cu_111_surface_and_k-points_sampling
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cu_111_surface_and_k-points_sampling [2015/05/29 07:56] krejcio |
cu_111_surface_and_k-points_sampling [2015/05/29 08:11] |
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| - | Since we know, that the lattice parameter is 3.66 Angstrom, here is the structure for testing the sufficiency of the k-points sampling of the IBZ. | ||
| - | The geometry is in Cu_111.bas file: | ||
| - | 5 | ||
| - | 29 0.00000 1.49419 10.00000 | ||
| - | 29 0.00000 0.00000 12.11310 | ||
| - | 29 1.29401 0.74709 14.22620 | ||
| - | 29 0.00000 1.49419 16.33931 | ||
| - | 29 0.00000 0.00000 18.45241 | ||
| - | And the lattice vector for the Cu (111) surface is in Cu_111.lvs: | ||
| - | 2.58801 0.00000 0.00000 | ||
| - | 1.29401 2.24128 0.00000 | ||
| - | 0.00000 0.00000 99.99999 | ||
| - | The last 2 layers will be fixed during optimization, therefore FRAGMENTS file contains: | ||
| - | 0 | ||
| - | 1 | ||
| - | 2 | ||
| - | 4 1 1 1 | ||
| - | 5 1 1 1 | ||
| - | The amount of the k-points is not known, therefore one should check, whether the total energy and geometry changes with amount of the k-points. For this reason 3 files containing 8, 18 and 32 k-points: | ||
| - | Cu_111.8.kpts contains 4x4 k-points reduced to 8 k-points by inversion: | ||
| - | 8 | ||
| - | -0.91042715 -0.52563387 0.00000000 0.12500000 | ||
| - | -0.91042715 0.17521401 0.00000000 0.12500000 | ||
| - | -0.91042715 0.87606192 0.00000000 0.12500000 | ||
| - | -0.91042715 -1.22648176 0.00000000 0.12500000 | ||
| - | -0.30347571 -0.87605917 0.00000000 0.12500000 | ||
| - | -0.30347571 -0.17521130 0.00000000 0.12500000 | ||
| - | -0.30347571 0.52563661 0.00000000 0.12500000 | ||
| - | -0.30347571 1.22648454 0.00000000 0.12500000 | ||
| - | Cu_111.18.kpts contains 6x6 k-points reduced to 18 k-points by inversion: | ||
| - | 18 | ||
| - | -1.01158571 -0.58403766 0.00000000 0.05555556 | ||
| - | -1.01158571 -0.11680572 0.00000000 0.05555556 | ||
| - | -1.01158571 0.35042620 0.00000000 0.05555556 | ||
| - | -1.01158571 0.81765813 0.00000000 0.05555556 | ||
| - | 1.41621998 -0.11681113 0.00000000 0.05555556 | ||
| - | -1.01158571 -1.05126962 0.00000000 0.05555556 | ||
| - | -0.60695142 -0.81765449 0.00000000 0.05555556 | ||
| - | -0.60695142 -0.35042259 0.00000000 0.05555556 | ||
| - | -0.60695142 0.11680934 0.00000000 0.05555556 | ||
| - | -0.60695142 0.58404124 0.00000000 0.05555556 | ||
| - | -0.60695142 1.05127323 0.00000000 0.05555556 | ||
| - | -0.60695142 -1.28488645 0.00000000 0.05555556 | ||
| - | -0.20231713 -1.05127132 0.00000000 0.05555556 | ||
| - | -0.20231713 -0.58403945 0.00000000 0.05555556 | ||
| - | -0.20231713 -0.11680753 0.00000000 0.05555556 | ||
| - | -0.20231713 0.35042441 0.00000000 0.05555556 | ||
| - | -0.20231713 0.81765634 0.00000000 0.05555556 | ||
| - | -0.20231713 1.28488827 0.00000000 0.05555556 | ||
| - | Cu_111.32.kpts contains 8x8 k-points reduced to 32 k-points by inversion: | ||
| - | 32 | ||
| - | -1.06216502 -0.61323953 0.00000000 0.03125000 | ||
| - | -1.06216502 -0.26281559 0.00000000 0.03125000 | ||
| - | -1.06216502 0.08760835 0.00000000 0.03125000 | ||
| - | -1.06216502 0.43803230 0.00000000 0.03125000 | ||
| - | -1.06216502 0.78845626 0.00000000 0.03125000 | ||
| - | 1.36564067 -0.26282105 0.00000000 0.03125000 | ||
| - | 1.36564067 0.08760300 0.00000000 0.03125000 | ||
| - | -1.06216502 -0.96366343 0.00000000 0.03125000 | ||
| - | -0.75868928 -0.78845221 0.00000000 0.03125000 | ||
| - | -0.75868928 -0.43802825 0.00000000 0.03125000 | ||
| - | -0.75868928 -0.08760429 0.00000000 0.03125000 | ||
| - | -0.75868928 0.26281965 0.00000000 0.03125000 | ||
| - | -0.75868928 0.61324358 0.00000000 0.03125000 | ||
| - | -0.75868928 0.96366751 0.00000000 0.03125000 | ||
| - | -0.75868928 1.31409144 0.00000000 0.03125000 | ||
| - | -0.75868928 -1.13887617 0.00000000 0.03125000 | ||
| - | -0.45521358 -0.96366483 0.00000000 0.03125000 | ||
| - | -0.45521358 -0.61324090 0.00000000 0.03125000 | ||
| - | -0.45521358 -0.26281694 0.00000000 0.03125000 | ||
| - | -0.45521358 0.08760700 0.00000000 0.03125000 | ||
| - | -0.45521358 0.43803096 0.00000000 0.03125000 | ||
| - | -0.45521358 0.78845489 0.00000000 0.03125000 | ||
| - | -0.45521358 1.13887882 0.00000000 0.03125000 | ||
| - | -0.45521358 -1.31408879 0.00000000 0.03125000 | ||
| - | -0.15173785 -1.13887751 0.00000000 0.03125000 | ||
| - | -0.15173785 -0.78845352 0.00000000 0.03125000 | ||
| - | -0.15173785 -0.43802959 0.00000000 0.03125000 | ||
| - | -0.15173785 -0.08760565 0.00000000 0.03125000 | ||
| - | -0.15173785 0.26281831 0.00000000 0.03125000 | ||
| - | -0.15173785 0.61324227 0.00000000 0.03125000 | ||
| - | -0.15173785 0.96366620 0.00000000 0.03125000 | ||
| - | -0.15173785 1.31409013 0.00000000 0.03125000 | ||
| - | |||
| - | 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 = 3 | ||
| - | 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: | ||
| - | 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. | ||
cu_111_surface_and_k-points_sampling.txt ยท Last modified: 2015/05/29 08:11 (external edit)
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