Difference between revisions of "Silicon Slab Structural Relaxation"

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Revision as of 08:56, 16 March 2022

Diamond

Single Layer

PBE

Pair Distribution Functions
PDF
Si.PBE.2 ML.Fd-3m.PDF.png


Phonon Bands and Density of States
Phonons
Si.PBE.2 ML.Fd-3m.phonons.png

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 9 (-0.526 0.254 0.000) 1.0 -90.33443035 4.50e-05 0.000 -0.718166 -59.031
2 3 (-0.001 -0.513 0.000) 1.0 -90.40389384 6.00e-05 -0.000 -0.597389 -64.901
3 9 (-0.510 0.223 0.000) 1.0 -90.39834846 4.50e-05 -0.010 0.839677 -13.822794
4 9 (-0.477 0.352 0.000) 1.0 -90.37901909 5.20e-05 -0.010 -0.181455 -42.396192
5 10 (-0.492 -0.709 0.000) 1.0 -90.47275885 4.10e-05 -0.050 -0.615533 -91.254540
6 10 (-0.610 -0.836 0.000) 1.0 -90.47274746 4.00e-05 -0.050 -0.638118 -90.184907
7 10 (-0.610 -0.836 0.000) 1.0 -90.40487079 4.30e-05 -0.030 0.869615 -17.865773
8 1 (0.000 0.000 0.000) 1.0 -90.40486887 4.80e-05 -0.020 0.901969 -17.314176
9 4 (0.236 0.0193 0.000) 1.0 -90.41832411 4.90e-05 -0.130 0.187767 -27.658783
10 4 (0.273 0.0425 0.000) 1.0 -90.41833588 4.70e-05 -0.110 0.260652 -26.044145
11 1 (0.000 0.000 0.000) 1.0 -90.41835466 4.40e-05 -0.110 0.536324 -21.519492
12 4 (0.273 0.0427 0.000) 1.0 -90.41833514 5.20e-05 -0.130 0.486934 -20.474298
13 4 (0.273 0.0427 0.000) 1.0
Pair Distribution Functions

aPBEsol = 5.495 Å ; rNN, bulk, PBEsol = 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 Si.PBEsol.1 ML.Fd-3m.buildin3.PDF.png
4 Si.PBEsol.1 ML.Fd-3m.buildin4.PDF.png
5 Si.PBEsol.1 ML.Fd-3m.buildin5.PDF.png
6 Si.PBEsol.1 ML.Fd-3m.buildin6.PDF.png
7 Si.PBEsol.1 ML.Fd-3m.buildin7.PDF.png
8 Si.PBEsol.1 ML.Fd-3m.buildin8.PDF.png
9 Si.PBEsol.1 ML.Fd-3m.buildin9.PDF.png
10 Si.PBEsol.1 ML.Fd-3m.buildin10.PDF.png
11 Si.PBEsol.1 ML.Fd-3m.buildin11.PDF.png
Phonon Bands and Density of States
Step Phonons
0 Si.PBEsol.1 ML.Fd-3m.max7.buildin0.png
1 Si.PBEsol.1 ML.Fd-3m.buildin1.phonons.png
2 Si.PBEsol.1 ML.Fd-3m.buildin2.phonons.png
3 Si.PBEsol.1 ML.Fd-3m.buildin3.phonons.png
4 Si.PBEsol.1 ML.Fd-3m.buildin4.phonons.png
5 Si.PBEsol.1 ML.Fd-3m.buildin5.phonons.png
6 Si.PBEsol.1 ML.Fd-3m.buildin6.phonons.png
7 Si.PBEsol.1 ML.Fd-3m.buildin7.phonons.png
8 Si.PBEsol.1 ML.Fd-3m.buildin8.phonons.png
9 Si.PBEsol.1 ML.Fd-3m.buildin9.phonons.png
10 Si.PBEsol.1 ML.Fd-3m.buildin10.phonons.png
11 Si.PBEsol.1 ML.Fd-3m.buildin11.phonons.png

Relaxation Procedure

  1. Create slab using copies of bulk structure coordinates
  2. Relax slab using loose total force convergence (~10-3 Ry bohr)
  3. Vary celldm(1) by fixed perentage around loosely relaxed slab and relax each new structure to tighter total force convergence (~10-4 Ry bohr)
  4. Relax the minimum-energy structure from that step to the tightest force convergence (~10-5 Ry bohr)
  5. Vary celldm(3) around the relaxed minimum energy structure and relax the in-plane (x & y) coordinates only
  6. Fit the equation of state to these energies and volumes
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