next up previous contents index
Next: 11.22 pt.s111.ml03.esm(表面非磁性) Up: 11 サンプル計算 Previous: 11.20 pb.s110.ml03(表面非磁性)

11.21 pb.s111.ml03(表面非磁性)

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。


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(表面非磁性) Up: 11 サンプル計算 Previous: 11.20 pb.s110.ml03(表面非磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)