Difference between revisions of "Silicon Slab Structural Relaxation"
From William Parker Wiki
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=====Pair Distribution Functions===== | =====Pair Distribution Functions===== | ||
Revision as of 14:56, 3 January 2022
Contents
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 | 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 |
Pair Distribution Functions
aPBEsol = 5.495 Å ; rNN, bulk, PBEsol = 2.379 Å
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Phonon Bands and Density of States
| Step | Phonons |
|---|---|
| 0 | 
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| 1 | 
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Relaxation Procedure
- Create slab using copies of bulk structure coordinates
- Relax slab using loose total force convergence (~10-3 Ry bohr)
- Vary celldm(1) by fixed perentage around loosely relaxed slab and relax each new structure to tighter total force convergence (~10-4 Ry bohr)
- Relax the minimum-energy structure from that step to the tightest force convergence (~10-5 Ry bohr)
- Vary celldm(3) around the relaxed minimum energy structure and relax the in-plane (x & y) coordinates only
- Fit the equation of state to these energies and volumes
