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

[Paolo Giannozzi]

On Fri, Jun 1, 2018 at 5:07 AM, LEUNG Clarence <liangxy123 at hotmail.com>
wrote:

>
> If I perform 300 K MD simulation in pw.x, the wavefunction is at 300 K or
> just at 0K?
>

0K

>
> Can we add more K-point in MD simulation in pw.x instead of Gamma point?
>

yes, but typically one does MD in aperiodic systems described by large
supercells, so using more k-points than Gamma only is seldom useful

Paolo


>
> 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 22:33:04
> *收件人:* Quantum Espresso users Forum
> *主题:* Re: [QE-users] 答复: Magnetic moment and Spin polarization in cp.x
>
>
> No, it is a little more complex. AFAIK, you can perform
> spin-unrestricted fixed-occupation MD simulations (no smearing), or
> ensemble-DFT simulations. There are limitations in the latter case
> (BOMD only, CG diaginalization, ...), but I cannot provide further
> information because I've never used it. Flick through
> CPV/examples/example08 for details
> Best
> Giuseppe
>
> Quoting LEUNG Clarence <liangxy123 at hotmail.com>:
>
> > 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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> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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