Joint fit: PbSO₄, neutron and X-ray¶
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-xray-cwl_pbso4-d1a-lab
python -m edi download-data pd-neut-xray-cwl_pbso4-d1a-lab
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/d1a.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset 0
_peak.broad_gauss_u 0.2
_peak.broad_gauss_v -0.5
_peak.broad_gauss_w 0.4
_peak.mixing_eta_0 0.5
_peak.asym_beba_a0 0
_peak.asym_beba_b0 0
_peak.asym_beba_a1 0
_peak.asym_beba_b1 0
1 11 200
2 15 200The same for every other row (7 more).
In experiments/lab.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset 0
_peak.broad_gauss_u 0.02
_peak.broad_gauss_v -0.02
_peak.broad_gauss_w 0.008
_peak.mixing_eta_0 0.5
_peak.asym_beba_a0 0
_peak.asym_beba_b0 0
1 0 140
2 1 0The same for every other row (5 more).
In structures/pbso4.edi, remove the () from every value; they now read:
_cell.length_a 8.47
_cell.length_b 5.39
_cell.length_c 6.95
Pb Pb 0.19 0.25 0.17 c 4 1 0.5 Biso
S S 0.07 0.25 0.68 c 4 1 0.5 BisoThe same for every other row (3 more).
Scales, 2θ zeros and cell¶
In experiments/d1a.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0()
pbso4 1.5() 1.0In experiments/lab.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0()
pbso4 0.001() 1.0In structures/pbso4.edi, add () after the values the stage frees:
_cell.length_a 8.47()
_cell.length_b 5.39()
_cell.length_c 6.95()edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 7 free
iter time (s) Rwp (%) reduced χ² change
64.60 241.50
1 0.049 32.57 61.40 74.6% ↓
2 0.077 29.36 49.90 18.7% ↓
3 0.105 28.47 46.91 6.0% ↓
4 0.136 27.86 44.92 4.2% ↓
5 0.168 27.34 43.27 3.7% ↓
6 0.194 26.85 41.72 3.6% ↓
7 0.221 26.38 40.29 3.4% ↓
8 0.246 25.94 38.96 3.3% ↓
9 0.274 25.50 37.63 3.4% ↓
10 0.301 25.02 36.22 3.7% ↓
11 0.327 24.52 34.79 4.0% ↓
12 0.352 24.01 33.36 4.1% ↓
13 0.378 23.47 31.88 4.4% ↓
14 0.405 22.90 30.35 4.8% ↓
15 0.432 22.34 28.88 4.9% ↓
16 0.459 21.80 27.51 4.7% ↓
17 0.484 21.31 26.28 4.5% ↓
18 0.510 20.89 25.26 3.9% ↓
19 0.536 20.57 24.49 3.0% ↓
20 0.563 20.35 23.96 2.2% ↓
21 0.589 20.21 23.63 1.4% ↓
22 0.616 20.12 23.44 0.8% ↓
23 0.644 20.08 23.33 0.5% ↓
24 0.670 20.05 23.27 0.2% ↓
25 0.707 20.04 23.24 0.1% ↓
26 0.735 20.03 23.23 0.1% ↓
27 0.764 20.03 23.22
28 0.795 20.03 23.22
29 0.823 20.03 23.22
30 0.852 20.03 23.21
31 0.880 20.03 23.21
32 0.908 20.03 23.21
33 0.959 20.03 23.21
done · converged · 33 iters · reduced χ² 23.21 · Rwp 20.03 % · 0.99 s
per-bank Rwp (%): d1a 14.11 lab 32.19
refined parameters (7 free):
name parameter start value s.u. change
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset 0.0000 -0.0353 0.0017
scale experiments[d1a].linked_structures[pbso4].scale 1.5 1.1948 0.0054 20.3% ↓
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset 0.0000 -0.06204 0.00066
scale experiments[lab].linked_structures[pbso4].scale 0.001 6.410e-4 0.043e-4 35.9% ↓
a, Å structure.cell.length_a 8.4700 8.47728 0.00013 0.1% ↑
b, Å structure.cell.length_b 5.3900 5.396289 0.000080 0.1% ↑
c, Å structure.cell.length_c 6.9500 6.95673 0.00011 0.1% ↑
- 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
Backgrounds¶
D1A's points and the laboratory pattern's Chebyshev terms.
