Sequential fit: LATP, BM01¶
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-xray-cwl_latp-bm01_scan
python -m edi download-data pd-xray-cwl_latp-bm01_scan
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/bm01.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset -0.0388
_peak.broad_gauss_u 0.019
_peak.broad_gauss_v 0.019
_peak.broad_gauss_w 0.0156
_peak.mixing_eta_0 0.374
_peak.asym_beba_a0 0.088
_peak.asym_beba_b0 0.0043
4 4.0117 37000000
5 5.3148 41700000The same for every other row (28 more).
In structures/alpo4_c2221.edi, remove the () from every value; they now read:
_cell.length_a 6.97
_cell.length_b 7.11
_cell.length_c 7.004In structures/alpo4_p63mc.edi, remove the () from every value; they now read:
_cell.length_a 4.983
_cell.length_c 9.504In structures/latp.edi, remove the () from every value; they now read:
_cell.length_a 8.4953
_cell.length_c 20.8268
Ti1 Ti 0 0 0.14184 c 12 0.85 0.33 Biso
P1 P 0.2877 0 0.25 e 18 1 0.23 BisoThe same for every other row (2 more).
Scales, 2θ zero and cells¶
Switch the fitting mode to a single fit, so the stages fit the template alone. The three phases' scales and cells and the zero shift.
In analysis/analysis.edi, set:
_fitting_mode.type singleIn experiments/bm01.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset -0.0388()
latp 4.15() 0.986411827549678()
alpo4_c2221 0.54() 0.007257470839458675()The same for every other row (1 more).
In structures/alpo4_c2221.edi, add () after the values the stage frees:
_cell.length_a 6.97()
_cell.length_b 7.11()
_cell.length_c 7.004()In structures/alpo4_p63mc.edi, add () after the values the stage frees:
_cell.length_a 4.983()
_cell.length_c 9.504()In structures/latp.edi, add () after the values the stage frees:
_cell.length_a 8.4953()
_cell.length_c 20.8268()edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
python -m edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
edi fit: project pd-xray-cwl_latp-bm01_scan, 3114 pts fitted / 3163 loaded, 11 free
iter time (s) Rwp (%) reduced χ² change
4.51 140198364.17
1 0.057 4.51 140142449.16
2 0.181 4.51 140112444.85
3 0.225 4.51 140108484.48
4 0.281 4.51 140107944.41
5 0.348 4.51 140107929.77
done · converged · 5 iters · reduced χ² 140107929.77 · Rwp 4.51 % · 0.39 s
refined parameters (11 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0388 -0.0387 0.0005 0.2% ↑
scale experiment.linked_structures[alpo4_c2221].scale 0.54 0.55 0.11 1.4% ↑
scale experiment.linked_structures[alpo4_p63mc].scale 1.6 1.6 0.4 0.7% ↑
scale experiment.linked_structures[latp].scale 4.15 4.140 0.012 0.2% ↓
a, Å structures[alpo4_c2221].cell.length_a 6.9700 6.97 0.02
b, Å structures[alpo4_c2221].cell.length_b 7.1100 7.11 0.02
c, Å structures[alpo4_c2221].cell.length_c 7.0040 7.003 0.019
a, Å structures[alpo4_p63mc].cell.length_a 4.9830 4.983 0.007
c, Å structures[alpo4_p63mc].cell.length_c 9.5040 9.504 0.018
a, Å structures[latp].cell.length_a 8.4953 8.49522 0.00017
c, Å structures[latp].cell.length_c 20.8268 20.8270 0.0008
- 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/bm01.edi, add () after the values the stage frees:
4 4.0117 37000000()
5 5.3148 41700000()The same for every other row (28 more).
edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
python -m edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
edi fit: project pd-xray-cwl_latp-bm01_scan, 3114 pts fitted / 3163 loaded, 41 free
iter time (s) Rwp (%) reduced χ² change
4.51 141478227.17
1 0.343 4.51 141467519.66
2 0.425 4.51 141465698.55
3 0.664 4.51 141465384.74
done · converged · 3 iters · reduced χ² 141465384.74 · Rwp 4.51 % · 0.72 s
refined parameters (41 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 7.98e7 7.9800000e70.1000000e7 0.1% ↑
intensity experiment.background[12].intensity 4.82e7 4.8200000e70.0700000e7
intensity experiment.background[14].intensity 3.71e7 3.7200000e70.0700000e7 0.2% ↑
intensity experiment.background[16].intensity 3.07e7 3.0700000e70.0600000e7
intensity experiment.background[18].intensity 2.61e7 2.6100000e70.0400000e7 0.1% ↓
intensity experiment.background[20].intensity 2.43e7 2.4400000e70.0400000e7 0.2% ↑
intensity experiment.background[23].intensity 2.29e7 2.2900000e70.0400000e7 0.1% ↓
intensity experiment.background[25].intensity 2.27e7 2.2800000e70.0400000e7 0.4% ↑
intensity experiment.background[27].intensity 2.51e7 2.5100000e70.0400000e7
intensity experiment.background[30].intensity 2.44e7 2.4400000e70.0300000e7 0.2% ↑
intensity experiment.background[33].intensity 2.59e7 2.5900000e70.0300000e7 0.1% ↑
intensity experiment.background[36].intensity 1.93e7 1.9300000e70.0170000e7 0.1% ↑
intensity experiment.background[38].intensity 1.59e7 1.5970000e70.0150000e7 0.1% ↑
intensity experiment.background[40].intensity 1.66e7 1.6600000e70.0140000e7 0.1% ↑
intensity experiment.background[43].intensity 1.89e7 1.8860000e70.0150000e7 0.1% ↑
intensity experiment.background[45].intensity 1.81e7 1.8080000e70.0140000e7
intensity experiment.background[47].intensity 1.79e7 1.7900000e70.0130000e7
intensity experiment.background[49].intensity 1.95e7 1.9490000e70.0130000e7 0.1% ↑
intensity experiment.background[4].intensity 3.70e7 3.7000000e70.3000000e7
intensity experiment.background[51].intensity 2.04e7 2.0370000e70.0120000e7
intensity experiment.background[53].intensity 2.19e7 2.1930000e70.0110000e7
intensity experiment.background[55].intensity 2.24e7 2.2390000e70.0100000e7
intensity experiment.background[57].intensity 2.18e7 2.1840000e70.0100000e7
intensity experiment.background[59].intensity 2.38e7 2.3840000e70.0080000e7
intensity experiment.background[5].intensity 4.17e7 4.1700000e70.1100000e7
intensity experiment.background[61].intensity 1.90e7 1.8960000e70.0090000e7
intensity experiment.background[62].intensity 1.55e7 1.5500000e70.0300000e7
intensity experiment.background[7].intensity 5.27e7 5.2800000e70.1100000e7 0.1% ↑
intensity experiment.background[8].intensity 6.72e7 6.7200000e70.1300000e7
intensity experiment.background[9].intensity 8.27e7 8.2700000e70.1500000e7
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0387 -0.0387 0.0005
scale experiment.linked_structures[alpo4_c2221].scale 0.55 0.53 0.12 3.0% ↓
scale experiment.linked_structures[alpo4_p63mc].scale 1.6 1.6 0.5 2.0% ↓
scale experiment.linked_structures[latp].scale 4.14 4.138 0.014
a, Å structures[alpo4_c2221].cell.length_a 6.9700 6.97 0.03
b, Å structures[alpo4_c2221].cell.length_b 7.1100 7.11 0.03
c, Å structures[alpo4_c2221].cell.length_c 7.0030 7.003 0.019
a, Å structures[alpo4_p63mc].cell.length_a 4.9830 4.983 0.007
