[QE-users] [starting_magnetization]

[박기명]

Then, if I run starting_magnetization on one atom, the remaining atoms will have the same result whether starting_magnetization is set to 0 or 1?

Thank you

Sincerely,
Gimyung Park
Yonsei University

-----Original Message-----
From: "Paolo Giannozzi"<paolo.giannozzi at uniud.it>
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Cc: "박기명"<knppkm at naver.com>;
Sent: 2024-12-29 (일) 00:28:34 (GMT+09:00)
Subject: Re: [QE-users] [starting_magnetization]



On 28/12/2024 14:59, 박기명 wrote:

> If starting_magnetization is set to a non-zero value for at least one
> atom, are the other atoms automatically assigned appropriate
> magnetization values?

starting_magnetization is used mostly to break the symmetry; sometimes
it can be used to "nudge" the magnetization towards a given magnetic
structure (e.g. antiferromagnetic, by setting opposite initial
magnetizations to two sublattices). Atoms for which no
starting_magnetization is set may also acquire a non-zero magnetization
if the system likes that.

Paolo

> Although the starting_magnetization for the remaining atoms seems to be
> set to 0, the calculation results show that non-zero magnetization
> values also appear for those atoms.
>
> Thank you
>
> Sincerely,
> Gimyung Park
> Yonsei University
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216

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