Dear All, 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. Thank you in advance for any help, buena salud, Chris -- Christopher J. Patridge PhD. Contact: (315)-529-0501