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Next: 11.20 pb.s110.ml03(Surface Nonmagnetism:表面非磁性) Up: 11 Sample Calculation Previous: 11.18 pb.s001.ml04(Surface Nonmagnetism:表面非磁性)

11.19 pb.s001.ml04.so(Surface Noncollinear Magnetism:表面ノンコリニア磁性)

It is a calculation of the electronic state and the band dispersison in (001) plane of face-centered cubic lattice (fcc) with the-spin orbit interaction. Four atomic layers are calculated.

スピン軌道相互作用を考慮した場合の面心立方格子(fcc)の(001)面の電子状態計算とバンド分散の計算。4原子層の計算。


Property(性質)  
crystal structure fcc (001) surface IBRAV=6
space group  
lattice constant $a=6.6143$ a.u. $c/a=4.949747$
xc potentail CA-PZ(LSDA)
energy cut-offs 30 Ry, 300 Ry
k point sampling Monkhost & Pack $16\times16\times1$, NKPT=??


next up previous contents index
Next: 11.20 pb.s110.ml03(Surface Nonmagnetism:表面非磁性) Up: 11 Sample Calculation Previous: 11.18 pb.s001.ml04(Surface Nonmagnetism:表面非磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)