[QE-users] 回复: degauss and smearing

[Zhou Jianqiang]

You can google "smearing temperature in metal" for getting more detailed information. e.g.,
http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF

note that there are serval seaming functions that can be used, so that to ask a specific number without choosing a functions is meaningless.  e.g., in this work we used 0.005 Hartree Dirac smearing function to converge bulk aluminum.
https://arxiv.org/pdf/1811.12217.pdf
arXiv:1811.12217v1 [cond-mat.str-el] 29 Nov 2018<https://arxiv.org/pdf/1811.12217.pdf>
2 FIG. 1. (Left and right panels) Calculated spectral functions (shifted along k z as detailed in [45]) and (middle panel) exper- imental ARPES image in the L direction. The results of ab initio GW+C calculations are without (left panel) and with
arxiv.org


you care calculating a standard testing system, you can find a lot of references on bulk aluminum first-principle calculations. You should search for them and read them, and compare your results with them.


Cheers,

Sky
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Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85
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发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Pooja Vyas <poojavyas1251995 at gmail.com>
发送时间: 2019年10月2日 7:19
收件人: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
主题: [QE-users] degauss and smearing

What does smearing and degauss actually mean? between what values shall I choose degauss value for Aluminium? Can I know a range of values?
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