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Next: 11.12 pt.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性) Up: 11 Sample Calculation Previous: 11.10 au.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)

11.11 pb.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)

It is a calculation of an equilibrium lattice constant and a bulk modulus when the spin-orbit interaction is considered.

スピン軌道相互作用を取り入れた場合の、平衡格子定数 と体積弾性率の計算。


Property(性質)  
crystal structure face centered lattice IBRAV=2
space group $F \frac{4_{1}}{d} \bar{3} \frac{2}{m}, O_{h}^{7}$
lattice constant 9.30 a.u.
xc potentail CA-PZ(LSDA)
energy cut-offs 40 Ry, 250 Ry
k point sampling Monkhost & Pack $10\times10\times10$, NKPT=110


next up previous contents index
Next: 11.12 pt.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性) Up: 11 Sample Calculation Previous: 11.10 au.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)