c, Å structures[alpo4_p63mc].cell.length_c 9.5040 9.504 0.019
a, Å structures[latp].cell.length_a 8.4952 8.49522 0.00017
c, Å structures[latp].cell.length_c 20.8270 20.8270 0.0008
- 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/bm01.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.019()
_peak.broad_gauss_v 0.019()
_peak.broad_gauss_w 0.0156()
_peak.mixing_eta_0 0.374()edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
python -m edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
edi fit: project pd-xray-cwl_latp-bm01_scan, 3114 pts fitted / 3163 loaded, 45 free
iter time (s) Rwp (%) reduced χ² change
4.51 141658190.76
1 0.255 4.51 141637095.84
2 0.402 4.51 141619104.13
3 0.460 4.51 141616473.36
4 0.530 4.51 141616161.48
5 0.601 4.51 141612687.24
6 0.673 4.51 141612409.67
7 1.016 4.51 141612395.32
done · converged · 7 iters · reduced χ² 141612395.32 · Rwp 4.51 % · 1.07 s
refined parameters (45 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 7.98e7 7.9800000e70.1100000e7
intensity experiment.background[12].intensity 4.82e7 4.8200000e70.0700000e7
intensity experiment.background[14].intensity 3.72e7 3.7100000e70.0700000e7 0.2% ↓
intensity experiment.background[16].intensity 3.07e7 3.0700000e70.0600000e7 0.1% ↓
intensity experiment.background[18].intensity 2.61e7 2.6100000e70.0400000e7 0.1% ↓
intensity experiment.background[20].intensity 2.44e7 2.4300000e70.0400000e7 0.3% ↓
intensity experiment.background[23].intensity 2.29e7 2.2900000e70.0400000e7 0.2% ↓
intensity experiment.background[25].intensity 2.28e7 2.2700000e70.0400000e7 0.2% ↓
intensity experiment.background[27].intensity 2.51e7 2.5100000e70.0400000e7 0.1% ↓
intensity experiment.background[30].intensity 2.44e7 2.4400000e70.0300000e7
intensity experiment.background[33].intensity 2.59e7 2.5900000e70.0300000e7
intensity experiment.background[36].intensity 1.93e7 1.9290000e70.0170000e7 0.1% ↓
intensity experiment.background[38].intensity 1.60e7 1.5950000e70.0160000e7 0.1% ↓
intensity experiment.background[40].intensity 1.66e7 1.6580000e70.0150000e7 0.1% ↓
intensity experiment.background[43].intensity 1.89e7 1.8850000e70.0150000e7 0.1% ↓
intensity experiment.background[45].intensity 1.81e7 1.8070000e70.0150000e7
intensity experiment.background[47].intensity 1.79e7 1.7900000e70.0130000e7
intensity experiment.background[49].intensity 1.95e7 1.9470000e70.0140000e7 0.1% ↓
intensity experiment.background[4].intensity 3.70e7 3.7000000e70.3000000e7
intensity experiment.background[51].intensity 2.04e7 2.0360000e70.0120000e7
intensity experiment.background[53].intensity 2.19e7 2.1910000e70.0120000e7 0.1% ↓
intensity experiment.background[55].intensity 2.24e7 2.2380000e70.0110000e7
intensity experiment.background[57].intensity 2.18e7 2.1830000e70.0100000e7
intensity experiment.background[59].intensity 2.38e7 2.3830000e70.0080000e7
intensity experiment.background[5].intensity 4.17e7 4.1700000e70.1100000e7
intensity experiment.background[61].intensity 1.90e7 1.8950000e70.0090000e7
intensity experiment.background[62].intensity 1.55e7 1.5500000e70.0300000e7
intensity experiment.background[7].intensity 5.28e7 5.2700000e70.1100000e7 0.1% ↓
intensity experiment.background[8].intensity 6.72e7 6.7200000e70.1300000e7
intensity experiment.background[9].intensity 8.27e7 8.2700000e70.1500000e7 0.1% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0387 -0.0387 0.0005 0.1% ↓
