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

Sasha Batyrev shu... at gmail.com
Thu Apr 30 13:27:24 UTC 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

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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