目录
结构优化
输入文件
O_2 的 POSCAR 文件
输入命令创建并打开名称为“O2_mol”的文件
>>vi O2_mol在vi编辑器中输入氧气分子的POSCAR
这里把其中一个O原子放在原点，另一个O原子放在x轴。
为了防止分子整体运动，将第一个原子固定，第二个原子只放开O-O键所在的Z方向
O2_mol #名称
1.0 #缩放系数
10.0 0.0 0.0 #晶格参数
0.0 10.0 0.0
0.0 0.0 10.0
O #元素
2 #原子个数
Selective #表示要固定原子坐标
Direct #采用相对坐标系
0.5 0.5 0.5 F F F #原子坐标(x,y,z)
0.5 0.5 0.623 F F T #F表示不弛豫，T表示弛豫
vaspkit获取KPOINTS、POTCAR
用vaspkit生成KPOINTS文件，选择Monkhorst-Pack采样，采样点选1
vaspkit会同时生成POTCAR、INCAR、SYMMETRY
K-Spacing Value to Generate K-Mesh: 1.000
0
Monkhorst-Pack
1 1 1
0.0 0.0 0.0INCAR
删除vaspkit得到的INCAR文件，选择自己写。
首先确定截断能ENCUT大小：在文件夹下执行：grep ENMAX POTCAR
可以得到：ENMAX = 400.000; ENMIN = 300.000 eV
截断能通常取ENMAX的1.2倍，由于是简单分子，这里直接选ENMAX的值作为截断能
>>grep ENMAX POTCAR
ENMAX = 400.000; ENMIN = 300.000 eV
vi编辑INCAR：
Global
ISTART = 0
ICHARG = 2
ISPIN = 2 #自旋极化
ENCUT = 400
PREC = Normal
LREAL = Auto
ALGO = Fast
LWAVE = .FALSE.
LCHARG = .FALSE.
Electronic Relaxation
EDIFF = 1E-04
NELM = 60
NELMIN = 4
MAGMON = 2*1
Ionic Relaxation
EDIFFG = -0.01
NSW = 20
IBRION = 2
POTIM = 0.3
其中ISPIN=2，氧气分子中存在自旋极化
输出文件
将任务提交的服务器计算，得到输出文件
OUTCAR
首先进行收敛判断：执行 grep required OUTCAR
>>grep required OUTCAR
reached required accuracy - stopping structural energy minimisation出现reached required accuracy ...说明计算收敛，计算结果可用；如果没有搜索结果，检查输入文件，在当前计算结果基础上继续计算。
查询体系能量：执行grep without OUTCAR | tail -1
>>grep without OUTCAR | tail -1
energy without entropy= -9.84707376 energy(sigma->0) = -9.83934322其中energy(sigma->0) = -9.83934322
得到在当前计算环境下氧气分子的内能为 E = -9.84 eV
CONTCAR
查看CONTCAR文件：cat CONTCAR
>>cat CONTCAR
O2_mol
1.00000000000000
10.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.0000000000000000
O
2
Selective dynamics
Direct
0.5000000000000000 0.5000000000000000 0.5000000000000000 F F F
0.5000000000000000 0.5000000000000000 0.6234240020822508 F F T
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00可以看出第二个原子的z坐标发生了变化，可以计算出优化后O-O键长：(0.623424-0.500000)*10=1.23424 (\AA)，文献中O=O键长为1.21(\AA)
相对误差：2.0%
静态自洽
输入文件
POSCAR
将结构优化得到的CONTCAR文件复制过来作为POSCAR
INCAR
对结构优化的INCAR 文件进行修改，关键参数是IBRION=-1：
Global
ISTART = 0
ICHARG = 2
ISPIN = 2
ENCUT = 400
PREC = Normal
LREAL = Auto
ALGO = Fast
LWAVE = .TRUE. #
LCHARG = .TRUE. #
Electronic Relaxation
EDIFF = 1E-04
NELM = 60
NELMIN = 4
MAGMON = 2*1
Ionic Relaxation
EDIFFG = -0.02
NSW = 0
IBRION = -1 #
ISIF = 2计算结果
>>cat EIGENVAL
2 2 1 2
0.5000000E+03 0.1000000E-08 0.1000000E-08 0.1000000E-08 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
12 1 128
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
1 -32.466354 -31.240306 1.000000 1.000000
2 -20.603014 -18.806641 1.000000 1.000000
3 -13.364478 -12.436932 1.000000 1.000000