In experiments/d1a.edi, add () after the values the stage frees:
1 11 200()
2 15 200()The same for every other row (6 more).
In experiments/lab.edi, add () after the values the stage frees:
1 0 140()
2 1 0()The same for every other row (4 more).
edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 21 free
iter time (s) Rwp (%) reduced χ² change
20.03 23.25
1 0.061 19.11 21.17 9.0% ↓
2 0.104 19.11 21.17
3 0.132 19.11 21.17
4 0.179 19.11 21.17
done · converged · 4 iters · reduced χ² 21.17 · Rwp 19.11 % · 0.21 s
per-bank Rwp (%): d1a 13.26 lab 30.99
refined parameters (21 free):
name parameter start value s.u. change
intensity experiments[d1a].background[1].intensity 200 210 13 4.8% ↑
intensity experiments[d1a].background[2].intensity 200 197.3 9.0 1.4% ↓
intensity experiments[d1a].background[3].intensity 200 194.7 5.7 2.6% ↓
intensity experiments[d1a].background[4].intensity 200 195.0 3.8 2.5% ↓
intensity experiments[d1a].background[5].intensity 200 229.0 3.1 14.5% ↑
intensity experiments[d1a].background[6].intensity 200 206.1 1.9 3.1% ↑
intensity experiments[d1a].background[7].intensity 200 241.3 2.4 20.6% ↑
intensity experiments[d1a].background[8].intensity 200 188.9 5.1 5.5% ↓
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset -0.0353 -0.0343 0.0017 2.9% ↑
scale experiments[d1a].linked_structures[pbso4].scale 1.1948 1.1256 0.0063 5.8% ↓
coefficient experiments[lab].background[1].coef 140 157.9 1.7 12.8% ↑
coefficient experiments[lab].background[2].coef 0 31.9 2.7
coefficient experiments[lab].background[3].coef 0 3.6 2.5
coefficient experiments[lab].background[4].coef 0 23.4 2.4
coefficient experiments[lab].background[5].coef 0 -15.9 2.2
coefficient experiments[lab].background[6].coef 0 -2.9 2.1
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset -0.0620 -0.06192 0.00065 0.2% ↑
scale experiments[lab].linked_structures[pbso4].scale 6.41e-4 6.195e-4 0.045e-4 3.4% ↓
a, Å structure.cell.length_a 8.4773 8.47734 0.00013
b, Å structure.cell.length_b 5.3963 5.396284 0.000080
c, Å structure.cell.length_c 6.9567 6.95679 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
Peak widths¶
In experiments/d1a.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.2()
_peak.broad_gauss_v -0.5()
_peak.broad_gauss_w 0.4()
_peak.mixing_eta_0 0.5()In experiments/lab.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.02()
_peak.broad_gauss_v -0.02()
_peak.broad_gauss_w 0.008()
_peak.mixing_eta_0 0.5()edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 29 free
iter time (s) Rwp (%) reduced χ² change
19.11 21.19
1 0.097 13.96 11.31 46.6% ↓
2 0.134 12.37 8.88 21.5% ↓
