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11.22 pt.s111.ml03.esm(Surface Nonmagnetism:表面非磁性)
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11 Sample Calculation
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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.u.
xc potentail
CA-PZ(LSDA)
energy cut-offs
30 Ry, 300 Ry
k point sampling
Monkhost & Pack
,
NKPT=??
Next:
11.22 pt.s111.ml03.esm(Surface Nonmagnetism:表面非磁性)
Up:
11 Sample Calculation
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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)