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11.6 co.fcc(Crystalline Magnetism:結晶磁性)

The bulk modulus of face-centered cubic lattice(fcc) is calculated. If you increse the energy cut-off until 60Ry, a result of the converged bulk modulus is obtained.

面心立方格子(fcc)での体積弾性率を計算する。 エネルギーカットオフを60Ryまで上げると体積弾性率が収束している結果が得られている。


Property(性質)  
crystal structure face centered cubic lattic IBRAV=2
space group $F \frac{4_{1}}{d} \bar{3} \frac{2}{m}, O_{h}^{7}$
lattice constant 6.532 a.u.
xc potentail CA-PZ(LSDA)
energy cut-offs 30 Ry, 250 Ry
k point sampling Monkhost & Pack $12\times12\times12$, NKPT=182


next up previous contents index
Next: 11.7 co.hcp(Crystalline Magnetism:結晶磁性) Up: 11 Sample Calculation Previous: 11.5 ti.hcp(Crystalline Nonmagnetism:結晶非磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)