scale experiment.linked_structures[alpo4_c2221].scale 0.53 0.53 0.12 0.8% ↑
scale experiment.linked_structures[alpo4_p63mc].scale 1.6 1.6 0.5 1.6% ↓
scale experiment.linked_structures[latp].scale 4.138 4.15 0.03 0.2% ↑
U, deg² experiment.peak.broad_gauss_u 0.019 0.019 0.008 0.6% ↓
V, deg² experiment.peak.broad_gauss_v 0.019 0.020 0.005 3.8% ↑
W, deg² experiment.peak.broad_gauss_w 0.0156 0.0156 0.0006
Eta0 experiment.peak.mixing_eta_0 0.374 0.374 0.016 0.1% ↓
a, Å structures[alpo4_c2221].cell.length_a 6.9700 6.97 0.03
b, Å structures[alpo4_c2221].cell.length_b 7.1100 7.11 0.03
c, Å structures[alpo4_c2221].cell.length_c 7.0030 7.003 0.019
a, Å structures[alpo4_p63mc].cell.length_a 4.9830 4.983 0.007
c, Å structures[alpo4_p63mc].cell.length_c 9.5040 9.504 0.019
a, Å structures[latp].cell.length_a 8.4952 8.49525 0.00018
c, Å structures[latp].cell.length_c 20.8270 20.8268 0.0008
- 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¶
In experiments/bm01.edi, add () after the values the stage frees:
_peak.asym_beba_a0 0.088()
_peak.asym_beba_b0 0.0043()edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
python -m edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
edi fit: project pd-xray-cwl_latp-bm01_scan, 3114 pts fitted / 3163 loaded, 47 free
iter time (s) Rwp (%) reduced χ² change
4.51 141730697.09
1 0.274 4.51 141720844.52
2 0.401 4.51 141702808.68
3 0.449 4.51 141699980.35
4 0.514 4.51 141699783.02
5 0.582 4.51 141696298.52
6 0.855 4.51 141696205.35
done · converged · 6 iters · reduced χ² 141696205.35 · Rwp 4.51 % · 0.91 s
refined parameters (47 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 7.98e7 7.9800000e70.1100000e7
intensity experiment.background[12].intensity 4.82e7 4.8200000e70.0700000e7
intensity experiment.background[14].intensity 3.71e7 3.7100000e70.0700000e7 0.1% ↑
intensity experiment.background[16].intensity 3.07e7 3.0700000e70.0600000e7 0.1% ↓
intensity experiment.background[18].intensity 2.61e7 2.6100000e70.0400000e7 0.1% ↓
intensity experiment.background[20].intensity 2.43e7 2.4300000e70.0400000e7 0.1% ↑
intensity experiment.background[23].intensity 2.29e7 2.2900000e70.0400000e7 0.2% ↓
intensity experiment.background[25].intensity 2.27e7 2.2800000e70.0400000e7 0.2% ↑
intensity experiment.background[27].intensity 2.51e7 2.5100000e70.0400000e7 0.1% ↓
intensity experiment.background[30].intensity 2.44e7 2.4400000e70.0300000e7 0.1% ↑
intensity experiment.background[33].intensity 2.59e7 2.5900000e70.0300000e7
intensity experiment.background[36].intensity 1.93e7 1.9290000e70.0170000e7
intensity experiment.background[38].intensity 1.59e7 1.5950000e70.0160000e7
intensity experiment.background[40].intensity 1.66e7 1.6580000e70.0150000e7
intensity experiment.background[43].intensity 1.89e7 1.8850000e70.0150000e7
intensity experiment.background[45].intensity 1.81e7 1.8070000e70.0150000e7
intensity experiment.background[47].intensity 1.79e7 1.7900000e70.0130000e7
intensity experiment.background[49].intensity 1.95e7 1.9470000e70.0140000e7
intensity experiment.background[4].intensity 3.70e7 3.7000000e70.3000000e7
intensity experiment.background[51].intensity 2.04e7 2.0360000e70.0120000e7
intensity experiment.background[53].intensity 2.19e7 2.1910000e70.0120000e7
intensity experiment.background[55].intensity 2.24e7 2.2380000e70.0110000e7
