celldm(i)的单位是Bohr(即原子单位制,原子单位制(英语:atomic unit,au)是原子物理学中的单位制)1 Bohr=5.291×10^11m=0.0529nm=52.9pm=0.529 angstrom 1 Bohr=0.529 angstrom 1 angstrom = 1.8903591682419658 Bohr # 这里简单换算一下 5.434 angtrom = 5.434 * 1.89 Bohr = 10.27026 Bohr 确定ATOMIC_POSITION...