3 0.171 11.88 8.18 7.8% ↓
4 0.211 11.62 7.84 4.2% ↓
5 0.249 11.49 7.66 2.3% ↓
6 0.294 11.42 7.57 1.1% ↓
7 0.343 11.40 7.54 0.4% ↓
8 0.393 11.39 7.53 0.1% ↓
9 0.454 11.39 7.53
10 0.498 11.39 7.53
11 0.551 11.39 7.53
12 0.622 11.39 7.53
done · converged · 12 iters · reduced χ² 7.53 · Rwp 11.39 % · 0.68 s
per-bank Rwp (%): d1a 8.65 lab 17.39
refined parameters (29 free):
name parameter start value s.u. change
intensity experiments[d1a].background[1].intensity 210 209.5 7.7 0.3% ↓
intensity experiments[d1a].background[2].intensity 197.3 197.4 5.4
intensity experiments[d1a].background[3].intensity 194.7 194.3 3.4 0.2% ↓
intensity experiments[d1a].background[4].intensity 195 194.4 2.3 0.3% ↓
intensity experiments[d1a].background[5].intensity 229 219.0 2.3 4.4% ↓
intensity experiments[d1a].background[6].intensity 206.1 199.6 1.2 3.2% ↓
intensity experiments[d1a].background[7].intensity 241.3 221.2 1.8 8.3% ↓
intensity experiments[d1a].background[8].intensity 188.9 187.4 3.2 0.8% ↓
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset -0.0343 -0.1027 0.0017 199.6% ↓
scale experiments[d1a].linked_structures[pbso4].scale 1.1256 1.2193 0.0062 8.3% ↑
U, deg² experiments[d1a].peak.broad_gauss_u 0.2 0.1677 0.0061 16.2% ↓
V, deg² experiments[d1a].peak.broad_gauss_v -0.5 -0.370 0.014 25.9% ↑
W, deg² experiments[d1a].peak.broad_gauss_w 0.4 0.3683 0.0074 7.9% ↓
Eta0 experiments[d1a].peak.mixing_eta_0 0.5 0.427 0.014 14.7% ↓
coefficient experiments[lab].background[1].coef 157.9 107.5 1.2 31.9% ↓
coefficient experiments[lab].background[2].coef 31.9 31.8 1.7 0.3% ↓
coefficient experiments[lab].background[3].coef 3.6 21.4 1.5 494.6% ↑
coefficient experiments[lab].background[4].coef 23.4 13.0 1.5 44.5% ↓
coefficient experiments[lab].background[5].coef -15.9 -10.5 1.3 34.1% ↑
coefficient experiments[lab].background[6].coef -2.9 -1.7 1.3 42.7% ↑
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset -0.0619 -0.07972 0.00059 28.7% ↓
scale experiments[lab].linked_structures[pbso4].scale 6.20e-4 8.587e-4 0.038e-4 38.6% ↑
U, deg² experiments[lab].peak.broad_gauss_u 0.02 0.301 0.013 1.40e3 % ↑
V, deg² experiments[lab].peak.broad_gauss_v -0.02 -0.1834 0.0091 817.0% ↓
W, deg² experiments[lab].peak.broad_gauss_w 0.008 0.0371 0.0017 363.8% ↑
Eta0 experiments[lab].peak.mixing_eta_0 0.5 0.695 0.014 39.1% ↑
a, Å structure.cell.length_a 8.4773 8.47195 0.00016 0.1% ↓
b, Å structure.cell.length_b 5.3963 5.39297 0.00010 0.1% ↓
c, Å structure.cell.length_c 6.9568 6.95312 0.00014 0.1% ↓
- 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 asymmetry, D1A¶
The D1A pattern's four Bérar–Baldinozzi terms.
