python -m edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
edi fit: project pd-neut-cwl_yalo3-al2o3-spodi, 2959 pts fitted / 2959 loaded, 8 free
iter time (s) Rwp (%) reduced χ² change
18.59 201.52
1 0.037 13.43 105.14 47.8% ↓
2 0.060 13.38 104.44 0.7% ↓
3 0.079 13.38 104.43
4 0.096 13.38 104.43
5 0.114 13.38 104.42
6 0.149 13.38 104.42
done · converged · 6 iters · reduced χ² 104.42 · Rwp 13.38 % · 0.17 s
refined parameters (8 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0000 0.0025 0.0012
scale experiment.linked_structures[Al2O3].scale 0.2 0.214 0.018 7.1% ↑
scale experiment.linked_structures[YAlO3].scale 30 31.72 0.12 5.7% ↑
a, Å structures[Al2O3].cell.length_a 4.7600 4.7561 0.0011 0.1% ↓
c, Å structures[Al2O3].cell.length_c 12.9700 12.9829 0.0052 0.1% ↑
a, Å structures[YAlO3].cell.length_a 5.1700 5.173549 0.000093 0.1% ↑
b, Å structures[YAlO3].cell.length_b 5.3300 5.327681 0.000092
c, Å structures[YAlO3].cell.length_c 7.3600 7.36230 0.00013
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Background¶
In experiments/spodi.edi, add () after the values the stage frees:
1 4.05 2100()
2 4.777 2100()The same for every other row (23 more).
edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
python -m edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
edi fit: project pd-neut-cwl_yalo3-al2o3-spodi, 2959 pts fitted / 2959 loaded, 33 free
iter time (s) Rwp (%) reduced χ² change
13.38 105.32
1 0.171 11.96 84.08 20.2% ↓
2 0.243 11.96 84.08
3 0.285 11.96 84.07
4 0.303 11.96 84.07
5 0.329 11.96 84.06
6 0.349 11.96 84.06
7 0.376 11.96 84.06
8 0.394 11.96 84.06
9 0.419 11.96 84.06
10 0.549 11.96 84.06
done · converged · 10 iters · reduced χ² 84.06 · Rwp 11.96 % · 0.57 s
refined parameters (33 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 2.10e3 2.135e3 0.058e3 1.7% ↑
intensity experiment.background[11].intensity 2.10e3 2.103e3 0.049e3 0.1% ↑
intensity experiment.background[12].intensity 2.10e3 1.956e3 0.047e3 6.9% ↓
intensity experiment.background[13].intensity 2.10e3 2.274e3 0.050e3 8.3% ↑
intensity experiment.background[14].intensity 2.10e3 2.086e3 0.054e3 0.7% ↓
intensity experiment.background[15].intensity 2.10e3 2.452e3 0.062e3 16.8% ↑
intensity experiment.background[16].intensity 2.10e3 2.038e3 0.077e3 2.9% ↓
intensity experiment.background[17].intensity 2.10e3 2.090e3 0.074e3 0.5% ↓
intensity experiment.background[18].intensity 2.10e3 2.170e3 0.063e3 3.4% ↑
intensity experiment.background[19].intensity 2.10e3 2.161e3 0.060e3 2.9% ↑
intensity experiment.background[1].intensity 2.10e3 1.330e3 0.160e3 36.6% ↓
intensity experiment.background[20].intensity 2.10e3 3.058e3 0.070e3 45.6% ↑
intensity experiment.background[21].intensity 2.10e3 2.431e3 0.062e3 15.7% ↑
intensity experiment.background[22].intensity 2.10e3 2.772e3 0.070e3 32.0% ↑
intensity experiment.background[23].intensity 2.10e3 2.621e3 0.084e3 24.8% ↑
intensity experiment.background[24].intensity 2.10e3 2.980e3 0.110e3 42.0% ↑
intensity experiment.background[25].intensity 2.10e3 2.810e3 0.130e3 33.7% ↑
intensity experiment.background[2].intensity 2.10e3 1.823e3 0.098e3 13.2% ↓
intensity experiment.background[3].intensity 2.10e3 2.431e3 0.064e3 15.8% ↑
