[QE-users] [starting_magnetization]

[Paolo Giannozzi]

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 users at lists.quantum-espresso.org
> 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