cu_bulk_structure_optimization
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cu_bulk_structure_optimization [2015/05/28 23:39] krejcio created |
cu_bulk_structure_optimization [2015/05/29 00:28] |
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| - | Copper has a fcc crystal structure. The unit cell is containing only one atom, thus the Cu_bulk.bas file contains only one atom: | ||
| - | 1 | ||
| - | 29 0.00000 0.00000 0.00000 | ||
| - | The unit cell prepared, so [1,1,0] crystallography axis is equal to x axis is written in the Cu_bulk.lvs: | ||
| - | 0.70711 0.00000 0.00000 | ||
| - | 0.35355 0.61237 0.00000 | ||
| - | 0.35355 0.20412 0.57735 | ||
| - | And the 8x8x8 Monkhorst-Pack grid is via Oh symmetry of the cell reduced to the 105 k-points: | ||
cu_bulk_structure_optimization.txt ยท Last modified: 2015/05/29 00:28 (external edit)
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