Dear All,<br><br>I recently starting using FEFF9 for XANES and I am trying to calculate LiCoO2 structure with deintercalation.  The SCF iteration fails to converge at the 3rd iteration and I do not understand what setting I have used which is causing this hang up.  I tried several different SCF radii in the attached feff input file and read in the manual that a cluster of about 30 atoms should be enough for a solid to reach convergence.  <br>
<br>Thank you in advance for any help,<br><br>buena salud,<br><br>Chris  <br clear="all"><br>-- <br>Christopher J. Patridge PhD.<br>Contact: (315)-529-0501<br><br>