intensity experiment.background[57].intensity 2.18e7 2.1830000e70.0100000e7
intensity experiment.background[59].intensity 2.38e7 2.3830000e70.0080000e7
intensity experiment.background[5].intensity 4.17e7 4.1700000e70.1100000e7
intensity experiment.background[61].intensity 1.90e7 1.8960000e70.0090000e7
intensity experiment.background[62].intensity 1.55e7 1.5500000e70.0300000e7
intensity experiment.background[7].intensity 5.27e7 5.2800000e70.1100000e7 0.1% ↑
intensity experiment.background[8].intensity 6.72e7 6.7200000e70.1400000e7 0.1% ↓
intensity experiment.background[9].intensity 8.27e7 8.2700000e70.1500000e7
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0387 -0.0392 0.0014 1.3% ↓
scale experiment.linked_structures[alpo4_c2221].scale 0.53 0.53 0.12 0.4% ↑
scale experiment.linked_structures[alpo4_p63mc].scale 1.6 1.6 0.5 0.2% ↑
scale experiment.linked_structures[latp].scale 4.15 4.14 0.03 0.1% ↓
A₀ experiment.peak.asym_beba_a0 0.088 0.090 0.005 1.9% ↑
B₀ experiment.peak.asym_beba_b0 0.0043 0.0044 0.0011 2.4% ↑
U, deg² experiment.peak.broad_gauss_u 0.019 0.020 0.009 3.6% ↑
V, deg² experiment.peak.broad_gauss_v 0.02 0.019 0.006 5.0% ↓
W, deg² experiment.peak.broad_gauss_w 0.0156 0.0158 0.0009 1.1% ↑
Eta0 experiment.peak.mixing_eta_0 0.374 0.372 0.016 0.4% ↓
a, Å structures[alpo4_c2221].cell.length_a 6.9700 6.97 0.03
b, Å structures[alpo4_c2221].cell.length_b 7.1100 7.11 0.03
c, Å structures[alpo4_c2221].cell.length_c 7.0030 7.003 0.019
a, Å structures[alpo4_p63mc].cell.length_a 4.9830 4.983 0.007
c, Å structures[alpo4_p63mc].cell.length_c 9.5040 9.504 0.019
a, Å structures[latp].cell.length_a 8.4953 8.4952 0.0003
c, Å structures[latp].cell.length_c 20.8268 20.8267 0.0009
- 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
LATP positions¶
The main phase's free coordinates; Al's follows Ti's.
In structures/latp.edi, add () after the values the stage frees:
Ti1 Ti 0 0 0.14184() c 12 0.85 0.33 Biso
P1 P 0.2877() 0 0.25 e 18 1 0.23 BisoThe same for every other row (2 more).
edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
python -m edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
edi fit: project pd-xray-cwl_latp-bm01_scan, 3114 pts fitted / 3163 loaded, 55 free
iter time (s) Rwp (%) reduced χ² change
4.51 142093212.27
1 0.278 4.51 142074604.71
2 0.448 4.51 142055355.79
3 0.498 4.51 142052475.41
4 0.559 4.51 142052227.84
5 0.793 4.51 142050818.62
done · converged · 5 iters · reduced χ² 142050818.62 · Rwp 4.51 % · 0.84 s
refined parameters (55 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 7.98e7 7.9800000e70.1100000e7
intensity experiment.background[12].intensity 4.82e7 4.8200000e70.0700000e7
intensity experiment.background[14].intensity 3.71e7 3.7100000e70.0700000e7
intensity experiment.background[16].intensity 3.07e7 3.0700000e70.0600000e7 0.1% ↓
intensity experiment.background[18].intensity 2.61e7 2.6100000e70.0400000e7
intensity experiment.background[20].intensity 2.43e7 2.4300000e70.0400000e7 0.1% ↑
intensity experiment.background[23].intensity 2.29e7 2.2800000e70.0400000e7 0.2% ↓
intensity experiment.background[25].intensity 2.28e7 2.2800000e70.0400000e7 0.2% ↓
intensity experiment.background[27].intensity 2.51e7 2.5100000e70.0400000e7
intensity experiment.background[30].intensity 2.44e7 2.4400000e70.0300000e7
intensity experiment.background[33].intensity 2.59e7 2.5900000e70.0300000e7
