Difference between revisions of "Silicon Slab Structural Relaxation"
From William Parker Wiki
(→PBEsol) |
(→PBEsol) |
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! Cell Pressure (GPa) | ! Cell Pressure (GPa) | ||
! Resulting Mean ω<sub>1</sub> (THz) | ! Resulting Mean ω<sub>1</sub> (THz) | ||
| + | ! Lowest ω (THz) | ||
|- | |- | ||
|0 | |0 | ||
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| 0.010 | | 0.010 | ||
| -0.493665 | | -0.493665 | ||
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|- | |- | ||
|1 | |1 | ||
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| 0.000 | | 0.000 | ||
| -0.718166 | | -0.718166 | ||
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|- | |- | ||
|2 | |2 | ||
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Revision as of 15:14, 26 August 2021
Diamond
Single Layer
PBEsol
| 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 | |
|---|---|
| 0 | 
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| 1 | 
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| 2 | 
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| 3 | 
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| 4 | 
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