cu_111_surface_and_k-points_sampling
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cu_111_surface_and_k-points_sampling [2015/05/29 00:30] krejcio |
cu_111_surface_and_k-points_sampling [2015/05/29 08:11] krejcio |
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| kptpreference = Cu_111.XXX.kpts | kptpreference = Cu_111.XXX.kpts | ||
| nstepf = 5000 | nstepf = 5000 | ||
| - | iquench = -6 ! -1 = MDmin, -6 = Fire optimization | + | iquench = -6 ! -1 = MDmin, -6 = FIRE optimization |
| - | icluster = 1 | + | icluster = 0 |
| - | iqout = 3 | + | iqout = 1 |
| dt = 0.5 | dt = 0.5 | ||
| &END | &END | ||
cu_111_surface_and_k-points_sampling.txt · Last modified: 2015/05/29 08:11 (external edit)
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