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 <[email protected]>:
On Fri, Jun 1, 2018 at 8:05 AM, LEUNG Clarence <[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]> 代表 Paolo
Giannozzi <[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]>
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
_______________________________________________
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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: <[email protected]>
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
