[DFTB-Plus-User] DFTB+ SCC convergence

[Georgeta Ungureanu]

Many thanks prof. Gabriele Penazzi.
I will try SCC convergence using option suggested.

Regards,
Georgeta

On Wed, Sep 10, 2014 at 11:50 AM, Gabriele Penazzi <
gabriele.penazzi at bccms.uni-bremen.de> wrote:

>  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
> > 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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>>>>
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>>>>
>>>>
>>>
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>>
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>
>
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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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