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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 07:56] 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 = 3 | ||
dt = 0.5 | dt = 0.5 |