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comparison test-data/0.txt @ 0:aa9cb2b42741 draft default tip
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_criteria_report commit 5be486890442dedfb327289d597e1c8110240735
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 14 Nov 2023 15:34:55 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:aa9cb2b42741 |
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| 1 =================== FEFFIT RESULTS ==================== | |
| 2 [[Statistics]] | |
| 3 nvarys, npts = 4, 650 | |
| 4 n_independent = 128.324 | |
| 5 chi_square = 388.409614 | |
| 6 reduced chi_square = 3.12417358 | |
| 7 r-factor = 0.91706729 | |
| 8 Akaike info crit = 150.119104 | |
| 9 Bayesian info crit = 161.537336 | |
| 10 | |
| 11 [[Data]] | |
| 12 fit space = 'r' | |
| 13 r-range = 0.000, 10.000 | |
| 14 k-range = 0.000, 20.000 | |
| 15 k window, dk = 'kaiser', 4.000 | |
| 16 paths used in fit = ['feff/feff0001.dat'] | |
| 17 k-weight = 2 | |
| 18 epsilon_k = Array(mean=0.00569908, std=5.9337e-04) | |
| 19 epsilon_r = 0.28759079 | |
| 20 n_independent = 128.324 | |
| 21 | |
| 22 [[Variables]] | |
| 23 alpha = -0.05372917 +/- 0.01466662 (init= 1.0000e-07) | |
| 24 amp = 1.25665640 +/- 1.15241865 (init= 1.00000000) | |
| 25 enot = -42.2811582 +/- 23.5707953 (init= 1.0000e-07) | |
| 26 scrh1 = -0.00395100 +/- 0.00234364 (init= 0.00300000) | |
| 27 | |
| 28 [[Correlations]] (unreported correlations are < 0.100) | |
| 29 amp, scrh1 = 0.944 | |
| 30 alpha, enot = 0.916 | |
| 31 enot, scrh1 = -0.151 | |
| 32 amp, enot = -0.111 | |
| 33 | |
| 34 [[Paths]] | |
| 35 = Path 'C.Rh.1' = Rh K Edge | |
| 36 feffdat file = feff/feff0001.dat, from feff run 'feff' | |
| 37 geometry atom x y z ipot | |
| 38 Rh 0.0000, 0.0000, 0.0000 0 (absorber) | |
| 39 C 0.7410, 0.2885, 1.7419 1 | |
| 40 reff = 1.91490000 | |
| 41 degen = 1.00000000 | |
| 42 n*s02 = 1.25665640 +/- 1.15241865 := 'amp' | |
| 43 e0 = -42.2811582 +/- 23.5707953 := 'enot' | |
| 44 r = 1.81201400 +/- 0.02808511 := 'reff + alpha*reff' | |
| 45 deltar = -0.10288600 +/- 0.02808511 := 'alpha*reff' | |
| 46 sigma2 = -0.00395100 +/- 0.00234364 := 'scrh1' | |
| 47 | |
| 48 ======================================================= |