[QE-users] 回复: Degauss vlaue

[Zhou Jianqiang]

This is a parameter you need to converge for metal. you need to converge both k point grid and smearing temperature.

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 6:43
收件人: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
主题: [QE-users] Degauss vlaue

What value of degauss should I choose for scf calculation of Aluminium?


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