cu_111_surface_and_k-points_sampling
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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cu_111_surface_and_k-points_sampling [2015/05/29 00:20] krejcio |
cu_111_surface_and_k-points_sampling [2015/05/29 08:11] (current) |
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| -0.15173785 0.96366620 0.00000000 0.03125000 | -0.15173785 0.96366620 0.00000000 0.03125000 | ||
| -0.15173785 1.31409013 0.00000000 0.03125000 | -0.15173785 1.31409013 0.00000000 0.03125000 | ||
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| + | The fireball.in should look like this: | ||
| + | &OPTION | ||
| + | basisfile = Cu_111.bas | ||
| + | lvsfile = Cu_111.lvs | ||
| + | kptpreference = Cu_111.XXX.kpts | ||
| + | nstepf = 5000 | ||
| + | iquench = -6 ! -1 = MDmin, -6 = FIRE optimization | ||
| + | icluster = 0 | ||
| + | iqout = 1 | ||
| + | dt = 0.5 | ||
| + | &END | ||
| + | &OUTPUT | ||
| + | iwrtxyz = 1 | ||
| + | &END | ||
| Now the optimization should be performed with different k-point sampling. The total energy could be simply checked from the output file: | Now the optimization should be performed with different k-point sampling. The total energy could be simply checked from the output file: | ||
| - | grep "ETOT" name_of_the_file.txt | tail -1 | + | grep "ETOT" name_of_the_output_file | tail -1 |
| If the total energy and the geometry doesn't differ too much (comparing two different k-point sampling) then the lower amount of the k-points is considered as the sufficient one. | If the total energy and the geometry doesn't differ too much (comparing two different k-point sampling) then the lower amount of the k-points is considered as the sufficient one. | ||
cu_111_surface_and_k-points_sampling.1432851627.txt.gz ยท Last modified: 2015/05/29 00:20 (external edit)
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