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11.14 tl.hcp.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
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11 Sample Calculation
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11.12 pt.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
11.13 si.diamond.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
It is a test calculation of the Si crystal with the spin-orbit interaction.
スピン軌道相互作用を取り入れたシリコン結晶のチェック計算。
Property(性質)
crystal structure
diamond lattice
IBRAV=2
space group
lattice constant
10.26 a.u.
xc potentail
PW91
energy cut-offs
25 Ry, 150 Ry
k point sampling
Monkhost & Pack
,
NKPT=60
Next:
11.14 tl.hcp.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
Up:
11 Sample Calculation
Previous:
11.12 pt.fcc.so(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)