intensity experiment.background[4].intensity 2.10e3 2.108e3 0.053e3 0.4% ↑
intensity experiment.background[5].intensity 2.10e3 2.031e3 0.053e3 3.3% ↓
intensity experiment.background[6].intensity 2.10e3 2.100e3 0.048e3
intensity experiment.background[7].intensity 2.10e3 2.091e3 0.051e3 0.4% ↓
intensity experiment.background[8].intensity 2.10e3 2.111e3 0.054e3 0.5% ↑
intensity experiment.background[9].intensity 2.10e3 1.944e3 0.056e3 7.4% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0025 0.0027 0.0011 8.5% ↑
scale experiment.linked_structures[Al2O3].scale 0.214 0.192 0.017 10.3% ↓
scale experiment.linked_structures[YAlO3].scale 31.72 31.06 0.12 2.1% ↓
a, Å structures[Al2O3].cell.length_a 4.7561 4.7555 0.0011
c, Å structures[Al2O3].cell.length_c 12.9829 12.9857 0.0053
a, Å structures[YAlO3].cell.length_a 5.1735 5.173536 0.000085
b, Å structures[YAlO3].cell.length_b 5.3277 5.327720 0.000085
c, Å structures[YAlO3].cell.length_c 7.3623 7.36231 0.00012
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Peak widths¶
The Gaussian widths and the mixing η₀.
In experiments/spodi.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.04()
_peak.broad_gauss_v -0.05()
_peak.broad_gauss_w 0.1()
_peak.mixing_eta_0 0.1()edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
python -m edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
edi fit: project pd-neut-cwl_yalo3-al2o3-spodi, 2959 pts fitted / 2959 loaded, 37 free
iter time (s) Rwp (%) reduced χ² change
11.96 84.18
1 0.148 11.47 77.42 8.0% ↓
2 0.169 11.46 77.33 0.1% ↓
3 0.188 11.46 77.33
4 0.335 11.46 77.33
done · converged · 4 iters · reduced χ² 77.33 · Rwp 11.46 % · 0.37 s
refined parameters (37 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 2.13e3 2.061e3 0.058e3 3.5% ↓
intensity experiment.background[11].intensity 2.10e3 2.044e3 0.047e3 2.8% ↓
intensity experiment.background[12].intensity 1.96e3 1.860e3 0.049e3 4.9% ↓
intensity experiment.background[13].intensity 2.27e3 2.210e3 0.050e3 2.8% ↓
intensity experiment.background[14].intensity 2.09e3 1.991e3 0.055e3 4.6% ↓
intensity experiment.background[15].intensity 2.45e3 2.402e3 0.061e3 2.0% ↓
intensity experiment.background[16].intensity 2.04e3 1.992e3 0.076e3 2.3% ↓
intensity experiment.background[17].intensity 2.09e3 2.076e3 0.071e3 0.7% ↓
intensity experiment.background[18].intensity 2.17e3 2.154e3 0.061e3 0.7% ↓
intensity experiment.background[19].intensity 2.16e3 2.144e3 0.059e3 0.8% ↓
intensity experiment.background[1].intensity 1.33e3 1.330e3 0.150e3 0.1% ↑
intensity experiment.background[20].intensity 3.06e3 3.039e3 0.072e3 0.6% ↓
intensity experiment.background[21].intensity 2.43e3 2.420e3 0.061e3 0.5% ↓
intensity experiment.background[22].intensity 2.77e3 2.819e3 0.069e3 1.7% ↑
intensity experiment.background[23].intensity 2.62e3 2.641e3 0.081e3 0.8% ↑
intensity experiment.background[24].intensity 2.98e3 3.040e3 0.100e3 2.0% ↑
intensity experiment.background[25].intensity 2.81e3 2.850e3 0.130e3 1.5% ↑
intensity experiment.background[2].intensity 1.82e3 1.823e3 0.094e3
intensity experiment.background[3].intensity 2.43e3 2.432e3 0.061e3
intensity experiment.background[4].intensity 2.11e3 2.108e3 0.051e3
