[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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