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

[LEUNG Clarence]

Dear Paolo，


Thanks for your reply.


It that any simulation perform non-zero K wavefunction?


Clarence

________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.giannozzi at gmail.com>
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 <liangxy123 at hotmail.com<mailto:liangxy123 at hotmail.com>> 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 <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> 代表 Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>>
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 <liangxy123 at hotmail.com<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> 代表 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it<mailto: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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> 代表 Giuseppe
> Mattioli <giuseppe.mattioli at ism.cnr.it<mailto: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<mailto: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<mailto: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<mailto:giuseppe.mattioli at ism.cnr.it>>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org<mailto: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<mailto:giuseppe.mattioli at ism.cnr.it>>

_______________________________________________
users mailing list
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

_______________________________________________
users mailing list
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180601/8fcdd3e4/attachment.html>