cu_bulk_structure_optimization
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cu_bulk_structure_optimization [2015/05/28 23:56] krejcio |
cu_bulk_structure_optimization [2015/05/28 23:57] krejcio |
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| And the results are shown: | And the results are shown: | ||
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| {{:energy_new.png|}} | {{:energy_new.png|}} | ||
| - | Thus the lattice constant is: 3.67 Angstrom (3.614 is the experimental value). | ||
| - | The lattice parameter and the k-points from the Si lattice optimization can be used as well. Did, the results changed somehow? | + | Thus the lattice constant is: 3.66 Angstrom (3.614 is the experimental value). |
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| + | **The lattice parameter and the k-points from the Si lattice optimization can be used as well. Did, the results changed somehow?** | ||
cu_bulk_structure_optimization.txt · Last modified: 2015/05/29 00:28 (external edit)
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