[Ifeffit] [ATOMS] supercell input file

[Bruce Ravel]

Mauro,

That might have to do with N atom at 1.05 A.  What happens if you
simply remove that atom from the feff.inp file?

B

On Friday 19 September 2008 11:26:57 Mauro Rovezzi wrote:
> 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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-- 
 Bruce Ravel  ------------------------------------ bravel at bnl.gov

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