PARA9: 0.1582 11.3370 2.2247 2.9645

small lattice constant around 2.83A
The surface relaxation is not very significant, the strain distribution is quite reasonable
but, the forces are not fitted satisfactorily as below:

>> CalcForce(para,2.82,10,1)
1, -0.20033, -0.20033, -0.20033, -0.12431, -0.12431, -0.12431
2, 0.00000, 0.00000, 0.13389, -0.00000, -0.00000, 0.18795
3, -0.01955, -0.01955, 0.00000, -0.00850, -0.00850, 0.00000
4, 0.00000, 0.00000, -0.13389, -0.00000, -0.00000, -0.18795
5, -0.20033, -0.20033, 0.20033, -0.12431, -0.12431, 0.12431
6, 0.00000, 0.13389, 0.00000, -0.00000, 0.18795, -0.00000
7, -0.01955, 0.00000, -0.01955, -0.00850, 0.00000, -0.00850
8, 0.00000, -0.01429, -0.01429, -0.00000, -0.01844, -0.01844
9, -0.02339, 0.00000, 0.00000, -0.00000, 0.00000, 0.00000
10, 0.00000, -0.01429, 0.01429, -0.00000, -0.01844, 0.01844
11, -0.01955, 0.00000, 0.01955, -0.00850, 0.00000, 0.00851
12, 0.00000, -0.13389, 0.00000, -0.00000, -0.18795, -0.00000
13, -0.20033, 0.20033, -0.20033, -0.12431, 0.12431, -0.12431
14, 0.00000, 0.01429, -0.01429, -0.00000, 0.01844, -0.01844
15, -0.01955, 0.01955, 0.00000, -0.00850, 0.00851, 0.00000
16, 0.00000, 0.01429, 0.01429, -0.00000, 0.01844, 0.01844
17, -0.20033, 0.20033, 0.20033, -0.12431, 0.12431, 0.12431
18, 0.13389, 0.00000, 0.00000, 0.18795, -0.00000, -0.00000
19, 0.00000, -0.01955, -0.01955, 0.00000, -0.00850, -0.00850
20, -0.01429, 0.00000, -0.01429, -0.01844, -0.00000, -0.01844
21, 0.00000, -0.02339, 0.00000, 0.00000, -0.00000, 0.00000
22, -0.01429, 0.00000, 0.01429, -0.01844, -0.00000, 0.01844
23, 0.00000, -0.01955, 0.01955, 0.00000, -0.00850, 0.00851
24, -0.01429, -0.01429, 0.00000, -0.01844, -0.01844, -0.00000
25, 0.00000, 0.00000, -0.02339, 0.00000, 0.00000, -0.00000
26, 0.03201, 0.03201, 0.03201, -0.00689, -0.00689, -0.00689
27, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
28, 0.03201, 0.03201, -0.03201, -0.00689, -0.00689, 0.00689
29, 0.00000, 0.00000, 0.02339, 0.00000, 0.00000, 0.00000
30, -0.01429, 0.01429, 0.00000, -0.01844, 0.01844, -0.00000
31, 0.00000, 0.01955, -0.01955, 0.00000, 0.00851, -0.00850
32, 0.03201, -0.03201, 0.03201, -0.00689, 0.00689, -0.00689
33, 0.00000, 0.02339, 0.00000, 0.00000, 0.00000, 0.00000
34, 0.03201, -0.03201, -0.03201, -0.00689, 0.00689, 0.00689
35, 0.00000, 0.01955, 0.01955, 0.00000, 0.00851, 0.00851
36, -0.13389, 0.00000, 0.00000, -0.18795, -0.00000, -0.00000
37, 0.20033, -0.20033, -0.20033, 0.12431, -0.12431, -0.12431
38, 0.01429, 0.00000, -0.01429, 0.01844, -0.00000, -0.01844
39, 0.01955, -0.01955, 0.00000, 0.00851, -0.00850, 0.00000
40, 0.01429, 0.00000, 0.01429, 0.01844, -0.00000, 0.01844
41, 0.20033, -0.20033, 0.20033, 0.12431, -0.12431, 0.12431
42, 0.01429, -0.01429, 0.00000, 0.01844, -0.01844, -0.00000
43, 0.01955, 0.00000, -0.01955, 0.00851, 0.00000, -0.00850
44, -0.03201, 0.03201, 0.03201, 0.00689, -0.00689, -0.00689
45, 0.02339, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
46, -0.03201, 0.03201, -0.03201, 0.00689, -0.00689, 0.00689
47, 0.01955, 0.00000, 0.01955, 0.00851, 0.00000, 0.00851
48, 0.01429, 0.01429, 0.00000, 0.01844, 0.01844, -0.00000
49, 0.20033, 0.20033, -0.20033, 0.12431, 0.12431, -0.12431
50, -0.03201, -0.03201, 0.03201, 0.00689, 0.00689, -0.00689
51, 0.01955, 0.01955, 0.00000, 0.00851, 0.00851, 0.00000
