[Ifeffit] [ATOMS] supercell input file

Mauro Rovezzi rovezzi at esrf.fr
Fri Sep 19 10:26:57 CDT 2008


Bruce Ravel wrote:
> On Friday 19 September 2008 11:07:22 Kelly, Shelly wrote:
>> You can also cheat by adding an Fe neighbor to the end that is not used and
>> not close to any of the paths that you do use.
> 
> That may be easier than my work-around.  Good one!

Yes,

$ atoms -8 -r 10.5 test-atoms.inp

but I get this FEFF error:

  Feff 8.40
   XANES:
  name:     Fe in GaN TI
  notes1:   3x3x2 GaN supercell
  Calculating potentials ...
     free atom potential and density for atom type    0
     free atom potential and density for atom type    1
     free atom potential and density for atom type    2
     free atom potential and density for atom type    3
     initial state energy
     overlapped potential and density for unique potential    0
     overlapped potential and density for unique potential    1
     overlapped potential and density for unique potential    2
     overlapped potential and density for unique potential    3
     muffin tin radii and interstitial parameters
  FOLP for POTENTIAL type   0 is too big.
  Reduce overlap using FOLP and rerun
  MOVRLP-1

It seems a FEFF story... I need to give a look at the CARDS... ;)

Anyway, thanks for your previous answers!

M



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