
28 May
2018
28 May
'18
5:24 p.m.
Hi Abdul, In my opinion, the short answer is that your model is wrong; amplitude, coordination number and sigma square are strongly correlated; if your model is not adequate or if values are too far from the convergence zone, non physical effects appear; usually, very small or negative values for sigma2 mean coordination number too low, but very small amplitude means the reverse! I suggest to start with a plain simulation (all parameters locked to expected values) and check that there is not something weird in different k zones, which might eventually indicate unexpected species close to the central atom; my 2 cents, Pierre Le 28/05/2018 à 19:00, ifeffit-request@millenia.cars.aps.anl.gov a écrit :
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Pierre Lecante