intensity experiment.background[36].intensity 1.93e7 1.9300000e70.0170000e7
intensity experiment.background[38].intensity 1.59e7 1.5950000e70.0160000e7
intensity experiment.background[40].intensity 1.66e7 1.6570000e70.0160000e7 0.1% ↓
intensity experiment.background[43].intensity 1.89e7 1.8850000e70.0150000e7
intensity experiment.background[45].intensity 1.81e7 1.8070000e70.0150000e7
intensity experiment.background[47].intensity 1.79e7 1.7900000e70.0130000e7
intensity experiment.background[49].intensity 1.95e7 1.9470000e70.0140000e7
intensity experiment.background[4].intensity 3.70e7 3.7000000e70.3000000e7
intensity experiment.background[51].intensity 2.04e7 2.0360000e70.0120000e7
intensity experiment.background[53].intensity 2.19e7 2.1920000e70.0120000e7
intensity experiment.background[55].intensity 2.24e7 2.2380000e70.0110000e7
intensity experiment.background[57].intensity 2.18e7 2.1830000e70.0100000e7
intensity experiment.background[59].intensity 2.38e7 2.3830000e70.0080000e7
intensity experiment.background[5].intensity 4.17e7 4.1700000e70.1100000e7
intensity experiment.background[61].intensity 1.90e7 1.8950000e70.0100000e7
intensity experiment.background[62].intensity 1.55e7 1.5500000e70.0300000e7
intensity experiment.background[7].intensity 5.28e7 5.2800000e70.1100000e7
intensity experiment.background[8].intensity 6.72e7 6.7100000e70.1400000e7 0.1% ↓
intensity experiment.background[9].intensity 8.27e7 8.2700000e70.1500000e7
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0392 -0.0393 0.0014 0.2% ↓
scale experiment.linked_structures[alpo4_c2221].scale 0.53 0.53 0.12 0.5% ↑
scale experiment.linked_structures[alpo4_p63mc].scale 1.6 1.6 0.5 0.5% ↑
scale experiment.linked_structures[latp].scale 4.14 4.15 0.03 0.1% ↑
A₀ experiment.peak.asym_beba_a0 0.09 0.090 0.005 0.1% ↓
B₀ experiment.peak.asym_beba_b0 0.0044 0.0044 0.0011 0.3% ↑
U, deg² experiment.peak.broad_gauss_u 0.02 0.020 0.009 2.3% ↓
V, deg² experiment.peak.broad_gauss_v 0.019 0.019 0.006 0.2% ↑
W, deg² experiment.peak.broad_gauss_w 0.0158 0.0158 0.0009 0.1% ↓
Eta0 experiment.peak.mixing_eta_0 0.372 0.373 0.016 0.1% ↑
a, Å structures[alpo4_c2221].cell.length_a 6.9700 6.97 0.03
b, Å structures[alpo4_c2221].cell.length_b 7.1100 7.11 0.03
c, Å structures[alpo4_c2221].cell.length_c 7.0030 7.003 0.019
a, Å structures[alpo4_p63mc].cell.length_a 4.9830 4.983 0.007
c, Å structures[alpo4_p63mc].cell.length_c 9.5040 9.504 0.019
x structures[latp].atom_sites[O1].fract_x 0.18170 0.1818 0.0007
y structures[latp].atom_sites[O1].fract_y 0.99110 0.9911 0.0007
z structures[latp].atom_sites[O1].fract_z 0.18890 0.1889 0.0003
x structures[latp].atom_sites[O2].fract_x 0.18780 0.1879 0.0005
y structures[latp].atom_sites[O2].fract_y 0.16280 0.1627 0.0005
z structures[latp].atom_sites[O2].fract_z 0.08180 0.0817 0.0002 0.1% ↓
x structures[latp].atom_sites[P1].fract_x 0.28770 0.2877 0.0003
z structures[latp].atom_sites[Ti1].fract_z 0.14184 0.14185 0.00009
a, Å structures[latp].cell.length_a 8.4952 8.4952 0.0003
c, Å structures[latp].cell.length_c 20.8267 20.8267 0.0009
- 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
LATP displacements¶
In structures/latp.edi, add () after the values the stage frees:
Ti1 Ti 0 0 0.14185() c 12 0.85 0.33() Biso
P1 P 0.2877() 0 0.25 e 18 1 0.23() BisoThe same for every other row (2 more).
edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
python -m edi fit pd-xray-cwl_latp-bm01_scan --verbosity full
edi fit: project pd-xray-cwl_latp-bm01_scan, 3114 pts fitted / 3163 loaded, 59 free
iter time (s) Rwp (%) reduced χ² change
4.51 142256063.67
1 0.367 4.51 142244763.19
2 0.468 4.51 142236000.97
3 0.528 4.51 142234994.34
4 0.611 4.51 142234677.52
5 0.694 4.51 142229324.85
6 0.777 4.51 142228737.76
7 1.026 4.51 142228666.81
done · converged · 7 iters · reduced χ² 142228666.81 · Rwp 4.51 % · 1.09 s
refined parameters (59 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 7.98e7 7.9800000e70.1100000e7
intensity experiment.background[12].intensity 4.82e7 4.8200000e70.0700000e7
intensity experiment.background[14].intensity 3.71e7 3.7100000e70.0700000e7
intensity experiment.background[16].intensity 3.07e7 3.0600000e70.0600000e7 0.2% ↓
intensity experiment.background[18].intensity 2.61e7 2.6100000e70.0400000e7
intensity experiment.background[20].intensity 2.43e7 2.4300000e70.0400000e7
intensity experiment.background[23].intensity 2.28e7 2.2800000e70.0400000e7 0.2% ↑
intensity experiment.background[25].intensity 2.28e7 2.2800000e70.0400000e7 0.2% ↓
intensity experiment.background[27].intensity 2.51e7 2.5100000e70.0400000e7 0.1% ↓
intensity experiment.background[30].intensity 2.44e7 2.4400000e70.0300000e7
intensity experiment.background[33].intensity 2.59e7 2.5900000e70.0300000e7
intensity experiment.background[36].intensity 1.93e7 1.9300000e70.0180000e7
intensity experiment.background[38].intensity 1.59e7 1.5950000e70.0160000e7
intensity experiment.background[40].intensity 1.66e7 1.6570000e70.0160000e7
intensity experiment.background[43].intensity 1.89e7 1.8860000e70.0150000e7
intensity experiment.background[45].intensity 1.81e7 1.8080000e70.0150000e7
intensity experiment.background[47].intensity 1.79e7 1.7900000e70.0130000e7
intensity experiment.background[49].intensity 1.95e7 1.9490000e70.0150000e7 0.1% ↑
intensity experiment.background[4].intensity 3.70e7 3.7000000e70.3000000e7
intensity experiment.background[51].intensity 2.04e7 2.0370000e70.0130000e7
intensity experiment.background[53].intensity 2.19e7 2.1930000e70.0130000e7
intensity experiment.background[55].intensity 2.24e7 2.2390000e70.0120000e7
intensity experiment.background[57].intensity 2.18e7 2.1840000e70.0100000e7
intensity experiment.background[59].intensity 2.38e7 2.3850000e70.0090000e7 0.1% ↑
intensity experiment.background[5].intensity 4.17e7 4.1700000e70.1100000e7
intensity experiment.background[61].intensity 1.90e7 1.8970000e70.0110000e7 0.1% ↑
intensity experiment.background[62].intensity 1.55e7 1.5500000e70.0300000e7
intensity experiment.background[7].intensity 5.28e7 5.2800000e70.1100000e7
intensity experiment.background[8].intensity 6.71e7 6.7100000e70.1400000e7 0.1% ↑
intensity experiment.background[9].intensity 8.27e7 8.2700000e70.1500000e7
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0393 -0.0394 0.0014 0.2% ↓
scale experiment.linked_structures[alpo4_c2221].scale 0.53 0.53 0.12 0.9% ↑
scale experiment.linked_structures[alpo4_p63mc].scale 1.6 1.6 0.5 0.6% ↑
scale experiment.linked_structures[latp].scale 4.15 4.15 0.04
A₀ experiment.peak.asym_beba_a0 0.09 0.090 0.005 0.2% ↓
