[Ifeffit] problem with feff.inp

Matt Newville newville at cars.uchicago.edu
Thu Feb 21 13:52:31 CST 2008


It looks like the SCF calculation is having a hard time with the new
potential.   The input file you sent only has atoms out to 2.48 Ang
(though perhaps you truncated it when posting???), but the

   SCF 4 0 30 0.2 1

in your feff.inp means to make a self-consistent potential out to 4
Ang.  Without any atoms out that far, I can imagine it would have
problems.    I think you'll probably need a larger cluster than a
single shell for a reasonable XANES simulation.

Hope that helps,

--Matt



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