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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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