Silicon Slab Structural Relaxation

Diamond

Single Layer

PBEsol

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	-0.526 0.254 0.000	1.0	-90.33443035	4.50e-05	0.000	-0.718166
2

Pair Distribution Functions

a_PBE = 5.495 Å ; r_{NN, bulk, PBE} = 2.379 Å

Step	PDF
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