intensity experiment.background[5].intensity 2.03e3 2.032e3 0.051e3 0.1% ↑
intensity experiment.background[6].intensity 2.10e3 2.096e3 0.046e3 0.2% ↓
intensity experiment.background[7].intensity 2.09e3 2.087e3 0.049e3 0.2% ↓
intensity experiment.background[8].intensity 2.11e3 2.014e3 0.054e3 4.6% ↓
intensity experiment.background[9].intensity 1.94e3 1.746e3 0.063e3 10.2% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0027 0.0032 0.0011 20.3% ↑
scale experiment.linked_structures[Al2O3].scale 0.192 0.206 0.017 7.5% ↑
scale experiment.linked_structures[YAlO3].scale 31.06 31.51 0.16 1.4% ↑
U, deg² experiment.peak.broad_gauss_u 0.04 0.0280 0.0019 30.0% ↓
V, deg² experiment.peak.broad_gauss_v -0.05 -0.0403 0.0049 19.4% ↑
W, deg² experiment.peak.broad_gauss_w 0.1 0.1079 0.0025 7.9% ↑
Eta0 experiment.peak.mixing_eta_0 0.1 0.132 0.014 32.1% ↑
a, Å structures[Al2O3].cell.length_a 4.7555 4.75584 0.00096
c, Å structures[Al2O3].cell.length_c 12.9857 12.9859 0.0045
a, Å structures[YAlO3].cell.length_a 5.1735 5.173562 0.000078
b, Å structures[YAlO3].cell.length_b 5.3277 5.327772 0.000078
c, Å structures[YAlO3].cell.length_c 7.3623 7.36239 0.00011
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Asymmetry¶
The four Bérar-Baldinozzi asymmetry terms.
In experiments/spodi.edi, add () after the values the stage frees:
_peak.asym_beba_a0 0()
_peak.asym_beba_b0 0()
_peak.asym_beba_a1 0()
_peak.asym_beba_b1 0()edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
python -m edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
edi fit: project pd-neut-cwl_yalo3-al2o3-spodi, 2959 pts fitted / 2959 loaded, 41 free
iter time (s) Rwp (%) reduced χ² change
11.46 77.44
1 0.154 11.30 75.33 2.7% ↓
2 0.177 11.28 75.05 0.4% ↓
3 0.202 11.28 74.99 0.1% ↓
4 0.223 11.28 74.99
5 0.375 11.28 74.99
done · converged · 5 iters · reduced χ² 74.99 · Rwp 11.28 % · 0.40 s
refined parameters (41 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 2.06e3 2.064e3 0.057e3 0.2% ↑
intensity experiment.background[11].intensity 2.04e3 2.049e3 0.047e3 0.2% ↑
intensity experiment.background[12].intensity 1.86e3 1.866e3 0.048e3 0.3% ↑
intensity experiment.background[13].intensity 2.21e3 2.213e3 0.049e3 0.2% ↑
intensity experiment.background[14].intensity 1.99e3 1.997e3 0.054e3 0.3% ↑
intensity experiment.background[15].intensity 2.40e3 2.402e3 0.060e3
intensity experiment.background[16].intensity 1.99e3 1.996e3 0.075e3 0.2% ↑
intensity experiment.background[17].intensity 2.08e3 2.071e3 0.070e3 0.2% ↓
intensity experiment.background[18].intensity 2.15e3 2.159e3 0.060e3 0.2% ↑
intensity experiment.background[19].intensity 2.14e3 2.142e3 0.058e3 0.1% ↓
intensity experiment.background[1].intensity 1.33e3 1.330e3 0.150e3 0.1% ↑
intensity experiment.background[20].intensity 3.04e3 3.032e3 0.071e3 0.2% ↓
intensity experiment.background[21].intensity 2.42e3 2.413e3 0.060e3 0.3% ↓
intensity experiment.background[22].intensity 2.82e3 2.809e3 0.068e3 0.4% ↓
intensity experiment.background[23].intensity 2.64e3 2.643e3 0.080e3 0.1% ↑
intensity experiment.background[24].intensity 3.04e3 3.032e3 0.099e3 0.3% ↓
intensity experiment.background[25].intensity 2.85e3 2.840e3 0.130e3 0.5% ↓
