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Next: 11.22 pt.s111.ml03.esm(Surface Nonmagnetism:表面非磁性) Up: 11 Sample Calculation Previous: 11.20 pb.s110.ml03(Surface Nonmagnetism:表面非磁性)

11.21 pb.s111.ml03(Surface Nonmagnetism:表面非磁性)

It is a calculation of the electronic state and the band dispersison in (111) plane of face-centered cubic lattice(fcc). Three atomic layers are calculated.

面心立方格子(fcc)の(111)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 (111) surface IBRAV=4
space group  
lattice constant $a=6.61437582$ a.u. $c/a=4.898979485566357$
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: 11.22 pt.s111.ml03.esm(Surface Nonmagnetism:表面非磁性) Up: 11 Sample Calculation Previous: 11.20 pb.s110.ml03(Surface Nonmagnetism:表面非磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)