cu_bulk_structure_optimization
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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cu_bulk_structure_optimization [2015/05/28 23:56] krejcio |
cu_bulk_structure_optimization [2015/05/29 00:28] krejcio |
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| Line 117: | Line 117: | ||
| &OPTION | &OPTION | ||
| basisfile = Cu_bulk.bas | basisfile = Cu_bulk.bas | ||
| - | lvsfile = Cu_bulk2.lvs | + | lvsfile = Cu_bulk.lvs |
| - | kptpreference = Cu_bulk2.kpts | + | kptpreference = Cu_bulk.kpts |
| nstepf = 1 | nstepf = 1 | ||
| rescal = AAA | rescal = AAA | ||
| Line 142: | Line 142: | ||
| And the results are shown: | And the results are shown: | ||
| + | |||
| {{: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). |
| + | |||
| + | **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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