Dear Paolo，
Thanks for your reply. It that any simulation perform non-zero K wavefunction? Clarence ________________________________ 发件人: users <[email protected]> 代表 Paolo Giannozzi <[email protected]> 发送时间: 2018年6月1日 14:18:28 收件人: Quantum Espresso users Forum 主题: Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x On Fri, Jun 1, 2018 at 8:05 AM, LEUNG Clarence <[email protected]<mailto:[email protected]>> wrote: The wavefunction in cp.x is at 300K or at 0K? Also OK (but not exactly on the ground state): the electron dynamics in CP is fictitious, it is not a real dynamics. Can we use the projwfx. to project the wavefunction from cp.x? yes, it should work Paolo Thanks very much. Clarence ________________________________ 发件人: users <[email protected]<mailto:[email protected]>> 代表 Paolo Giannozzi <[email protected]<mailto:[email protected]>> 发送时间: 2018年6月1日 13:46:41 收件人: Quantum Espresso users Forum 主题: Re: [QE-users] 答复: 答复: Magnetic moment and Spin polarization in cp.x On Fri, Jun 1, 2018 at 5:07 AM, LEUNG Clarence <[email protected]<mailto:[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]<mailto:[email protected]>> 代表 Giuseppe Mattioli <[email protected]<mailto:[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]<mailto:[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]<mailto:[email protected]>> > 代表 Giuseppe > Mattioli <[email protected]<mailto:[email protected]>> > 发送时间: 2018年5月31日 21:35:47 > 收件人: [email protected]<mailto:[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]<mailto:[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]<mailto:[email protected]>> > > _______________________________________________ > users mailing list > [email protected]<mailto:[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]<mailto:[email protected]>> _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected]<mailto:[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 _______________________________________________ users mailing list [email protected]<mailto:[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
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
