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]>
_______________________________________________
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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
