[DFTB-Plus-User] DFTB+ SCC convergence

Georgeta Ungureanu georgeta27 at gmail.com
Tue Sep 9 22:06:17 CEST 2014


In attention of who may be concerned

I try to optimize some multilayer nanotubes and after a quite long no SCC
calculation I reached the convergence of my system, but when I try to do
SCC calculation, stops and tells me that the maximum number of SCC
iterations was reached and did not converged.
So I tried to increase the number of SCC iterations but still did not
converged neither with 500 or even 1000 steps.
Please let me know if there are any options to improve the convergence
without and with SCC.

Thank you,
Georgeta
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