[CP2K:6420] Finite-electronic-temperature DFT study

Sasha Batyrev shu... at gmail.com
Thu Apr 30 15:27:24 CEST 2015


Should not Mermin functional be used for consistent description of high
temperature electrons, as it was done in cpmd according to A.Alavi's
formalism?

On Tue, Apr 28, 2015 at 4:33 AM, Max <latevimax.... at gmail.com> wrote:

> Dear CP2K users and developers,
>
>
> I am interested in performing a finite-electronic-temperature
> study of some systems at a few tens of 10^3K. And I would like
> to know if I can use CP2K for this.
>
> It seemed to me that I could do so by activating smearing
> (force_eval/dft/scf/smear) with a Fermi-Dirac distribution.
> But in the tutorial on the calculation of energy and forces
> (http://www.cp2k.org/howto:static_calculation), it is said
> that the printed final free energy corresponds to the one
> extrapolated for vanishing electronic entropy energy.
> So I'm wondering if I'm missing some theoretical points
> of the implementation that prevent the use of this feature
> in finite-electronic-T cases.
>
> I thank you in advance for your help.
>
>
> All the best,
> Max
>
>
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-- 
I. Batyrev
(410)306-4582 (office)
(410)720-9186 (home)
(443)655-7866 (cell)
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