[CP2K-user] [CP2K:18864] How to correctly set magnetization in CP2K

[Krack Matthias]

Dear Diego

Both keywords can be used to define the initial atomic states and the total magnetization of the system in conjunction with the MULTIPLICITY keyword. The &BS section provides a more detailed (orbital resolved) control.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Diego López <diegolopal at gmail.com>
Date: Monday, 29 May 2023 at 17:25
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18863] How to correctly set magnetization in CP2K
Dear CP2k users, I am interested on the study of Y3Fe5O12 and now I am trying to set the adequate magnetization for Fe atoms. The unit cell has 40 Fe atoms and the magnetic ground state experimentally observed is ferrimagnetic (24 Fe atoms spin up and 16 Fe atoms spin down).

Which is the proper way to specify the magnetization of the system? &MAGNETIZATION or &BS? Are they compatible? How would be the &BS specification for this case?

Thanks in advanced.

Regards,
Diego
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