Silicon Slab Structural Relaxation

Diamond

Single Layer

Step	Displacement q (b1, b2, b3)	Build-in Factor	Total Energy (eV/atom)	Total Force (eV/Å/atom)	Cell Pressure (GPa)	Resulting Mean ω1 (THz)
0	-	-	-90.40389544	6.90e-05	0.010	-0.493665
1	-0.510 0.224 0.000	2.0	-90.40383384	1.85e-03	0.03	-0.603469
2	-0.510 0.224 0.000	3.0	-90.32054431	1.98e-03	-2.96	-1.18809
3	0.241 -0.475 0.000	2.0	-90.40388551	4.90e-05	0.000	-0.721381
4	-0.510 0.224 0.000	1.0	-90.40388552	7.80e-05	-0.01	-0.727365
5

Pair Distribution Functions

max7	buildin1	buildin2	buildin3	buildin4
celldm(1) = 10.383624	celldm(1) = 10.383624	celldm(1) = 10.383624
-1.88312005, 0.3279543, 10.18850117	-1.74902282 0.34899568 10.26696606	-1.21307207 -1.74352054 11.04130821
0.21413732 5.63198628 13.25787654	0.32032442 5.68006765 13.40047589	2.10358308 5.56847173 11.49515876
5.41505161 1.15781353 13.59935032	5.54935756 1.20568723 13.67679658	5.5521819 3.74684661 14.47954002
5.36943116 2.93765287 8.15649656	5.47879045 2.96313117 8.29400897	5.87775732 0.49488975 8.78971383
1.96708931 2.27280708 11.02079432	2.06776996 2.33190651 11.14231906	2.19363818 1.12970506 11.28067358
4.05816739 7.58542112 14.09855031	4.1872431 7.6226651 14.17736514	5.11364823 9.94778073 13.8750615
6.82128504 4.59206945 16.12137268	6.9197841 4.62039702 16.25711261	2.52782577 6.79555857 15.87718204
6.77202928 6.36786956 10.68751114	6.90963514 6.403177 10.78673497	6.35621187 4.73753987 10.21102013