[Ifeffit] SCF convergence

Christopher Patridge patridge at buffalo.edu
Mon Feb 13 10:53:49 CST 2012

Dear All,

I recently starting using FEFF9 for XANES and I am trying to calculate
LiCoO2 structure with deintercalation.  The SCF iteration fails to converge
at the 3rd iteration and I do not understand what setting I have used which
is causing this hang up.  I tried several different SCF radii in the
attached feff input file and read in the manual that a cluster of about 30
atoms should be enough for a solid to reach convergence.

Thank you in advance for any help,

buena salud,


Christopher J. Patridge PhD.
Contact: (315)-529-0501
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