Hello DFTB: I met a problem of optimization, The MaxSCCIterations have been set as 5000. I hope some useful advices. Thanks！ -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190622/1fdde619/attachment-0001.html>