1、POSCAR文件为O dimer in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)0.0 8.0 0.0 ! lattice vector a(2)0.0 0.0 8.0 ! lattice vector a(3)2 ! number of atomscart ! positions in cartesian coordinates0 0 0 ! first atom0 0 1.22 ! second atom将氧分子放在一个立方体中
3、KPOINTS文件为Gamma-point only0Monkhorst Pack1 1 10 0 0
5、计算过程如下，其中quantitiy trial-energy change是试验步骤中能量的改变
