11.16 femn(Crystalline Noncollinear Magnetism)

It is a test calculation which has the noncollinear magnetic state as the ground state. It is calculated with the cubic system. Spin-orbit interaction is not considered and GGA is used in this calculation. Additionally, the magnetic moment is free. If you perform this calculation with default cut-off, k-points sampling, et al., incorrect value is obtained. But because this is a test calculation, don't worry about it. Each unit cell has two iron atoms and two manganese atoms. In the ground state, the magnetic moment of two iron atoms are Ferro, and two manganese has a magnetic state which has a components of Antiferro to each other from the position where they are Antiferro to two iron atoms. The magnetic moment between the maganese is the noncollinear of about 150, but this value is inaccurate.

ノンコリニア磁性状態を基底状態にもつ、結晶のテスト計算。立方晶系での計算を行う。スピン軌道相互作用を考慮せず。 GGAでの計算。磁気モーメントはフリー。既定のcut-offやk点サンプリングのパラメータでは誤った基底状態を示して しまうが、テスト計算であるためやむを得ない。単位胞に2原子ずつあり、基底状態では、2つの鉄原子の磁気モーメント がFerro,2つのマンガンは、鉄に対してAntiferroの配置からマンガン同士にAntiferroの成分を持つような磁気構造である。 マンガン同士の磁気モーメントは、150度程度(この値は不正確)のノンコリニアである。

Property（性質）
crystal structure	simple cubic lattic IBRAV=1
space group
lattice constant	$a=6.80$ a.u.
xc potentail	PW91
energy cut-offs	25 Ry, 250 Ry
k point sampling	Monkhost & Pack $4\times4\times4$, NKPT=64