Difference between revisions of "Silicon Slab Structural Relaxation"
From William Parker Wiki
(Created table for displacement build-in tracking) |
(→Single Layer) |
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| Line 16: | Line 16: | ||
| - | | - | ||
| - | | - | ||
| − | | | + | | -90.40389544 |
| − | | | + | | 6.90e-05 |
| − | | | + | | 0.010 |
| − | | | + | | -0.493665 |
|- | |- | ||
|1 | |1 | ||
| − | | | + | | -0.510 0.224 0.000 |
| − | | | + | | 2.0 |
| − | | | + | | -90.40383384 |
| − | | | + | | 1.85e-03 |
| − | | | + | | 0.03 |
| − | | | + | | -0.603469 |
|- | |- | ||
|2 | |2 | ||
| − | | | + | | -0.510 0.224 0.000 |
| − | | | + | | 3.0 |
| − | | | + | | -90.32054431 |
| − | | | + | | 1.98e-03 |
| − | | | + | | -2.96 |
| − | | | + | | -1.18809 |
|- | |- | ||
|3 | |3 | ||
| − | | | + | | 0.241 -0.475 0.000 |
| − | | | + | | 2.0 |
| − | | | + | | -90.40388551 |
| − | | | + | | 4.90e-05 |
| − | | | + | | 0.000 |
| − | | | + | | -0.721381 |
|- | |- | ||
|4 | |4 | ||
| − | | | + | | -0.510 0.224 0.000 |
| − | | | + | | 1.0 |
| − | | | + | | -90.40388552 |
| − | | | + | | 7.80e-05 |
| − | | | + | | -0.01 |
| − | | | + | | -0.727365 |
|- | |- | ||
|5 | |5 | ||
Revision as of 09:00, 5 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 |
