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

[Giuseppe Mattioli]

Dear Clarence

>> Can we use the projwfx. to project the wavefunction from cp.x?

I've no recent information, but it used to be tricky in some cases  
(e.g., DFT+U). Look first into the
CPV/examples/Restart_example directory and perform simple tests by  
using something similar to your actual setup.

HTH
Giuseppe

Quoting Paolo Giannozzi <p.giannozzi at gmail.com>:

> On Fri, Jun 1, 2018 at 8:05 AM, LEUNG Clarence <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> 代表 Paolo
>> Giannozzi <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>
>> 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>
>> >
>> > _______________________________________________
>> > users mailing list
>> > 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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>>
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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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>>
>
>
>
> --
> 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



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>