Silicon Slab Structural Relaxation

From William Parker Wiki
Revision as of 23:33, 6 September 2021 by EvanM (Talk | contribs)

Jump to: navigation, search

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 (cm-1) Lowest ω (cm-1)
0 - - -90.40389544 6.90e-05 0.010 -0.493665 -63.177
1 -0.526 0.254 0.000 1.0 -90.33443035 4.50e-05 0.000 -0.718166 -59.031
2 -0.001 -0.513 0.000 1.0 -90.40389384 6.00e-05 -0.000 -0.597389 -64.901
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 Si.PBEsol.1 ML.Fd-3m.buildin2.PDF.png
3
4
Phonon Bands and Density of States
Step Phonons
0
1 Si.PBEsol.1 ML.Fd-3m.buildin1.phonons.png
2 Si.PBEsol.1 ML.Fd-3m.buildin2.phonons.png
Retrieved from "https://williamparker.org/wiki/index.php?title=Silicon_Slab_Structural_Relaxation&oldid=64"