Hello,<br>I am simulating the XANES spectra of a erbium atom in an interstitial site of ZnO. I needed a SCF radius of 9.75 (316 atoms) and FMS radius of 11.90 (599 atoms) to obtain no change in the simulated spectra (differences of 0.01% or less)<br>


Now I am trying to simulate Er(OH)3 and it is using SCF 10.90 (622 atoms) and I still haven found convergence, I will need more even larger radius for FMS.<br>Does the XAS phenomena have this distances? Has this distances physical meaning?<br>
Thanks, euG<br><br>&nbsp;<br><br><br><br><br><br><br>8&lt;- - - - - - 8&lt;- - - - - - 8&lt;- - - - - - 8&lt;- - - - - - <br>
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Lic. Eugenio H. Otal<br>E-mail: <a href="mailto:eotal@citefa.gov.ar" target="_blank">eotal@citefa.gov.ar</a><br>

 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; <a href="mailto:eugenioh@gmail.com" target="_blank">eugenioh@gmail.com</a> &nbsp;<br><br>8&lt;- - - - - - 8&lt;- - - - - - 8&lt;- - - - - - 8&lt;- - - - - -<br>