11.14 tl.hcp.so(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)

It is a calculation which lattice constants $a$ and $c$ are optimized as an example of hexagonal close-packed lattice(hcp). Because the electronic state calculation is performed 25 times with the spin-orbit interaction, it takes longer calculation time.

六方最密格子(hcp)の例として、格子定数$a, c$を最適化する計算。 スピン軌道相互作用を考慮して、電子状態計算を25回計算することになるので計算時間を要する。

Proprety（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	$a=6.479$ a.u., $c/a=1.5736$
xc potentail	CA-PZ(LSDA)
energy cut-offs	30 Ry, 300 Ry
k point sampling	Monkhost & Pack, $12\times12\times12$, NKPT=252