intensity experiment.background[2].intensity 1.82e3 1.823e3 0.093e3
intensity experiment.background[3].intensity 2.43e3 2.432e3 0.061e3
intensity experiment.background[4].intensity 2.11e3 2.108e3 0.050e3
intensity experiment.background[5].intensity 2.03e3 2.032e3 0.050e3
intensity experiment.background[6].intensity 2.10e3 2.097e3 0.045e3
intensity experiment.background[7].intensity 2.09e3 2.086e3 0.048e3 0.1% ↓
intensity experiment.background[8].intensity 2.01e3 2.021e3 0.053e3 0.4% ↑
intensity experiment.background[9].intensity 1.75e3 1.764e3 0.062e3 1.0% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0032 0.0124 0.0048 286.4% ↑
scale experiment.linked_structures[Al2O3].scale 0.206 0.199 0.017 3.6% ↓
scale experiment.linked_structures[YAlO3].scale 31.51 31.53 0.16 0.1% ↑
A₀ experiment.peak.asym_beba_a0 0 -0.242 0.055
A₁ experiment.peak.asym_beba_a1 0 0.04 0.13
B₀ experiment.peak.asym_beba_b0 0 -0.0126 0.0077
B₁ experiment.peak.asym_beba_b1 0 -0.044 0.017
U, deg² experiment.peak.broad_gauss_u 0.028 0.0321 0.0025 14.7% ↑
V, deg² experiment.peak.broad_gauss_v -0.0403 -0.0462 0.0052 14.5% ↓
W, deg² experiment.peak.broad_gauss_w 0.1079 0.1112 0.0026 3.0% ↑
Eta0 experiment.peak.mixing_eta_0 0.132 0.127 0.014 4.0% ↓
a, Å structures[Al2O3].cell.length_a 4.7558 4.75618 0.00099
c, Å structures[Al2O3].cell.length_c 12.9859 12.9842 0.0047
a, Å structures[YAlO3].cell.length_a 5.1736 5.17309 0.00024
b, Å structures[YAlO3].cell.length_b 5.3278 5.32729 0.00025
c, Å structures[YAlO3].cell.length_c 7.3624 7.36155 0.00036
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Atom positions¶
The coordinates the symmetry leaves free in both phases.
In structures/Al2O3.edi, add () after the values the stage frees:
Al1 Al 0 0 0.33() c 12 1 0.5 Biso
O1 O 0.35() 0 0.25 e 18 1 0.5 BisoIn structures/YAlO3.edi, add () after the values the stage frees:
Y Y 0.01() 0.55() 0.25 c 4 1 0.5 Biso
O1 O -0.08() -0.02() 0.25 c 4 1 0.5 BisoThe same for every other row (1 more).
edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
python -m edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
edi fit: project pd-neut-cwl_yalo3-al2o3-spodi, 2959 pts fitted / 2959 loaded, 50 free
iter time (s) Rwp (%) reduced χ² change
11.28 75.24
1 0.150 6.52 25.16 66.6% ↓
2 0.170 6.46 24.71 1.8% ↓
3 0.237 6.46 24.70
4 0.271 6.46 24.69
5 0.294 6.46 24.69
6 0.319 6.46 24.69
7 0.338 6.46 24.69
8 0.369 6.46 24.69
9 0.390 6.46 24.69
10 0.414 6.46 24.69
11 0.434 6.46 24.69
12 0.454 6.46 24.69
13 0.474 6.46 24.69
14 0.512 6.46 24.69
15 0.537 6.46 24.69
16 0.563 6.46 24.69
17 0.701 6.46 24.69
done · converged · 17 iters · reduced χ² 24.69 · Rwp 6.46 % · 0.73 s
refined parameters (50 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 2.06e3 1.951e3 0.033e3 5.5% ↓
intensity experiment.background[11].intensity 2.05e3 1.992e3 0.027e3 2.8% ↓
intensity experiment.background[12].intensity 1.87e3 1.962e3 0.028e3 5.1% ↑
intensity experiment.background[13].intensity 2.21e3 2.139e3 0.028e3 3.4% ↓
intensity experiment.background[14].intensity 2.00e3 2.255e3 0.032e3 12.9% ↑
intensity experiment.background[15].intensity 2.40e3 2.321e3 0.035e3 3.4% ↓
intensity experiment.background[16].intensity 2.00e3 2.231e3 0.043e3 11.8% ↑