In experiments/d1a.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-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 33 free
iter time (s) Rwp (%) reduced χ² change
11.39 7.53
1 0.123 10.50 6.40 15.0% ↓
2 0.196 9.87 5.66 11.6% ↓
3 0.237 9.70 5.46 3.4% ↓
4 0.281 9.65 5.40 1.1% ↓
5 0.334 9.64 5.39 0.2% ↓
6 0.373 9.64 5.39
7 0.414 9.64 5.39
8 0.462 9.64 5.39
9 0.520 9.64 5.39
done · converged · 9 iters · reduced χ² 5.39 · Rwp 9.64 % · 0.56 s
per-bank Rwp (%): d1a 8.03 lab 13.50
refined parameters (33 free):
name parameter start value s.u. change
intensity experiments[d1a].background[1].intensity 209.5 209.3 6.6 0.1% ↓
intensity experiments[d1a].background[2].intensity 197.4 197.8 4.5 0.2% ↑
intensity experiments[d1a].background[3].intensity 194.3 192.8 2.9 0.8% ↓
intensity experiments[d1a].background[4].intensity 194.4 198.0 1.9 1.9% ↑
intensity experiments[d1a].background[5].intensity 219 219.3 2.0 0.1% ↑
intensity experiments[d1a].background[6].intensity 199.6 199.6 1.1
intensity experiments[d1a].background[7].intensity 221.2 221.1 1.6
intensity experiments[d1a].background[8].intensity 187.4 192.2 2.7 2.6% ↑
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset -0.1027 0.0133 0.0026 113.0% ↑
scale experiments[d1a].linked_structures[pbso4].scale 1.2193 1.2175 0.0053 0.1% ↓
A₀ experiments[d1a].peak.asym_beba_a0 0 -0.241 0.030
A₁ experiments[d1a].peak.asym_beba_a1 0 -0.551 0.072
B₀ experiments[d1a].peak.asym_beba_b0 0 -0.0499 0.0053
B₁ experiments[d1a].peak.asym_beba_b1 0 0.036 0.014
U, deg² experiments[d1a].peak.broad_gauss_u 0.1677 0.2766 0.0071 64.9% ↑
V, deg² experiments[d1a].peak.broad_gauss_v -0.37 -0.622 0.017 68.1% ↓
W, deg² experiments[d1a].peak.broad_gauss_w 0.3683 0.5163 0.0095 40.2% ↑
Eta0 experiments[d1a].peak.mixing_eta_0 0.427 0.392 0.012 8.2% ↓
coefficient experiments[lab].background[1].coef 107.5 112.65 0.96 4.8% ↑
coefficient experiments[lab].background[2].coef 31.8 32.3 1.4 1.5% ↑
coefficient experiments[lab].background[3].coef 21.4 14.5 1.3 32.1% ↓
coefficient experiments[lab].background[4].coef 13 10.8 1.3 16.6% ↓
coefficient experiments[lab].background[5].coef -10.5 -6.9 1.1 34.5% ↑
coefficient experiments[lab].background[6].coef -1.7 -6.6 1.1 285.9% ↓
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset -0.0797 -0.04785 0.00056 40.0% ↑
scale experiments[lab].linked_structures[pbso4].scale 8.59e-4 8.510e-4 0.031e-4 0.9% ↓
U, deg² experiments[lab].peak.broad_gauss_u 0.301 0.0502 0.0024 83.3% ↓
V, deg² experiments[lab].peak.broad_gauss_v -0.1834 -0.0227 0.0024 87.6% ↑
W, deg² experiments[lab].peak.broad_gauss_w 0.0371 0.01066 0.00056 71.3% ↓
Eta0 experiments[lab].peak.mixing_eta_0 0.695 0.828 0.013 19.1% ↑
a, Å structure.cell.length_a 8.4719 8.47935 0.00013 0.1% ↑
b, Å structure.cell.length_b 5.3930 5.397799 0.000083 0.1% ↑
c, Å structure.cell.length_c 6.9531 6.95925 0.00011 0.1% ↑
- 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 asymmetry, laboratory¶
The laboratory pattern's first-order terms.
