[DFTB-Plus-User] DFTB+ SCC convergence

[Georgeta Ungureanu]

Many thanks prof. Ben Houraine. I will try SCC convergence as you
suggested, using filling Fermi. What about the absolute temperature? It is
100 (a.u.) as indicated one, or can change with respect of the system
considered.

Regards,
Georgeta

On Wed, Sep 10, 2014 at 11:45 AM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hi,
>
> small clarification, if the units are not set, the temperature in in
> atomic units, not Kelvin, so use:
>
> Filling = Fermi {
>   Temperature [Kelvin] = 100.0
> }
>
> Regards
>
> Ben
>
> On 10/09/14 17:40, SRKC Sharma Yamijala wrote:
> > Hi,
> >
> > Here is the option for smearing.
> >
> >   Filling = Fermi {
> >     Temperature = 100.0000000000000000
> >     IndependentKFilling = No
> >   }
> >
> > Change the temperature (electronic temperature) according to your system.
> > It is in Kelvin.
> >
> > Regards,
> > Sharma.
> >
> >
> >
> >
> >
> >
> >
> >
> > ********************************************************
> > *Chaitanya Sharma,*
> > *Prof. Pati'*s group,
> > Chemistry and Physics Materials unit,
> > JNCASR, BANGLORE,
> > Lab:: (080-2208) 2581, 2809
> > https://sites.google.com/site/sharmasrkcyamijala/
> > *********************************************************
> >
> > On Wed, Sep 10, 2014 at 10:00 PM, Georgeta Ungureanu <
> georgeta27 at gmail.com>
> > wrote:
> >
> >> 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
> >>>>
> >>>>
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>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
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