Hi,<br>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.<br>I done some simulations but I donīt get any change in the spectra with the distortion of the site. Is this possible?<br>
I attach the figure of the simulations and the inp files.<br>Thanks, euG<br>