4 -13.212806 -11.369875 1.000000 1.000000
5 -13.212806 -11.369875 1.000000 1.000000
6 -6.896125 -4.623508 1.000000 -0.000000
7 -6.896125 -4.623508 1.000000 -0.000000
8 -0.423431 -0.323174 0.000000 0.000000
9 0.790462 1.042555 0.000000 0.000000
10 0.999491 1.115403 0.000000 0.000000
11 1.027759 1.142198 0.000000 0.000000
12 1.027759 1.142198 0.000000 0.000000
13 1.168940 1.217988 0.000000 0.000000
14 1.266932 1.315419 0.000000 0.000000
15 1.951189 2.234144 0.000000 0.000000
16 2.417346 2.528877 0.000000 0.000000
17 2.417346 2.528877 0.000000 0.000000
18 2.529798 2.608132 0.000000 0.000000
19 2.576685 2.692296 0.000000 0.000000
20 2.576685 2.721570 0.000000 0.000000
21 2.646196 2.721570 0.000000 0.000000
22 2.691596 2.732358 0.000000 0.000000
23 2.720148 2.771812 0.000000 0.000000
24 2.754970 2.838361 0.000000 0.000000
25 2.813051 2.838361 0.000000 0.000000
26 2.813051 2.846546 0.000000 0.000000
27 3.440165 3.827558 0.000000 0.000000
28 4.042673 4.163873 0.000000 0.000000
29 4.042673 4.172084 0.000000 0.000000
30 4.128097 4.172084 0.000000 0.000000
31 4.148399 4.225850 0.000000 0.000000
32 4.169715 4.225850 0.000000 0.000000
33 4.169715 4.251374 0.000000 0.000000
34 4.268492 4.323360 0.000000 0.000000
35 4.570055 5.063760 0.000000 0.000000
36 5.144770 5.255890 0.000000 0.000000
37 5.347808 5.440121 0.000000 0.000000
38 5.538022 5.646439 0.000000 0.000000
39 5.538023 5.646439 0.000000 0.000000
40 5.644933 5.716079 0.000000 0.000000
41 5.873344 5.944084 0.000000 0.000000
42 6.489919 6.599670 0.000000 0.000000
43 6.648042 6.743425 0.000000 0.000000
44 6.677504 6.759802 0.000000 0.000000
45 6.867677 7.025972 0.000000 0.000000
46 6.902618 7.025973 0.000000 0.000000
47 6.902618 7.028966 0.000000 0.000000
48 6.914086 7.055704 0.000000 0.000000
49 6.914086 7.055704 0.000000 0.000000
50 7.028354 7.114064 0.000000 0.000000
51 7.028352 7.126874 0.000000 0.000000
52 7.045069 7.126873 0.000000 0.000000
53 7.135563 7.228966 0.000000 0.000000
54 7.135563 7.228969 0.000000 0.000000
55 7.193384 7.276930 0.000000 0.000000
56 7.229894 7.277045 0.000000 0.000000
57 7.250421 7.299470 0.000000 0.000000
58 7.250421 7.299469 0.000000 0.000000
59 7.258793 7.308485 0.000000 0.000000
60 7.300665 7.319255 0.000000 0.000000
61 7.339617 7.362825 0.000000 0.000000
62 7.339617 7.362825 0.000000 0.000000
63 7.361526 7.376065 0.000000 0.000000
64 7.422853 7.530570 0.000000 0.000000
65 7.732905 7.806193 0.000000 0.000000
66 8.176486 8.344351 0.000000 0.000000
67 8.280896 8.376435 0.000000 0.000000
68 8.355104 8.506465 0.000000 0.000000
69 8.355104 8.506465 0.000000 0.000000