In experiments/lab.edi, add () after the values the stage frees:
_peak.asym_beba_a0 0()
_peak.asym_beba_b0 0()edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 35 free
iter time (s) Rwp (%) reduced χ² change
9.64 5.39
1 0.073 9.46 5.20 3.7% ↓
2 0.117 9.45 5.19 0.2% ↓
3 0.153 9.45 5.19
4 0.191 9.45 5.19
5 0.227 9.45 5.19
6 0.272 9.45 5.19
7 0.312 9.45 5.19
8 0.384 9.45 5.19
done · converged · 8 iters · reduced χ² 5.19 · Rwp 9.45 % · 0.43 s
per-bank Rwp (%): d1a 8.09 lab 12.82
refined parameters (35 free):
name parameter start value s.u. change
intensity experiments[d1a].background[1].intensity 209.3 209.3 6.4
intensity experiments[d1a].background[2].intensity 197.8 197.9 4.5
intensity experiments[d1a].background[3].intensity 192.8 192.6 2.8 0.1% ↓
intensity experiments[d1a].background[4].intensity 198 198.4 1.9 0.2% ↑
intensity experiments[d1a].background[5].intensity 219.3 219.3 1.9
intensity experiments[d1a].background[6].intensity 199.6 199.72 0.99 0.1% ↑
intensity experiments[d1a].background[7].intensity 221.1 221.0 1.5
intensity experiments[d1a].background[8].intensity 192.2 193.0 2.7 0.4% ↑
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset 0.0133 0.0225 0.0026 68.8% ↑
scale experiments[d1a].linked_structures[pbso4].scale 1.2175 1.2166 0.0053 0.1% ↓
A₀ experiments[d1a].peak.asym_beba_a0 -0.241 -0.249 0.030 3.5% ↓
A₁ experiments[d1a].peak.asym_beba_a1 -0.551 -0.536 0.071 2.7% ↑
B₀ experiments[d1a].peak.asym_beba_b0 -0.0499 -0.0538 0.0053 7.9% ↓
B₁ experiments[d1a].peak.asym_beba_b1 0.036 0.051 0.014 40.7% ↑
U, deg² experiments[d1a].peak.broad_gauss_u 0.2766 0.2941 0.0074 6.3% ↑
V, deg² experiments[d1a].peak.broad_gauss_v -0.622 -0.658 0.017 5.7% ↓
W, deg² experiments[d1a].peak.broad_gauss_w 0.5163 0.5352 0.0098 3.7% ↑
Eta0 experiments[d1a].peak.mixing_eta_0 0.392 0.387 0.012 1.3% ↓
coefficient experiments[lab].background[1].coef 112.65 111.96 0.95 0.6% ↓
coefficient experiments[lab].background[2].coef 32.3 31.3 1.4 3.2% ↓
coefficient experiments[lab].background[3].coef 14.5 13.9 1.3 4.0% ↓
coefficient experiments[lab].background[4].coef 10.8 10.9 1.2 0.8% ↑
coefficient experiments[lab].background[5].coef -6.9 -7.1 1.1 2.6% ↓
coefficient experiments[lab].background[6].coef -6.6 -6.7 1.1 1.6% ↓
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset -0.0478 -0.0387 0.0014 19.2% ↑
scale experiments[lab].linked_structures[pbso4].scale 8.51e-4 8.534e-4 0.030e-4 0.3% ↑
A₀ experiments[lab].peak.asym_beba_a0 0 -0.179 0.011
B₀ experiments[lab].peak.asym_beba_b0 0 -0.0317 0.0017
U, deg² experiments[lab].peak.broad_gauss_u 0.0502 0.0543 0.0024 8.1% ↑
V, deg² experiments[lab].peak.broad_gauss_v -0.0227 -0.0283 0.0024 24.5% ↓
W, deg² experiments[lab].peak.broad_gauss_w 0.01066 0.01209 0.00056 13.4% ↑
Eta0 experiments[lab].peak.mixing_eta_0 0.828 0.820 0.013 1.0% ↓
a, Å structure.cell.length_a 8.4794 8.48009 0.00015
b, Å structure.cell.length_b 5.3978 5.398279 0.000094
c, Å structure.cell.length_c 6.9592 6.95985 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
Atom positions¶
The neutron and X-ray patterns together see the oxygen as well as the lead, so all free coordinates fit at once.