52, -0.03201, -0.03201, -0.03201, 0.00689, 0.00689, 0.00689
53, 0.20033, 0.20033, 0.20033, 0.12431, 0.12431, 0.12431
>> CalcForce(para,2.8665,13,1)
1, -0.15115, -0.15115, -0.15115, -0.05885, -0.05885, -0.05885
2, 0.00000, 0.00000, 0.16742, -0.00000, -0.00000, 0.20275
3, -0.01250, -0.01250, 0.00000, -0.00826, -0.00826, 0.00000
4, 0.00000, 0.00000, -0.16742, -0.00000, -0.00000, -0.20275
5, -0.15115, -0.15115, 0.15115, -0.05885, -0.05885, 0.05885
6, 0.00000, 0.16742, 0.00000, -0.00000, 0.20275, -0.00000
7, -0.01250, 0.00000, -0.01250, -0.00826, 0.00000, -0.00826
8, 0.00000, -0.01480, -0.01480, -0.00000, -0.01799, -0.01799
9, -0.01507, 0.00000, 0.00000, -0.00000, 0.00000, 0.00000
10, 0.00000, -0.01480, 0.01480, -0.00000, -0.01799, 0.01799
11, -0.01250, 0.00000, 0.01250, -0.00826, 0.00000, 0.00826
12, 0.00000, -0.16742, 0.00000, -0.00000, -0.20275, -0.00000
13, -0.15115, 0.15115, -0.15115, -0.05885, 0.05885, -0.05885
14, 0.00000, 0.01480, -0.01480, -0.00000, 0.01799, -0.01799
15, -0.01250, 0.01250, 0.00000, -0.00826, 0.00826, 0.00000
16, 0.00000, 0.01480, 0.01480, -0.00000, 0.01799, 0.01799
17, -0.15115, 0.15115, 0.15115, -0.05885, 0.05885, 0.05885
18, 0.16742, 0.00000, 0.00000, 0.20275, -0.00000, -0.00000
19, 0.00000, -0.01250, -0.01250, 0.00000, -0.00826, -0.00826
20, -0.01480, 0.00000, -0.01480, -0.01799, -0.00000, -0.01799
21, 0.00000, -0.01507, 0.00000, 0.00000, -0.00000, 0.00000
22, -0.01480, 0.00000, 0.01480, -0.01799, -0.00000, 0.01799
23, 0.00000, -0.01250, 0.01250, 0.00000, -0.00826, 0.00826
24, -0.01480, -0.01480, 0.00000, -0.01799, -0.01799, -0.00000
25, 0.00000, 0.00000, -0.01507, 0.00000, 0.00000, -0.00000
26, 0.02364, 0.02364, 0.02364, -0.00675, -0.00675, -0.00675
27, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
28, 0.02364, 0.02364, -0.02364, -0.00675, -0.00675, 0.00675
29, 0.00000, 0.00000, 0.01507, 0.00000, 0.00000, 0.00000
30, -0.01480, 0.01480, 0.00000, -0.01799, 0.01799, -0.00000
31, 0.00000, 0.01250, -0.01250, 0.00000, 0.00826, -0.00826
32, 0.02364, -0.02364, 0.02364, -0.00675, 0.00675, -0.00675
33, 0.00000, 0.01507, 0.00000, 0.00000, 0.00000, 0.00000
34, 0.02364, -0.02364, -0.02364, -0.00675, 0.00675, 0.00675
35, 0.00000, 0.01250, 0.01250, 0.00000, 0.00826, 0.00826
36, -0.16742, 0.00000, 0.00000, -0.20275, -0.00000, -0.00000
37, 0.15115, -0.15115, -0.15115, 0.05885, -0.05885, -0.05885
38, 0.01480, 0.00000, -0.01480, 0.01799, -0.00000, -0.01799
39, 0.01250, -0.01250, 0.00000, 0.00826, -0.00826, 0.00000
40, 0.01480, 0.00000, 0.01480, 0.01799, -0.00000, 0.01799
41, 0.15115, -0.15115, 0.15115, 0.05885, -0.05885, 0.05885
42, 0.01480, -0.01480, 0.00000, 0.01799, -0.01799, -0.00000
43, 0.01250, 0.00000, -0.01250, 0.00826, 0.00000, -0.00826
44, -0.02364, 0.02364, 0.02364, 0.00675, -0.00675, -0.00675
45, 0.01507, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000
46, -0.02364, 0.02364, -0.02364, 0.00675, -0.00675, 0.00675
47, 0.01250, 0.00000, 0.01250, 0.00826, 0.00000, 0.00826
48, 0.01480, 0.01480, 0.00000, 0.01799, 0.01799, -0.00000
49, 0.15115, 0.15115, -0.15115, 0.05885, 0.05885, -0.05885
50, -0.02364, -0.02364, 0.02364, 0.00675, 0.00675, -0.00675
51, 0.01250, 0.01250, 0.00000, 0.00826, 0.00826, 0.00000
52, -0.02364, -0.02364, -0.02364, 0.00675, 0.00675, 0.00675
53, 0.15115, 0.15115, 0.15115, 0.05885, 0.05885, 0.05885