Silicon Slab Structural Relaxation

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Contents

1 Diamond
- 1.1 Single Layer
  - 1.1.1 PBEsol
    - 1.1.1.1 Pair Distribution Functions

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
2

Pair Distribution Functions

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

Step	PDF
0
1
2
3
4

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