[DFTB-Plus-User] SCC does not converge

Yang Yang sheep0930 at gmail.com
Thu Apr 17 18:18:11 CEST 2014


Dear Sir/Madam,

I always encounter the problem that the scc dos not converge for more than
800 steps. For a very simple case like a bare edge (9,0) carbon nanotube,
when I try to relax the structure it never converged. Could anyone help me
with that?

Best,
Yang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20140417/6cafd419/attachment.html>


More information about the DFTB-Plus-User mailing list