On Fri, Jun 1, 2018 at 5:07 AM, LEUNG Clarence <[email protected]> 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 <[email protected]> 代表 Giuseppe > Mattioli <[email protected]> > *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 <[email protected]>: > > > 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 > > > > 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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