[DFTB-Plus-User] DFTB+ SCC convergence

[Gabriele Penazzi]

Be careful! The default units are not Kelvin, but Hartree (energy units)

In the example below the temperature is monstruous (~ 10^7 Kelvin)

You have to use the appropriate unit modifier (see manual):

Filling = Fermi {
    Temperature [Kelvin]= 100.0000000000000000
  }

Gabriele


Temperature [Kelvin] = 100.0

On 09/10/2014 06:40 PM, 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 <mailto: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
>     <mailto: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 <mailto: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. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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