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Next: 11.21 pb.s111.ml03(Surface Nonmagnetism:表面非磁性) Up: 11 Sample Calculation Previous: 11.19 pb.s001.ml04.so(Surface Noncollinear Magnetism:表面ノンコリニア磁性)

11.20 pb.s110.ml03(Surface Nonmagnetism:表面非磁性)

It is a calculation of the electronic state and the band dispersison in (110) plane of face-centered cubic lattice(fcc). Three atomic layers are calculated.

面心立方格子(fcc)の(110)面の電子状態計算とバンド分散の計算。3原子層の計算。


Property(性質)  
crystal structure fcc (110) surface IBRAV=8
space group  
lattice constant $a=6.6143$ a.u.$b/a=1.4142$ $c/a=3.5$
xc potentail CA-PZ(LSDA)
energy cut-offs 30 Ry, 300 Ry
k point sampling Monkhost & Pack $4\times4\times1$, NKPT=??


next up previous contents index
Next: 11.21 pb.s111.ml03(Surface Nonmagnetism:表面非磁性) Up: 11 Sample Calculation Previous: 11.19 pb.s001.ml04.so(Surface Noncollinear Magnetism:表面ノンコリニア磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)