Specifying MAGMOM for AFM2 (111) plane of the NiO supercell
Posted: Wed May 20, 2026 3:50 pm
Hello, I have a question.
I am planning to model a NiO supercell, and I would like to know how important it is to obtain AFM1 and/or AFM2. If it is important to obtain AFM2 because this is what is observed in experiments, how do I specify the proper MAGMOM with respect to the Ni atom positions in the (111) plane? Do I have to check which atoms correspond to which coordinate and label them one by one? Are there any tools to assist with assigning the appropriate spins?
I have a POSCAR:
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Ni O
32 32How do I set the MAGMOM so that it reflects AFM2 properly? Here is an example of what I have done, but I doubt that this is AFM2:
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MAGMOM = 2.0 -2.0 ... 2.0 -2.0 32*0.0
(16 times repetitions of 2.0 -2.0) Thank you for your time!