[QE-users] Smearing in metals - what are metals in the context of Quantum espresso - Reg

[Michal Krompiec]

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 <trsingaravelan27 at 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
>
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