Difference between revisions of "Silicon Slab Structural Relaxation"
From William Parker Wiki
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====Pair Distribution Functions==== | ====Pair Distribution Functions==== | ||
| + | {| border="1" | ||
| + | |- | ||
| + | ! max7 | ||
| + | ! buildin1 | ||
| + | ! buildin2 | ||
| + | ! buildin3 | ||
| + | ! buildin4 | ||
| + | |- | ||
| + | ! celldm(1) = 10.383624 | ||
| + | ! celldm(1) = 10.383624 | ||
| + | ! celldm(1) = 10.383624 | ||
| + | ! | ||
| + | ! | ||
| + | |- | ||
| + | | -1.88312005, 0.3279543, 10.18850117 | ||
| + | | -1.74902282 0.34899568 10.26696606 | ||
| + | | -1.21307207 -1.74352054 11.04130821 | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 0.21413732 5.63198628 13.25787654 | ||
| + | | 0.32032442 5.68006765 13.40047589 | ||
| + | | 2.10358308 5.56847173 11.49515876 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 5.41505161 1.15781353 13.59935032 | ||
| + | | 5.54935756 1.20568723 13.67679658 | ||
| + | | 5.5521819 3.74684661 14.47954002 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 5.36943116 2.93765287 8.15649656 | ||
| + | | 5.47879045 2.96313117 8.29400897 | ||
| + | | 5.87775732 0.49488975 8.78971383 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 1.96708931 2.27280708 11.02079432 | ||
| + | | 2.06776996 2.33190651 11.14231906 | ||
| + | | 2.19363818 1.12970506 11.28067358 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 4.05816739 7.58542112 14.09855031 | ||
| + | | 4.1872431 7.6226651 14.17736514 | ||
| + | | 5.11364823 9.94778073 13.8750615 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 6.82128504 4.59206945 16.12137268 | ||
| + | | 6.9197841 4.62039702 16.25711261 | ||
| + | | 2.52782577 6.79555857 15.87718204 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |- | ||
| + | | 6.77202928 6.36786956 10.68751114 | ||
| + | | 6.90963514 6.403177 10.78673497 | ||
| + | | 6.35621187 4.73753987 10.21102013 | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | | | ||
| + | |} | ||
Revision as of 13:22, 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
| max7 | buildin1 | buildin2 | buildin3 | buildin4 | |||
|---|---|---|---|---|---|---|---|
| celldm(1) = 10.383624 | celldm(1) = 10.383624 | celldm(1) = 10.383624 | |||||
| -1.88312005, 0.3279543, 10.18850117 | -1.74902282 0.34899568 10.26696606 | -1.21307207 -1.74352054 11.04130821 | |||||
| 0.21413732 5.63198628 13.25787654 | 0.32032442 5.68006765 13.40047589 | 2.10358308 5.56847173 11.49515876 | |||||
| 5.41505161 1.15781353 13.59935032 | 5.54935756 1.20568723 13.67679658 | 5.5521819 3.74684661 14.47954002 | |||||
| 5.36943116 2.93765287 8.15649656 | 5.47879045 2.96313117 8.29400897 | 5.87775732 0.49488975 8.78971383 | |||||
| 1.96708931 2.27280708 11.02079432 | 2.06776996 2.33190651 11.14231906 | 2.19363818 1.12970506 11.28067358 | |||||
| 4.05816739 7.58542112 14.09855031 | 4.1872431 7.6226651 14.17736514 | 5.11364823 9.94778073 13.8750615 | |||||
| 6.82128504 4.59206945 16.12137268 | 6.9197841 4.62039702 16.25711261 | 2.52782577 6.79555857 15.87718204 | |||||
| 6.77202928 6.36786956 10.68751114 | 6.90963514 6.403177 10.78673497 | 6.35621187 4.73753987 10.21102013 |
