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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 $P \frac{6_{3}}{m} \frac{2}{m} \frac{2}{c}, D_{6h}^{4}$
lattice constant $a=4.62$ a.u., $c/a=1.614$
xc potentail CA-PZ(LSDA)
energy cut-offs 30 Ry, 250 Ry
k point sampling Monkhost & Pack, $10\times10\times10$, NKPT=150


next up previous contents index
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)