[DFTB-Plus-User] DFTB+ SCC convergence

[SRKC Sharma Yamijala]

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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