[CP2K-user] [CP2K:18863] How to correctly set magnetization in CP2K

Diego López diegolopal at gmail.com
Mon May 29 15:25:09 UTC 2023

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. 


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