I have one query about the NiO structure. As per the literature, NiO is a rocksalt type of structure ( NaCl type) and exhibits an antiferromagnetic ordering of type-II cubic (fcc). I considered the same structure in my calculations and found that the FM state is more stable instead of AFM. After searching on vaspwiki (vasp.at-wiki-index.php-NiO), I found that the rhombohedral structure (a=b=c, alpha=beta=gamma= 33.5573) of NiO is considered. I tried with the rhombohedral structure of NiO and found the AFM state is more stable. I am not able to understand which structure I should consider for further studies. Also, I found in the cubic structure, type-II AFM ordering is not possible to obtain. In this case, how do we justify our experimental results corresponding to cubic NiO if one is considering the rhombohedral structure? If anyone is familiar with this, please suggest.



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