[DFTB-Plus-User] DFTB+ SCC convergence

Ben Hourahine benjamin.hourahine at strath.ac.uk
Wed Sep 10 18:45:06 CEST 2014


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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>>>
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> 
> 
> 
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    University of Strathclyde, John Anderson Building,
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