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