[DFTB-Plus-User] SCC convergence problem

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Jul 23 12:59:15 CEST 2009


Dear Kevin,

 If you set

>   MaxSCCIterations = 1

 then DFTB+ is forced to make exactly 1 SCC iterations, which is hardly
enough to obtain convergence. If you remove this option, you'll get more
SCC cycles until convergence.

 However, if you're plotting band structures by precalculated charges,
then you do not need SCC convergence, so that in that case the option
above is fine, and you can ignore the warning message.

 Best regards

   Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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