In structures/pbso4.edi, add () after the values the stage frees:
Pb Pb 0.19() 0.25 0.17() c 4 1 0.5 Biso
S S 0.07() 0.25 0.68() c 4 1 0.5 BisoThe same for every other row (3 more).
edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 46 free
iter time (s) Rwp (%) reduced χ² change
9.45 5.19
1 0.075 8.48 4.18 19.5% ↓
2 0.117 8.47 4.17 0.2% ↓
3 0.167 8.47 4.17
4 0.233 8.47 4.17
done · converged · 4 iters · reduced χ² 4.17 · Rwp 8.47 % · 0.28 s
per-bank Rwp (%): d1a 6.98 lab 12.01
refined parameters (46 free):
name parameter start value s.u. change
intensity experiments[d1a].background[1].intensity 209.3 209.2 5.8 0.1% ↓
intensity experiments[d1a].background[2].intensity 197.9 198.1 4.0 0.1% ↑
intensity experiments[d1a].background[3].intensity 192.6 192.2 2.5 0.2% ↓
intensity experiments[d1a].background[4].intensity 198.4 201.4 1.7 1.5% ↑
intensity experiments[d1a].background[5].intensity 219.3 215.9 1.8 1.6% ↓
intensity experiments[d1a].background[6].intensity 199.72 203.44 0.90 1.9% ↑
intensity experiments[d1a].background[7].intensity 221 214.0 1.4 3.1% ↓
intensity experiments[d1a].background[8].intensity 193 204.3 2.5 5.9% ↑
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset 0.0225 0.0165 0.0025 26.5% ↓
scale experiments[d1a].linked_structures[pbso4].scale 1.2166 1.2226 0.0047 0.5% ↑
A₀ experiments[d1a].peak.asym_beba_a0 -0.249 -0.233 0.027 6.3% ↑
A₁ experiments[d1a].peak.asym_beba_a1 -0.536 -0.676 0.065 26.2% ↓
B₀ experiments[d1a].peak.asym_beba_b0 -0.0538 -0.0595 0.0048 10.7% ↓
B₁ experiments[d1a].peak.asym_beba_b1 0.051 0.038 0.013 24.8% ↓
U, deg² experiments[d1a].peak.broad_gauss_u 0.2941 0.2891 0.0068 1.7% ↓
V, deg² experiments[d1a].peak.broad_gauss_v -0.658 -0.630 0.016 4.3% ↑
W, deg² experiments[d1a].peak.broad_gauss_w 0.5352 0.5133 0.0087 4.1% ↓
Eta0 experiments[d1a].peak.mixing_eta_0 0.387 0.388 0.011 0.2% ↑
coefficient experiments[lab].background[1].coef 111.96 113.33 0.85 1.2% ↑
coefficient experiments[lab].background[2].coef 31.3 36.0 1.3 15.0% ↑
coefficient experiments[lab].background[3].coef 13.9 17.6 1.2 26.7% ↑
coefficient experiments[lab].background[4].coef 10.9 14.7 1.1 35.0% ↑
coefficient experiments[lab].background[5].coef -7.1 -5.19 0.96 27.0% ↑
coefficient experiments[lab].background[6].coef -6.7 -4.88 0.94 27.2% ↑
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset -0.0387 -0.0381 0.0013 1.7% ↑
scale experiments[lab].linked_structures[pbso4].scale 8.53e-4 8.581e-4 0.027e-4 0.6% ↑
A₀ experiments[lab].peak.asym_beba_a0 -0.179 -0.1745 0.0097 2.5% ↑
B₀ experiments[lab].peak.asym_beba_b0 -0.0317 -0.0304 0.0016 4.0% ↑
U, deg² experiments[lab].peak.broad_gauss_u 0.0543 0.0556 0.0022 2.3% ↑
V, deg² experiments[lab].peak.broad_gauss_v -0.0283 -0.0296 0.0022 4.6% ↓
