Re: comparing results of LDOS and XANES calculations

["John J. Rehr" <jjr@leonardo.phys.washington.edu>]

Hi Faisal,

 Thanks for your msg and the input files for the Li Co O2 system.

> Thanks for your detailed reply.  I am attaching the feff.inp file as well as 
> a plot of mu, mu_o, and pDOS vs. energy.  Please have a look.

  I made a few changes in your input file which I'm commenting on
because other users may likely find them useful: I commented out 
the original.

* SCF    5.95   0   25   0.05   10
* Only a small cluster is needed for SCF potentials 
* Makes the code run much faster too
 SCF    3.6   0


* LDOS   -20    100    0.2
* one can't trust LDOS beyond about 50 eV for lmax=3
 LDOS   -20    40    0.2

 POTENTIALS
 *   ipot   z  label
*  add additional input to match LiCoO2 stoichiometry
*  this gives better SCF potentials and forces overall
*  charge neutrality the -1 means default lmax for a given atom
*  Li Co O2 stoichiometry
      0    8   O  -1 -1 0.01
      1   27   Co -1 -1 1
      2    3   Li -1 -1 1
      3    8   O  -1 -1 2

  I find that the XAS (xmu.dat col 2 vs 4) agrees well with
the O pDOS  (ldos00.dat col 1 vs 3) scaled by a factor of 25.
This is as expected.  The interesting peak at -10 eV corresponds
to a peak in the O pDOS just below the gap.

  Please let us know how the results compare to experiment.

  Cheers,
  J. Rehr