Difference between revisions of "Silicon Slab Structural Relaxation"

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(→‎Single Layer)
(→‎Pair Distribution Functions: Added links to PDF images)
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! celldm(1) = 10.383624
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Revision as of 14:36, 6 August 2021

Diamond

Single Layer

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 -0.510 0.224 0.000 2.0 -90.40383384 1.85e-03 0.03 -0.603469
2 -0.510 0.224 0.000 3.0 -90.32054431 1.98e-03 -2.96 -1.18809
3 0.241 -0.475 0.000 2.0 -90.40388551 4.90e-05 0.000 -0.721381
4 -0.510 0.224 0.000 1.0 -90.40388552 7.80e-05 -0.01 -0.727365
5

Pair Distribution Functions

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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