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Re: Charge disproportionation and XANES in FEFF



Thanks very much, Alexei! I will try this out...


 Your input file also did not work on my computer. I did few changes
to your file  and attached modified feff.inp to this message.
The most crucial thing was to add correct stoichiometry in
POTENTIAL cards, which is the 6-th column below.
  POTENTIALS
  *   ipot   z  label
        0   26   Fe  -1  -1   0.01
        1    8   O  -1  -1    3.0
        2   38   Sr  -1  -1   1.0
        3   26   Fe  -1  -1   0.99

I changed also
  RMAX       1.0
* RMAX       6.76367
  FMS  5.0
since path expansion often gives negative absorption in XANES and does not
converge, it is better to use FMS calculation in XANES.

  SCF  4.0  0  1
as discussed before it is a better guess of the Fermi level

I also think that your feff.inp file has too few atoms, which can
be easily fixed using ATOMS program.

With these changes program does not crash. So you can try
to see how ION card affects the simulated XANES.