Difference between revisions of "Silicon Slab Structural Relaxation"
From William Parker Wiki
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====Pair Distribution Functions==== | ====Pair Distribution Functions==== | ||
| + | ''a''<sub>PBE</sub> = 5.495 Å ; ''r''<sub>NN, bulk, PBE</sub> = 2.379 Å | ||
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Revision as of 14:52, 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
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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