W, deg² experiments[lab].peak.broad_gauss_w 0.01209 0.01228 0.00050 1.6% ↑
Eta0 experiments[lab].peak.mixing_eta_0 0.82 0.829 0.012 1.1% ↑
x structure.atom_sites[O1].fract_x 0.91000 0.90698 0.00025 0.3% ↓
z structure.atom_sites[O1].fract_z 0.60000 0.59632 0.00026 0.6% ↓
x structure.atom_sites[O2].fract_x 0.19000 0.19367 0.00025 1.9% ↑
z structure.atom_sites[O2].fract_z 0.54000 0.54305 0.00030 0.6% ↑
x structure.atom_sites[O3].fract_x 0.08000 0.08058 0.00016 0.7% ↑
y structure.atom_sites[O3].fract_y 0.03000 0.02831 0.00022 5.6% ↓
z structure.atom_sites[O3].fract_z 0.81000 0.80871 0.00020 0.2% ↓
x structure.atom_sites[Pb].fract_x 0.19000 0.187509 0.000087 1.3% ↓
z structure.atom_sites[Pb].fract_z 0.17000 0.16749 0.00012 1.5% ↓
x structure.atom_sites[S].fract_x 0.07000 0.06476 0.00037 7.5% ↓
z structure.atom_sites[S].fract_z 0.68000 0.68260 0.00051 0.4% ↑
a, Å structure.cell.length_a 8.4801 8.48009 0.00013
b, Å structure.cell.length_b 5.3983 5.398369 0.000084
c, Å structure.cell.length_c 6.9599 6.95989 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
Displacements¶
In structures/pbso4.edi, add () after the values the stage frees:
Pb Pb 0.187509() 0.25 0.16749() c 4 1 0.5() Biso
S S 0.06476() 0.25 0.68260() c 4 1 0.5() BisoThe same for every other row (3 more).
edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
python -m edi fit pd-neut-xray-cwl_pbso4-d1a-lab --verbosity full
edi fit: joint project pd-neut-xray-cwl_pbso4-d1a-lab, 2 banks (d1a, lab), 8709 pts fitted / 8911 loaded, 51 free
iter time (s) Rwp (%) reduced χ² change
8.47 4.17
1 0.080 6.05 2.13 49.0% ↓
2 0.123 5.80 1.96 8.0% ↓
3 0.170 5.80 1.96 0.1% ↓
4 0.214 5.80 1.96
5 0.277 5.80 1.96
done · converged · 5 iters · reduced χ² 1.96 · Rwp 5.80 % · 0.33 s
per-bank Rwp (%): d1a 4.50 lab 8.71
refined parameters (51 free):
name parameter start value s.u. change
intensity experiments[d1a].background[1].intensity 209.2 209.7 4.0 0.2% ↑
intensity experiments[d1a].background[2].intensity 198.1 196.9 2.8 0.6% ↓
intensity experiments[d1a].background[3].intensity 192.2 195.4 1.8 1.6% ↑
intensity experiments[d1a].background[4].intensity 201.4 191.0 1.2 5.1% ↓
intensity experiments[d1a].background[5].intensity 215.9 197.9 1.3 8.3% ↓
intensity experiments[d1a].background[6].intensity 203.44 202.11 0.62 0.7% ↓
intensity experiments[d1a].background[7].intensity 214 251.87 0.99 17.7% ↑
intensity experiments[d1a].background[8].intensity 204.3 239.7 1.7 17.3% ↑
2θ offset, deg experiments[d1a].instrument.calib_twotheta_offset 0.0165 -0.0032 0.0018 119.2% ↓
scale experiments[d1a].linked_structures[pbso4].scale 1.2226 1.5242 0.0054 24.7% ↑
A₀ experiments[d1a].peak.asym_beba_a0 -0.233 0.112 0.023 148.1% ↑
A₁ experiments[d1a].peak.asym_beba_a1 -0.676 -1.284 0.053 89.9% ↓
B₀ experiments[d1a].peak.asym_beba_b0 -0.0595 -0.0162 0.0040 72.8% ↑
