PARA10: 0.1824 10.6966 2.7584 2.6686

The configuration of screw dislocation core and its strain distribution were shown above after minimization and 5000fs MD
It seems that the cohesive energy should be high to obtain good fitting

>> CalcForce(para,2.82,10,1)
1, -0.20033, -0.20033, -0.20033, -0.16365, -0.16365, -0.16365
2, 0.00000, 0.00000, 0.13389, -0.00000, -0.00000, 0.17747
3, -0.01955, -0.01955, 0.00000, -0.00874, -0.00874, 0.00000
4, 0.00000, 0.00000, -0.13389, -0.00000, -0.00000, -0.17747
5, -0.20033, -0.20033, 0.20033, -0.16365, -0.16365, 0.16365
6, 0.00000, 0.13389, 0.00000, -0.00000, 0.17747, -0.00000
7, -0.01955, 0.00000, -0.01955, -0.00874, 0.00000, -0.00874
8, 0.00000, -0.01429, -0.01429, -0.00000, -0.01850, -0.01850
9, -0.02339, 0.00000, 0.00000, -0.00000, 0.00000, 0.00000
10, 0.00000, -0.01429, 0.01429, -0.00000, -0.01850, 0.01850
11, -0.01955, 0.00000, 0.01955, -0.00874, 0.00000, 0.00874
12, 0.00000, -0.13389, 0.00000, -0.00000, -0.17747, -0.00000
13, -0.20033, 0.20033, -0.20033, -0.16365, 0.16365, -0.16365
14, 0.00000, 0.01429, -0.01429, -0.00000, 0.01850, -0.01850
15, -0.01955, 0.01955, 0.00000, -0.00874, 0.00874, 0.00000
16, 0.00000, 0.01429, 0.01429, -0.00000, 0.01850, 0.01850
17, -0.20033, 0.20033, 0.20033, -0.16365, 0.16365, 0.16365
18, 0.13389, 0.00000, 0.00000, 0.17747, -0.00000, -0.00000
19, 0.00000, -0.01955, -0.01955, 0.00000, -0.00874, -0.00874
20, -0.01429, 0.00000, -0.01429, -0.01850, -0.00000, -0.01850
21, 0.00000, -0.02339, 0.00000, 0.00000, -0.00000, 0.00000
22, -0.01429, 0.00000, 0.01429, -0.01850, -0.00000, 0.01850
23, 0.00000, -0.01955, 0.01955, 0.00000, -0.00874, 0.00874
24, -0.01429, -0.01429, 0.00000, -0.01850, -0.01850, -0.00000
25, 0.00000, 0.00000, -0.02339, 0.00000, 0.00000, -0.00000
26, 0.03201, 0.03201, 0.03201, -0.00675, -0.00675, -0.00675
27, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
28, 0.03201, 0.03201, -0.03201, -0.00675, -0.00675, 0.00675
29, 0.00000, 0.00000, 0.02339, 0.00000, 0.00000, 0.00000
30, -0.01429, 0.01429, 0.00000, -0.01850, 0.01850, -0.00000
31, 0.00000, 0.01955, -0.01955, 0.00000, 0.00874, -0.00874
32, 0.03201, -0.03201, 0.03201, -0.00675, 0.00675, -0.00675
33, 0.00000, 0.02339, 0.00000, 0.00000, 0.00000, 0.00000
34, 0.03201, -0.03201, -0.03201, -0.00675, 0.00675, 0.00675
35, 0.00000, 0.01955, 0.01955, 0.00000, 0.00874, 0.00874
36, -0.13389, 0.00000, 0.00000, -0.17747, -0.00000, -0.00000
37, 0.20033, -0.20033, -0.20033, 0.16365, -0.16365, -0.16365
38, 0.01429, 0.00000, -0.01429, 0.01850, -0.00000, -0.01850
39, 0.01955, -0.01955, 0.00000, 0.00874, -0.00874, 0.00000
40, 0.01429, 0.00000, 0.01429, 0.01850, -0.00000, 0.01850
41, 0.20033, -0.20033, 0.20033, 0.16365, -0.16365, 0.16365
42, 0.01429, -0.01429, 0.00000, 0.01850, -0.01850, -0.00000
43, 0.01955, 0.00000, -0.01955, 0.00874, 0.00000, -0.00874
44, -0.03201, 0.03201, 0.03201, 0.00675, -0.00675, -0.00675
45, 0.02339, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
46, -0.03201, 0.03201, -0.03201, 0.00675, -0.00675, 0.00675
47, 0.01955, 0.00000, 0.01955, 0.00874, 0.00000, 0.00874
48, 0.01429, 0.01429, 0.00000, 0.01850, 0.01850, -0.00000
49, 0.20033, 0.20033, -0.20033, 0.16365, 0.16365, -0.16365
50, -0.03201, -0.03201, 0.03201, 0.00675, 0.00675, -0.00675
51, 0.01955, 0.01955, 0.00000, 0.00874, 0.00874, 0.00000
