So, I added MULTIPLE_UNIT_CELL 6 6 6 into SUBSYS>TOPOLOGY, and now SCF is updating. I guess I should redo pretty much everything I've done up to this point.... -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140929/72337091/attachment.htm>