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Next: 11.5 ti.hcp(Crystalline Nonmagnetism：結晶非磁性) Up: 11 Sample Calculation Previous: 11.3 si.k.4spin(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)

11.4 graphite(Crystalline Nonmagnetism：結晶非磁性)

The band calculation of the graphite is performed. Dispersion relations are described.

黒鉛(graphite)のバンド計算を行う。分散関係を描く。


Property（性質）  
crystal structure hexagonal lattice IBRAV=4
space group ????
lattice constant $a=4.65$ a.u., $c/a=2.765$
xc potentail PW91
energy cut-offs 25 Ry, 250 Ry
k point sampling Monkhost & Pack, $8\times8\times4$, NKPT=40

next up previous contents index
Next: 11.5 ti.hcp(Crystalline Nonmagnetism：結晶非磁性) Up: 11 Sample Calculation Previous: 11.3 si.k.4spin(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)