[DFTB-Plus-User] How resolve geometry did not converge

Iresh Shamika wgishamika at gmail.com
Mon Apr 13 10:53:18 CEST 2015


I tried the geometry optimization using DFTB+ for furyl fulgides molecules
in solid state.I couldn't make it .I like to how use K point values and the
other parameters I increased the number of steps more than 200 too.All the
time I ended up with GEOMETRY DID NOT CONVERGE .please help.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150413/5b2bcc17/attachment.htm>


More information about the DFTB-Plus-User mailing list