B₁ experiments[d1a].peak.asym_beba_b1 0.038 -0.049 0.011 229.9% ↓
U, deg² experiments[d1a].peak.broad_gauss_u 0.2891 0.2692 0.0044 6.9% ↓
V, deg² experiments[d1a].peak.broad_gauss_v -0.63 -0.6392 0.0098 1.5% ↓
W, deg² experiments[d1a].peak.broad_gauss_w 0.5133 0.5408 0.0055 5.4% ↑
Eta0 experiments[d1a].peak.mixing_eta_0 0.388 0.3194 0.0074 17.7% ↓
coefficient experiments[lab].background[1].coef 113.33 148.19 0.65 30.8% ↑
coefficient experiments[lab].background[2].coef 36 77.56 0.93 115.4% ↑
coefficient experiments[lab].background[3].coef 17.6 13.03 0.76 26.0% ↓
coefficient experiments[lab].background[4].coef 14.7 5.29 0.74 64.0% ↓
coefficient experiments[lab].background[5].coef -5.19 -5.87 0.66 13.1% ↓
coefficient experiments[lab].background[6].coef -4.88 -11.46 0.65 134.8% ↓
2θ offset, deg experiments[lab].instrument.calib_twotheta_offset -0.0381 -0.04168 0.00089 9.4% ↓
scale experiments[lab].linked_structures[pbso4].scale 8.58e-4 9.757e-4 0.026e-4 13.7% ↑
A₀ experiments[lab].peak.asym_beba_a0 -0.1745 -0.1638 0.0070 6.1% ↑
B₀ experiments[lab].peak.asym_beba_b0 -0.0304 -0.0314 0.0010 3.4% ↓
U, deg² experiments[lab].peak.broad_gauss_u 0.0556 0.01922 0.00097 65.4% ↓
V, deg² experiments[lab].peak.broad_gauss_v -0.0296 -0.0069 0.0012 76.6% ↑
W, deg² experiments[lab].peak.broad_gauss_w 0.01228 0.01123 0.00031 8.6% ↓
Eta0 experiments[lab].peak.mixing_eta_0 0.829 0.7056 0.0072 14.9% ↓
B iso, Ų structure.atom_sites[O1].adp_iso 0.500 2.159 0.034 331.9% ↑
x structure.atom_sites[O1].fract_x 0.90698 0.90789 0.00019 0.1% ↑
z structure.atom_sites[O1].fract_z 0.59632 0.59529 0.00020 0.2% ↓
B iso, Ų structure.atom_sites[O2].adp_iso 0.500 1.722 0.032 244.5% ↑
x structure.atom_sites[O2].fract_x 0.19367 0.19423 0.00019 0.3% ↑
z structure.atom_sites[O2].fract_z 0.54305 0.54368 0.00024 0.1% ↑
B iso, Ų structure.atom_sites[O3].adp_iso 0.500 1.523 0.022 204.5% ↑
x structure.atom_sites[O3].fract_x 0.08058 0.08089 0.00012 0.4% ↑
y structure.atom_sites[O3].fract_y 0.02831 0.02730 0.00016 3.6% ↓
z structure.atom_sites[O3].fract_z 0.80871 0.80928 0.00015 0.1% ↑
B iso, Ų structure.atom_sites[Pb].adp_iso 0.500 1.570 0.015 213.9% ↑
x structure.atom_sites[Pb].fract_x 0.18751 0.187686 0.000064 0.1% ↑
z structure.atom_sites[Pb].fract_z 0.16749 0.167392 0.000090 0.1% ↓
B iso, Ų structure.atom_sites[S].adp_iso 0.500 0.706 0.038 41.3% ↑
x structure.atom_sites[S].fract_x 0.06476 0.06488 0.00025 0.2% ↑
z structure.atom_sites[S].fract_z 0.68260 0.68270 0.00033
a, Å structure.cell.length_a 8.4801 8.479965 0.000086
b, Å structure.cell.length_b 5.3984 5.398120 0.000056
c, Å structure.cell.length_c 6.9599 6.959593 0.000073
- 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-xray-cwl_pbso4-d1a-lab --output pd-neut-xray-cwl_pbso4-d1a-lab.html