This is a parameter you need to converge for metal. you need to converge both k point grid and smearing temperature.
Cheers, Sky -------------------------------------------------------------------------------------------------- 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 ________________________________ 发件人: users <users-boun...@lists.quantum-espresso.org> 代表 Pooja Vyas <poojavyas1251...@gmail.com> 发送时间: 2019年10月2日 6:43 收件人: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> 主题: [QE-users] Degauss vlaue What value of degauss should I choose for scf calculation of Aluminium?
_______________________________________________ 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
