<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Devyesh Rana, <div class=""><br class=""></div><div class="">the mechanical properties your are referring to are best calculated by your own </div><div class="">post-processing tools based on static CP2K calculations and as such, in my </div><div class="">opinion, not matter of the electronic structure core itself. </div><div class="">Even though the same holds also for the calculation of thermal and electric </div><div class="">conductivities, they are indeed much more subtle. The former can be computed </div><div class="">via the time-integral of the autocorrelation function of the heat flux. Alternatively, </div><div class="">non-equilibrium MD techniques can be used for faster convergence, but do have </div><div class="">their own problems. </div><div class="">Please have a look e.g. at Donadio & Galli, Phys. Rev. Lett. 99, 255502 (2007) </div><div class="">and references therein for a particular instructive treatment on the matter. </div><div class="">Very recently, we have devised a novel approach, which appears to be very </div><div class="">fast converging, but have only demonstrated that for the electric conductivity </div><div class="">(thermal conductivity should be analog and is matter of current investigations) </div><div class="">in solids, which only requires the calculation of the density matrix within CP2K: </div><div class=""><a href="https://arxiv.org/pdf/2007.01226.pdf" class="">https://arxiv.org/pdf/2007.01226.pdf</a> </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 31.07.2020 um 19:00 schrieb Dev Rana <<a href="mailto:dev....@gmail.com" class="">dev....@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello CP2K community,<div class=""><br class=""></div><div class="">I'd like to request some features for forthcoming versions. Specifically, from MD being able to calculate:</div><div class=""><br class=""></div><div class="">1) electric/thermal conductivity and other electrical properties</div><div class="">2) Youngs Modulus and other mechanical properties</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Devyesh Rana</div></div><div class=""><br class="webkit-block-placeholder"></div>
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