Hi Bruce, Feng and Josh, I am simulating erbium hydroxide from its crystal structure information, what does really mean well ordered? Of course I can´t answer you that, I hope someday would know the answer, and for the dummies question... I see the changes only close to the edge. I´ll read the paper deeply , and what I see in the abstract, the SCF and FMS should converge faster. I attach 3 packages with 3 results and its .inp files, I hope you can help me. Thanks in advance, euG