<div dir="ltr">Dear Singaravelan,<div>You can apply Fermi smearing to anything you want, just it won't always make sense. </div><div>It is applied to calculations on metals (meaning "anything that has a band gap similar to or lower than kT"), see <a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a> for a detailed discussion.</div><div>You can also apply it to insulators/semiconductors to improve convergence - but use gaussian smearing with a small value of degauss.</div><div>Best,</div><div>Michal Krompiec</div><div>Merck Performance Materials Ltd.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 3 Jul 2020 at 12:25, singaravelan T R <<a href="mailto:trsingaravelan27@gmail.com">trsingaravelan27@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Dear all,<div dir="auto">In the tutorial files, there is lists called occupations and we have options in that like tetrahedron, smearing etc.</div><div dir="auto"><b>Question:</b></div><div dir="auto"><b>We can apply smearing in the case of metals right, then what are metals in the context of Quantum espresso.? </b></div><div dir="auto"><b>is this D and f block elements alone or elements from s and p block also like Al, Sr etc.</b></div><div dir="auto"><b>Is it mean we cannot apply smearing to Non metals and metalloids in the periodic table.</b></div><div dir="auto">With thanks,</div><div dir="auto">Singaravelan T R</div><div dir="auto"><div dir="auto"><div dir="auto"><br></div></div></div></div>
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