[Ifeffit] Lattice distortion

[Eugenio Otal]

Hi,
I am trying to simulate the XANES spectra of erbium in a interstitial site
of ZnO, now I am looking for the changes if the erbium atom is not in the
center of the site.
I done some simulations but I don´t get any change in the spectra with the
distortion of the site. Is this possible?
I attach the figure of the simulations and the inp files.
Thanks, euG
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090319/0ef196e3/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 01%.inp
Type: chemical/x-gamess-input
Size: 43717 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090319/0ef196e3/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 05%.inp
Type: chemical/x-gamess-input
Size: 54953 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090319/0ef196e3/attachment-0001.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 10%.inp
Type: chemical/x-gamess-input
Size: 54883 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090319/0ef196e3/attachment-0002.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: untitled.jpg
Type: image/jpeg
Size: 23067 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090319/0ef196e3/attachment.jpg>