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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_criteria_report commit 5be486890442dedfb327289d597e1c8110240735
author | muon-spectroscopy-computational-project |
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date | Tue, 14 Nov 2023 15:34:55 +0000 |
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=================== FEFFIT RESULTS ==================== [[Statistics]] nvarys, npts = 4, 650 n_independent = 128.324 chi_square = 388.409614 reduced chi_square = 3.12417358 r-factor = 0.91706729 Akaike info crit = 150.119104 Bayesian info crit = 161.537336 [[Data]] fit space = 'r' r-range = 0.000, 10.000 k-range = 0.000, 20.000 k window, dk = 'kaiser', 4.000 paths used in fit = ['feff/feff0001.dat'] k-weight = 2 epsilon_k = Array(mean=0.00569908, std=5.9337e-04) epsilon_r = 0.28759079 n_independent = 128.324 [[Variables]] alpha = -0.05372917 +/- 0.01466662 (init= 1.0000e-07) amp = 1.25665640 +/- 1.15241865 (init= 1.00000000) enot = -42.2811582 +/- 23.5707953 (init= 1.0000e-07) scrh1 = -0.00395100 +/- 0.00234364 (init= 0.00300000) [[Correlations]] (unreported correlations are < 0.100) amp, scrh1 = 0.944 alpha, enot = 0.916 enot, scrh1 = -0.151 amp, enot = -0.111 [[Paths]] = Path 'C.Rh.1' = Rh K Edge feffdat file = feff/feff0001.dat, from feff run 'feff' geometry atom x y z ipot Rh 0.0000, 0.0000, 0.0000 0 (absorber) C 0.7410, 0.2885, 1.7419 1 reff = 1.91490000 degen = 1.00000000 n*s02 = 1.25665640 +/- 1.15241865 := 'amp' e0 = -42.2811582 +/- 23.5707953 := 'enot' r = 1.81201400 +/- 0.02808511 := 'reff + alpha*reff' deltar = -0.10288600 +/- 0.02808511 := 'alpha*reff' sigma2 = -0.00395100 +/- 0.00234364 := 'scrh1' =======================================================