Finite-electronic-temperature DFT study

[Max]

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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150428/fe1494b3/attachment.htm>