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11.26 n2.cluster.esm(Cluster Nonmagnetism:クラスタ非磁性)
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11 Sample Calculation
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11.24 c.nt.0700(One-Dimensional Nonmagnetism:1次元系非磁性)
11.25 c.nt.0707(One-Dimensional Nonmagnetism:1次元系非磁性)
It is calcualtion of armchair(7,7) carbon nanotubes (CNT)
. The dispersion relation is also calculated.
アームチェア(7,7)カーボンナノチューブ(CNT)
の電子状態計算を行う。分散関係も計算する。
Property(性質)
crystal structure
1 dimentional system
IBRAV=6
lattice constant
a.u.
a.u.(2.34 Å)
xc potentail
PW91
energy cut-offs
25 Ry, 250 Ry
k point sampling
Monkhost & Pack
,
NKPT=10
Next:
11.26 n2.cluster.esm(Cluster Nonmagnetism:クラスタ非磁性)
Up:
11 Sample Calculation
Previous:
11.24 c.nt.0700(One-Dimensional Nonmagnetism:1次元系非磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)