52, -0.03201, -0.03201, -0.03201, 0.00675, 0.00675, 0.00675
53, 0.20033, 0.20033, 0.20033, 0.16365, 0.16365, 0.16365
>> CalcForce(para,2.8665,13,1)
1, -0.15115, -0.15115, -0.15115, -0.09516, -0.09516, -0.09516
2, 0.00000, 0.00000, 0.16742, -0.00000, -0.00000, 0.19630
3, -0.01250, -0.01250, 0.00000, -0.00852, -0.00852, 0.00000
4, 0.00000, 0.00000, -0.16742, -0.00000, -0.00000, -0.19630
5, -0.15115, -0.15115, 0.15115, -0.09516, -0.09516, 0.09516
6, 0.00000, 0.16742, 0.00000, -0.00000, 0.19630, -0.00000
7, -0.01250, 0.00000, -0.01250, -0.00852, 0.00000, -0.00852
8, 0.00000, -0.01480, -0.01480, -0.00000, -0.01810, -0.01810
9, -0.01507, 0.00000, 0.00000, -0.00000, 0.00000, 0.00000
10, 0.00000, -0.01480, 0.01480, -0.00000, -0.01810, 0.01810
11, -0.01250, 0.00000, 0.01250, -0.00852, 0.00000, 0.00852
12, 0.00000, -0.16742, 0.00000, -0.00000, -0.19630, -0.00000
13, -0.15115, 0.15115, -0.15115, -0.09516, 0.09516, -0.09516
14, 0.00000, 0.01480, -0.01480, -0.00000, 0.01810, -0.01810
15, -0.01250, 0.01250, 0.00000, -0.00852, 0.00852, 0.00000
16, 0.00000, 0.01480, 0.01480, -0.00000, 0.01810, 0.01810
17, -0.15115, 0.15115, 0.15115, -0.09516, 0.09516, 0.09516
18, 0.16742, 0.00000, 0.00000, 0.19630, -0.00000, -0.00000
19, 0.00000, -0.01250, -0.01250, 0.00000, -0.00852, -0.00852
20, -0.01480, 0.00000, -0.01480, -0.01810, -0.00000, -0.01810
21, 0.00000, -0.01507, 0.00000, 0.00000, -0.00000, 0.00000
22, -0.01480, 0.00000, 0.01480, -0.01810, -0.00000, 0.01810
23, 0.00000, -0.01250, 0.01250, 0.00000, -0.00852, 0.00852
24, -0.01480, -0.01480, 0.00000, -0.01810, -0.01810, -0.00000
25, 0.00000, 0.00000, -0.01507, 0.00000, 0.00000, -0.00000
26, 0.02364, 0.02364, 0.02364, -0.00662, -0.00662, -0.00662
27, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
28, 0.02364, 0.02364, -0.02364, -0.00662, -0.00662, 0.00662
29, 0.00000, 0.00000, 0.01507, 0.00000, 0.00000, 0.00000
30, -0.01480, 0.01480, 0.00000, -0.01810, 0.01810, -0.00000
31, 0.00000, 0.01250, -0.01250, 0.00000, 0.00852, -0.00852
32, 0.02364, -0.02364, 0.02364, -0.00662, 0.00662, -0.00662
33, 0.00000, 0.01507, 0.00000, 0.00000, 0.00000, 0.00000
34, 0.02364, -0.02364, -0.02364, -0.00662, 0.00662, 0.00662
35, 0.00000, 0.01250, 0.01250, 0.00000, 0.00852, 0.00852
36, -0.16742, 0.00000, 0.00000, -0.19630, -0.00000, -0.00000
37, 0.15115, -0.15115, -0.15115, 0.09516, -0.09516, -0.09516
38, 0.01480, 0.00000, -0.01480, 0.01810, -0.00000, -0.01810
39, 0.01250, -0.01250, 0.00000, 0.00852, -0.00852, 0.00000
40, 0.01480, 0.00000, 0.01480, 0.01810, -0.00000, 0.01810
41, 0.15115, -0.15115, 0.15115, 0.09516, -0.09516, 0.09516
42, 0.01480, -0.01480, 0.00000, 0.01810, -0.01810, -0.00000
43, 0.01250, 0.00000, -0.01250, 0.00852, 0.00000, -0.00852
44, -0.02364, 0.02364, 0.02364, 0.00662, -0.00662, -0.00662
45, 0.01507, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
46, -0.02364, 0.02364, -0.02364, 0.00662, -0.00662, 0.00662
47, 0.01250, 0.00000, 0.01250, 0.00852, 0.00000, 0.00852
48, 0.01480, 0.01480, 0.00000, 0.01810, 0.01810, -0.00000
49, 0.15115, 0.15115, -0.15115, 0.09516, 0.09516, -0.09516
50, -0.02364, -0.02364, 0.02364, 0.00662, 0.00662, -0.00662
51, 0.01250, 0.01250, 0.00000, 0.00852, 0.00852, 0.00000
52, -0.02364, -0.02364, -0.02364, 0.00662, 0.00662, 0.00662
53, 0.15115, 0.15115, 0.15115, 0.09516, 0.09516, 0.09516