I beg to slight differ. It does not make much sense to assign a “default value” to the Gaussian smearing, unless one makes sure that the computations are well converged with respect to the number of k points, for that specific value of the smearing. The rational procedure to follow is: 1) start with whatever value of the smearing one wishes, and make sure that the (internal, *not* “fake free”) energy is well converged with respect to the number of k points. If the number of k points is sufficient, it is likely that no nasty oscillation would arise; 2) decrease the smearing and vary the number of k points accordingly. HTH — Stefano B
— Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype) I do not mind if you think slowly, but I do object when you publish more quickly than you think [W.E. Pauli to an unknown colleague, as reported by N. Kemmer] > On 25 Jan 2021, at 15:08, Lucas Nicolás Lodeiro Moraga > <[email protected]> wrote: > > Hi, > It appears a metallic oscillation, where a couple or more states change their > relative energy, and change their energetical order, then the occupation > changes abruptly (non continuous). If this is the problem, it is better to > increase the degauss value and/or change the smearing method. > Typically I use methfessel-paxton with 0.015 Ry for degauss, which mimics the > VASP default values. When you get a converged system, you can try to decrease > (slowly) the degauss. > > Regards - Lucas Lodeiro > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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