[Ifeffit] Shells in XANES
eugenioh at gmail.com
Thu Dec 3 14:17:02 CST 2009
I want to estimate the influence of every shell in XANES simulations like
Bruce Ravel shown in the publication: "A practical introduction to multiple
I always done simulations until the system is converged, so now I have a
doubt, should I increse the SCF until convergence and add new shells in FMS
to repeat this kind of results?
Thanks in advance, euG
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