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"<[email protected]> To: "Quantum ESPRESSO users Forum"<[email protected]>; Cc: "박기명"<[email protected]>; 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 > > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
