Difference between revisions of "Silicon Slab Structural Relaxation"

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(→‎Pair Distribution Functions)
(Removed erroneous data)
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===Single Layer===
 
===Single Layer===
  
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====PBEsol====
 
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Revision as of 14:55, 18 August 2021

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

aPBE = 5.495 Å ; rNN, bulk, PBE = 2.379 Å

Step PDF
0 Si.PBEsol.1 ML.Fd-3m.max7.PDF.png
1 Si.PBE.1 ML.Fm-3m.buildin1.PDF.png
2 Si.PBE.1 ML.Fm-3m.buildin2.PDF.png
3 Si.PBE.1 ML.Fm-3m.buildin3.PDF.png
4 Si.PBE.1 ML.Fm-3m.buildin4.PDF.png
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