intensity experiment.background[17].intensity 2.07e3 2.040e3 0.040e3 1.5% ↓
intensity experiment.background[18].intensity 2.16e3 2.062e3 0.036e3 4.5% ↓
intensity experiment.background[19].intensity 2.14e3 2.190e3 0.034e3 2.2% ↑
intensity experiment.background[1].intensity 1.33e3 1.332e3 0.084e3 0.1% ↑
intensity experiment.background[20].intensity 3.03e3 2.902e3 0.042e3 4.3% ↓
intensity experiment.background[21].intensity 2.41e3 2.516e3 0.035e3 4.3% ↑
intensity experiment.background[22].intensity 2.81e3 3.027e3 0.040e3 7.8% ↑
intensity experiment.background[23].intensity 2.64e3 2.826e3 0.047e3 6.9% ↑
intensity experiment.background[24].intensity 3.03e3 3.269e3 0.057e3 7.8% ↑
intensity experiment.background[25].intensity 2.84e3 3.244e3 0.072e3 14.2% ↑
intensity experiment.background[2].intensity 1.82e3 1.823e3 0.053e3
intensity experiment.background[3].intensity 2.43e3 2.431e3 0.035e3
intensity experiment.background[4].intensity 2.11e3 2.110e3 0.029e3 0.1% ↑
intensity experiment.background[5].intensity 2.03e3 2.027e3 0.029e3 0.3% ↓
intensity experiment.background[6].intensity 2.10e3 2.066e3 0.026e3 1.5% ↓
intensity experiment.background[7].intensity 2.09e3 2.088e3 0.028e3 0.1% ↑
intensity experiment.background[8].intensity 2.02e3 2.015e3 0.031e3 0.3% ↓
intensity experiment.background[9].intensity 1.76e3 1.819e3 0.036e3 3.1% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0124 0.0108 0.0028 13.2% ↓
scale experiment.linked_structures[Al2O3].scale 0.199 0.211 0.012 5.8% ↑
scale experiment.linked_structures[YAlO3].scale 31.53 31.733 0.090 0.6% ↑
A₀ experiment.peak.asym_beba_a0 -0.242 -0.283 0.034 17.1% ↓
A₁ experiment.peak.asym_beba_a1 0.04 0.191 0.075 376.4% ↑
B₀ experiment.peak.asym_beba_b0 -0.0126 -0.0180 0.0047 43.1% ↓
B₁ experiment.peak.asym_beba_b1 -0.044 -0.022 0.010 50.8% ↑
U, deg² experiment.peak.broad_gauss_u 0.0321 0.0296 0.0015 7.8% ↓
V, deg² experiment.peak.broad_gauss_v -0.0462 -0.0446 0.0030 3.4% ↑
W, deg² experiment.peak.broad_gauss_w 0.1112 0.1119 0.0015 0.7% ↑
Eta0 experiment.peak.mixing_eta_0 0.127 0.1077 0.0077 15.2% ↓
z structures[Al2O3].atom_sites[Al1].fract_z 0.33000 0.3344 0.0055 1.3% ↑
x structures[Al2O3].atom_sites[O1].fract_x 0.35000 0.3565 0.0048 1.8% ↑
a, Å structures[Al2O3].cell.length_a 4.7562 4.75636 0.00056
c, Å structures[Al2O3].cell.length_c 12.9842 12.9813 0.0025
x structures[YAlO3].atom_sites[O1].fract_x -0.08000 -0.08396 0.00025 4.9% ↓
y structures[YAlO3].atom_sites[O1].fract_y -0.02000 -0.02188 0.00021 9.4% ↓
x structures[YAlO3].atom_sites[O2].fract_x 0.20000 0.20451 0.00016 2.3% ↑
y structures[YAlO3].atom_sites[O2].fract_y 0.29000 0.29518 0.00015 1.8% ↑
z structures[YAlO3].atom_sites[O2].fract_z 0.04000 0.04448 0.00011 11.2% ↑
x structures[YAlO3].atom_sites[Y].fract_x 0.01000 0.01211 0.00019 21.1% ↑
y structures[YAlO3].atom_sites[Y].fract_y 0.55000 0.55405 0.00014 0.7% ↑
a, Å structures[YAlO3].cell.length_a 5.1731 5.17289 0.00015
b, Å structures[YAlO3].cell.length_b 5.3273 5.32719 0.00015
c, Å structures[YAlO3].cell.length_c 7.3616 7.36145 0.00022
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Displacements¶
Every site's displacement in both phases.
