[QE-users] 答复: Magnetic moment and Spin polarization in cp.x

[LEUNG Clarence]

Dear Giuseppe,


Is occupations set to 'smearing' , in the cp.x as same as pw.x ?


Thank you.


Clarence


________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
发送时间: 2018年5月31日 21:35:47
收件人: users at lists.quantum-espresso.org
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 <liangxy123 at hotmail.com>:

> 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: <giuseppe.mattioli at ism.cnr.it>

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