Mercurial > repos > muon-spectroscopy-computational-project > larch_criteria_report
view test-data/1.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 |
line wrap: on
line source
=================== FEFFIT RESULTS ==================== [[Statistics]] nvarys, npts = 4, 650 n_independent = 128.324 chi_square = 2051.40364 reduced chi_square = 16.5004697 r-factor = 0.98287213 Akaike info crit = 363.678274 Bayesian info crit = 375.096506 [[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=0.00212337, std=5.2471e-04) epsilon_r = 0.10715072 n_independent = 128.324 [[Variables]] alpha = -0.04411765 +/- 0.03125420 (init= 1.0000e-07) amp = 0.84987801 +/- 1.49776699 (init= 1.00000000) enot = -44.0066655 +/- 42.3148172 (init= 1.0000e-07) scrh1 = -0.00232543 +/- 0.00518279 (init= 0.00300000) [[Correlations]] (unreported correlations are < 0.100) amp, scrh1 = 0.922 alpha, enot = 0.890 enot, scrh1 = -0.121 amp, enot = -0.119 [[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 = 0.84987801 +/- 1.49776699 := 'amp' e0 = -44.0066655 +/- 42.3148172 := 'enot' r = 1.83041912 +/- 0.05984867 := 'reff + alpha*reff' deltar = -0.08448088 +/- 0.05984867 := 'alpha*reff' sigma2 = -0.00232543 +/- 0.00518279 := 'scrh1' =======================================================