B₀ experiment.peak.asym_beba_b0 0.0044 0.0044 0.0011 0.8% ↓
U, deg² experiment.peak.broad_gauss_u 0.02 0.019 0.009 6.3% ↓
V, deg² experiment.peak.broad_gauss_v 0.019 0.019 0.006 0.7% ↑
W, deg² experiment.peak.broad_gauss_w 0.0158 0.0158 0.0009 0.2% ↑
Eta0 experiment.peak.mixing_eta_0 0.373 0.372 0.016 0.3% ↓
a, Å structures[alpo4_c2221].cell.length_a 6.9700 6.97 0.03
b, Å structures[alpo4_c2221].cell.length_b 7.1100 7.11 0.03
c, Å structures[alpo4_c2221].cell.length_c 7.0030 7.003 0.019
a, Å structures[alpo4_p63mc].cell.length_a 4.9830 4.983 0.007
c, Å structures[alpo4_p63mc].cell.length_c 9.5040 9.504 0.019
B iso, Ų structures[latp].atom_sites[O1].adp_iso 0.940 0.95 0.07 1.0% ↑
x structures[latp].atom_sites[O1].fract_x 0.18180 0.1818 0.0007
y structures[latp].atom_sites[O1].fract_y 0.99110 0.9911 0.0007
z structures[latp].atom_sites[O1].fract_z 0.18890 0.1889 0.0003
B iso, Ų structures[latp].atom_sites[O2].adp_iso 0.540 0.55 0.06 2.2% ↑
x structures[latp].atom_sites[O2].fract_x 0.18790 0.1879 0.0005
y structures[latp].atom_sites[O2].fract_y 0.16270 0.1627 0.0005
z structures[latp].atom_sites[O2].fract_z 0.08170 0.0817 0.0003
B iso, Ų structures[latp].atom_sites[P1].adp_iso 0.230 0.23 0.03 1.4% ↑
x structures[latp].atom_sites[P1].fract_x 0.28770 0.2877 0.0003
B iso, Ų structures[latp].atom_sites[Ti1].adp_iso 0.330 0.33 0.02 1.4% ↑
z structures[latp].atom_sites[Ti1].fract_z 0.14185 0.14185 0.00009
a, Å structures[latp].cell.length_a 8.4952 8.4952 0.0003
c, Å structures[latp].cell.length_c 20.8267 20.8267 0.0009
- 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
Fit the scan¶
Back to the sequential mode: every pattern is fitted in turn, each from the fit before it.
In analysis/analysis.edi, set:
_fitting_mode.type sequentialedi fit pd-xray-cwl_latp-bm01_scan
python -m edi fit pd-xray-cwl_latp-bm01_scan
[░░░░░░░░░░░░░░] · 1/73 · 1% · elapsed 2s · eta 2m20s · 1 ok · 0 fail · latp_312 · reduced χ² 142229626.70
[░░░░░░░░░░░░░░] · 2/73 · 3% · elapsed 3s · eta 1m39s · 2 ok · 0 fail · latp_311 · reduced χ² 145127699.82
[█░░░░░░░░░░░░░] · 3/73 · 4% · elapsed 4s · eta 1m37s · 3 ok · 0 fail · latp_310 · reduced χ² 143755384.27
[█░░░░░░░░░░░░░] · 4/73 · 5% · elapsed 5s · eta 1m34s · 4 ok · 0 fail · latp_309 · reduced χ² 147076823.95
[█░░░░░░░░░░░░░] · 5/73 · 7% · elapsed 7s · eta 1m29s · 5 ok · 0 fail · latp_308 · reduced χ² 146985656.48
[█░░░░░░░░░░░░░] · 6/73 · 8% · elapsed 8s · eta 1m25s · 6 ok · 0 fail · latp_307 · reduced χ² 147115497.93
…
[█████████████░] · 69/73 · 95% · elapsed 1m59s · eta 7s · 69 ok · 0 fail · latp_244 · reduced χ² 45839459.86
[█████████████░] · 70/73 · 96% · elapsed 2m01s · eta 5s · 70 ok · 0 fail · latp_243 · reduced χ² 38966614.43
[██████████████] · 71/73 · 97% · elapsed 2m03s · eta 3s · 71 ok · 0 fail · latp_242 · reduced χ² 37983718.80
[██████████████] · 72/73 · 99% · elapsed 2m06s · eta 2s · 72 ok · 0 fail · latp_241 · reduced χ² 36251289.18
[██████████████] · 73/73 · 100% · elapsed 2m07s · 73 ok · 0 fail
scan · 73 files · 73 converged · 0 failed · reduced χ² 36251289.18-152294302.97 · 2m07s
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-xray-cwl_latp-bm01_scan --output pd-xray-cwl_latp-bm01_scan.html