70 8.498178 8.603597 0.000000 0.000000
71 8.498177 8.608612 0.000000 0.000000
72 8.525222 8.608614 0.000000 0.000000
73 8.551248 8.612207 0.000000 0.000000
74 8.562118 8.643382 0.000000 0.000000
75 8.636584 8.698254 0.000000 0.000000
76 8.682227 8.746054 0.000000 0.000000
77 8.682227 8.746054 0.000000 0.000000
78 8.714417 8.750786 0.000000 0.000000
79 8.714417 8.750786 0.000000 0.000000
80 8.740460 8.796531 0.000000 0.000000
81 8.740460 8.796531 0.000000 0.000000
82 8.752400 8.797859 0.000000 0.000000
83 8.752400 8.814271 0.000000 0.000000
84 8.764912 8.814273 0.000000 0.000000
85 8.768017 8.828304 0.000000 0.000000
86 8.771132 8.828360 0.000000 0.000000
87 8.822826 8.862228 0.000000 0.000000
88 9.103356 9.269288 0.000000 0.000000
89 9.432250 9.530853 0.000000 0.000000
90 11.089851 11.179271 0.000000 0.000000
91 11.314671 11.395465 0.000000 0.000000
92 11.314671 11.395466 0.000000 0.000000
93 11.353044 11.487240 0.000000 0.000000
94 11.446692 11.525025 0.000000 0.000000
95 11.475728 11.544885 0.000000 0.000000
96 11.608592 11.692176 0.000000 0.000000
97 11.608592 11.692176 0.000000 0.000000
98 11.665888 11.777773 0.000000 0.000000
99 11.665904 11.777773 0.000000 0.000000
100 11.905000 11.962812 0.000000 0.000000
101 11.932741 12.025308 0.000000 0.000000
102 12.173418 12.333987 0.000000 0.000000
103 12.484084 12.629642 0.000000 0.000000
104 12.520393 12.647841 0.000000 0.000000
105 12.675554 12.779452 0.000000 0.000000
106 12.675816 12.779711 0.000000 0.000000
107 12.868367 12.977201 0.000000 0.000000
108 12.881819 13.004058 0.000000 0.000000
109 12.881820 13.031793 0.000000 0.000000
110 12.890754 13.031795 0.000000 0.000000
111 12.976776 13.058370 0.000000 0.000000
112 13.020667 13.073157 0.000000 0.000000
113 13.068360 13.147468 0.000000 0.000000
114 13.085874 13.148045 0.000000 0.000000
115 13.086479 13.172729 0.000000 0.000000
116 13.162487 13.220243 0.000000 0.000000
117 13.175092 13.220259 0.000000 0.000000
118 13.175096 13.223406 0.000000 0.000000
119 13.176708 13.233428 0.000000 0.000000
120 13.202518 13.283482 0.000000 0.000000
121 13.207041 13.302120 0.000000 0.000000
122 13.208581 13.302744 0.000000 0.000000
123 13.261589 13.305808 0.000000 0.000000
124 13.266725 13.310638 0.000000 0.000000
125 13.266752 13.317351 0.000000 0.000000
126 13.269550 13.317394 0.000000 0.000000
127 13.273514 13.327213 0.000000 0.000000
128 13.352752 13.431481 0.000000 0.000000静态自洽计算后的文件我其实不知道要进行什么分析，但是可以作为下一步自旋电荷、差分电荷和态密度的计算基础。
https://blog.csdn.net/Dr_Carrot/article/details/135690536欢迎大家批评指正、交流学习！
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