Dear Singaravelan, You can apply Fermi smearing to anything you want, just it won't always make sense. It is applied to calculations on metals (meaning "anything that has a band gap similar to or lower than kT"), see http://theossrv1.epfl.ch/Main/ElectronicTemperature for a detailed discussion. You can also apply it to insulators/semiconductors to improve convergence - but use gaussian smearing with a small value of degauss. Best, Michal Krompiec Merck Performance Materials Ltd.
On Fri, 3 Jul 2020 at 12:25, singaravelan T R <trsingaravela...@gmail.com> wrote: > Dear all, > In the tutorial files, there is lists called occupations and we have > options in that like tetrahedron, smearing etc. > *Question:* > *We can apply smearing in the case of metals right, then what are metals > in the context of Quantum espresso.? * > *is this D and f block elements alone or elements from s and p block also > like Al, Sr etc.* > *Is it mean we cannot apply smearing to Non metals and metalloids in the > periodic table.* > With thanks, > Singaravelan T R > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
