[DFTB-Plus-User] DFTB+ SCC convergence

[Gergely Juhasz]

Without SCC, convergence is obviously not a problem.
With SCC, playing with the temperature smearing is generally an easy
solution for nanotubes.

Good luck,
G.J.

On Wed, Sep 10, 2014 at 5:06 AM, Georgeta Ungureanu <georgeta27 at gmail.com>
wrote:

> 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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