Difference between revisions of "Silicon Slab Structural Relaxation"

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====PBEsol====
 
====PBEsol====
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=====Relaxation Quality Parameters=====
 
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=====Phonon Bands and Density of States=====
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Revision as of 15:19, 26 August 2021

Diamond

Single Layer

PBEsol

Relaxation Quality Parameters
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) Lowest ω (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

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

Step PDF
0 Si.PBEsol.1 ML.Fd-3m.max7.PDF.png
1 Si.PBEsol.1 ML.Fd-3m.buildin1.PDF.png
2
3
4
Phonon Bands and Density of States
Step Phonons
0
1 Si.PBEsol.1 ML.Fd-3m.buildin1.phonons.png
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