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11.8 fe.bcc(Crystalline Magnetism:結晶磁性)
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11 Sample Calculation
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11.6 co.fcc(Crystalline Magnetism:結晶磁性)
11.7 co.hcp(Crystalline Magnetism:結晶磁性)
The bulk modulus is calculated as an example of hexagonal close-packed lattice(hcp).
六方最密格子(hcp)
の例として体積弾性率を計算する。
Property(性質)
crystal structure
hexagonal closed packed lattice
IBRAV=4
space group
No.194
lattice constant
a.u.,
xc potentail
CA-PZ(LSDA)
energy cut-offs
30 Ry, 250 Ry
k point sampling
Monkhost & Pack,
,
NKPT=150
Next:
11.8 fe.bcc(Crystalline Magnetism:結晶磁性)
Up:
11 Sample Calculation
Previous:
11.6 co.fcc(Crystalline Magnetism:結晶磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)