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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)

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 $a=30.0$ a.u. $c/a=0.14718099993$ $c=4.42$ a.u.(2.34 Å)
xc potentail PW91
energy cut-offs 25 Ry, 250 Ry
k point sampling Monkhost & Pack $1\times1\times20$, NKPT=10


next up previous contents index
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)