In structures/Al2O3.edi, add () after the values the stage frees:
Al1 Al 0 0 0.3344() c 12 1 0.5() Biso
O1 O 0.3565() 0 0.25 e 18 1 0.5() BisoIn structures/YAlO3.edi, add () after the values the stage frees:
Y Y 0.01211() 0.55405() 0.25 c 4 1 0.5() Biso
Al Al 0 0 0 a 4 1 0.5() BisoThe same for every other row (2 more).
edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
python -m edi fit pd-neut-cwl_yalo3-al2o3-spodi --verbosity full
edi fit: project pd-neut-cwl_yalo3-al2o3-spodi, 2959 pts fitted / 2959 loaded, 56 free
iter time (s) Rwp (%) reduced χ² change
6.46 24.74
1 0.125 4.13 10.13 59.1% ↓
2 0.148 4.06 9.79 3.4% ↓
3 0.171 4.06 9.77 0.1% ↓
4 0.193 4.06 9.77
5 0.215 4.06 9.77
6 0.236 4.06 9.77
7 0.256 4.06 9.76
8 0.278 4.06 9.76 0.1% ↓
9 0.299 4.05 9.75 0.1% ↓
10 0.350 4.05 9.73 0.1% ↓
11 0.372 4.05 9.73
12 0.394 4.05 9.73
13 0.506 4.05 9.73
done · converged · 13 iters · reduced χ² 9.73 · Rwp 4.05 % · 0.53 s
refined parameters (56 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 1.95e3 2.004e3 0.021e3 2.7% ↑
intensity experiment.background[11].intensity 1.99e3 2.053e3 0.017e3 3.1% ↑
intensity experiment.background[12].intensity 1.96e3 1.983e3 0.018e3 1.1% ↑
intensity experiment.background[13].intensity 2.14e3 2.150e3 0.018e3 0.5% ↑
intensity experiment.background[14].intensity 2.25e3 2.165e3 0.020e3 4.0% ↓
intensity experiment.background[15].intensity 2.32e3 2.150e3 0.023e3 7.4% ↓
intensity experiment.background[16].intensity 2.23e3 2.076e3 0.028e3 6.9% ↓
intensity experiment.background[17].intensity 2.04e3 1.960e3 0.026e3 3.9% ↓
intensity experiment.background[18].intensity 2.06e3 2.009e3 0.022e3 2.6% ↓
intensity experiment.background[19].intensity 2.19e3 1.980e3 0.022e3 9.6% ↓
intensity experiment.background[1].intensity 1.33e3 1.332e3 0.053e3
intensity experiment.background[20].intensity 2.90e3 2.479e3 0.029e3 14.6% ↓
intensity experiment.background[21].intensity 2.52e3 2.321e3 0.023e3 7.8% ↓
intensity experiment.background[22].intensity 3.03e3 2.675e3 0.026e3 11.6% ↓
intensity experiment.background[23].intensity 2.83e3 2.591e3 0.031e3 8.3% ↓
intensity experiment.background[24].intensity 3.27e3 2.808e3 0.038e3 14.1% ↓
intensity experiment.background[25].intensity 3.24e3 2.763e3 0.048e3 14.8% ↓
intensity experiment.background[2].intensity 1.82e3 1.823e3 0.034e3
intensity experiment.background[3].intensity 2.43e3 2.431e3 0.022e3
intensity experiment.background[4].intensity 2.11e3 2.109e3 0.018e3 0.1% ↓
intensity experiment.background[5].intensity 2.03e3 2.030e3 0.018e3 0.2% ↑
intensity experiment.background[6].intensity 2.07e3 2.062e3 0.017e3 0.2% ↓
