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.u. |
xc potentail | CA-PZ(LSDA) |
energy cut-offs | 30 Ry, 300 Ry |
k point sampling | Monkhost & Pack
, NKPT=?? |