<div dir="ltr"> 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? </div><div class="gmail_extra"> <div class="gmail_quote">On Tue, Apr 28, 2015 at 4:33 AM, Max <<a href="mailto:latevimax....@gmail.com" target="_blank">latevimax....@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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 (<a href="http://www.cp2k.org/howto:static_calculation" target="_blank">http://www.cp2k.org/howto:static_calculation</a>), 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 </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div> -- <div class="gmail_signature">I. Batyrev (410)306-4582 (office) (410)720-9186 (home) (443)655-7866 (cell)</div> </div>