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cu_bulk_structure_optimization [2015/05/28 23:56] krejcio |
cu_bulk_structure_optimization [2015/05/29 00:28] (current) |
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&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 145: | Line 145: | ||
{{:energy_new.png|}} | {{:energy_new.png|}} | ||
- | Thus the lattice constant is: 3.67 Angstrom (3.614 is the experimental value). | + | 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?** | **The lattice parameter and the k-points from the Si lattice optimization can be used as well. Did, the results changed somehow?** | ||