[DFTB-Plus-User] DFTB+ SCC convergence

[Georgeta Ungureanu]

Hi Gergely

Thank you for e-mail. I searched on DFTB+ manual but I did not find any
smearing option.
Any other suggestion for DFTB+ SCC convergence?

Thank you,
Georgeta

On Tue, Sep 9, 2014 at 8:00 PM, Gergely Juhasz <gjuhasz at gmail.com> wrote:

> 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
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20140910/2bd5a521/attachment.htm>