intensity experiment.background[7].intensity 2.09e3 2.106e3 0.018e3 0.9% ↑
intensity experiment.background[8].intensity 2.02e3 2.168e3 0.020e3 7.6% ↑
intensity experiment.background[9].intensity 1.82e3 2.000e3 0.023e3 9.9% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0108 0.0044 0.0017 59.0% ↓
scale experiment.linked_structures[Al2O3].scale 0.211 0.186 0.012 11.7% ↓
scale experiment.linked_structures[YAlO3].scale 31.733 27.915 0.077 12.0% ↓
A₀ experiment.peak.asym_beba_a0 -0.283 -0.250 0.018 11.7% ↑
A₁ experiment.peak.asym_beba_a1 0.191 0.109 0.032 42.9% ↓
B₀ experiment.peak.asym_beba_b0 -0.018 -0.0061 0.0027 66.1% ↑
B₁ experiment.peak.asym_beba_b1 -0.022 -0.0553 0.0052 151.5% ↓
U, deg² experiment.peak.broad_gauss_u 0.0296 0.0370 0.0011 25.0% ↑
V, deg² experiment.peak.broad_gauss_v -0.0446 -0.0424 0.0021 4.9% ↑
W, deg² experiment.peak.broad_gauss_w 0.1119 0.10490 0.00098 6.3% ↓
Eta0 experiment.peak.mixing_eta_0 0.1077 0.1247 0.0051 15.8% ↑
B iso, Ų structures[Al2O3].atom_sites[Al1].adp_iso 0.500 -0.38 0.25 175.1% ↓
z structures[Al2O3].atom_sites[Al1].fract_z 0.33440 0.3343 0.0031
B iso, Ų structures[Al2O3].atom_sites[O1].adp_iso 0.500 1.19 0.30 138.9% ↑
x structures[Al2O3].atom_sites[O1].fract_x 0.35650 0.3127 0.0048 12.3% ↓
a, Å structures[Al2O3].cell.length_a 4.7564 4.75836 0.00043
c, Å structures[Al2O3].cell.length_c 12.9813 12.9670 0.0022 0.1% ↓
B iso, Ų structures[YAlO3].atom_sites[Al].adp_iso 0.500 0.122 0.016 75.6% ↓
B iso, Ų structures[YAlO3].atom_sites[O1].adp_iso 0.500 0.066 0.011 86.8% ↓
x structures[YAlO3].atom_sites[O1].fract_x -0.08396 -0.08392 0.00015
y structures[YAlO3].atom_sites[O1].fract_y -0.02188 -0.02202 0.00013 0.7% ↓
B iso, Ų structures[YAlO3].atom_sites[O2].adp_iso 0.500 0.1407 0.0078 71.9% ↓
x structures[YAlO3].atom_sites[O2].fract_x 0.20451 0.204695 0.000099 0.1% ↑
y structures[YAlO3].atom_sites[O2].fract_y 0.29518 0.294833 0.000088 0.1% ↓
z structures[YAlO3].atom_sites[O2].fract_z 0.04448 0.044281 0.000064 0.4% ↓
B iso, Ų structures[YAlO3].atom_sites[Y].adp_iso 0.500 0.1162 0.0089 76.8% ↓
x structures[YAlO3].atom_sites[Y].fract_x 0.01211 0.01244 0.00012 2.7% ↑
y structures[YAlO3].atom_sites[Y].fract_y 0.55405 0.554035 0.000083
a, Å structures[YAlO3].cell.length_a 5.1729 5.172477 0.000073
b, Å structures[YAlO3].cell.length_b 5.3272 5.326739 0.000074
c, Å structures[YAlO3].cell.length_c 7.3614 7.36083 0.00011
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Report¶
Write the HTML report of the fitted project and open it in a browser.
The standalone executable has no report; use the Python package.
python -m edi report pd-neut-cwl_yalo3-al2o3-spodi --output pd-neut-cwl_yalo3-al2o3-spodi.html