* 計算例: graphene [#x561467b] ** 計算条件 [#x813d6f7] - STATE 5.6.0 - Norm-conserving pseudopotential - PBE xc functional - energy cutoff: $8^2$ Ry, $20^2$ Ry ** 格子定数の決定 [#b00ff09f] #ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/energy_gra.png,center,nolink) 格子定数: 2.46362404 Å ||Bohr単位|Å単位|h |PBE |4.655538364|2.463604984| |vdW-DF1 |4.663851051|2.468003869| |rev-vdW-DF2|4.655149797|2.463399363| |optB86b-vdW|4.653886324|2.462730762|