Dear Giuseppe,
Is occupations set to 'smearing' , in the cp.x as same as pw.x ? Thank you. Clarence ________________________________ 发件人: users <[email protected]> 代表 Giuseppe Mattioli <[email protected]> 发送时间: 2018年5月31日 21:35:47 收件人: [email protected] 主题: Re: [QE-users] Magnetic moment and Spin polarization in cp.x Dear Clarence You can't exactly "calculate" them, as you usually do in pw.x by starting from an initial guess. But you can fix the spin polarization of the system nspin=2, tot_magnetization=2.0, HTH Giuseppe Quoting LEUNG Clarence <[email protected]>: > Dear QE users, > > > Can we calculate Magnetic moment and Spin polarization in cp.x ? > > > Thank you very much. > > > Clarence > > CIty University of Hong Kong GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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