This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
cu_111_surface_and_k-points_sampling [2015/05/29 00:14] krejcio |
cu_111_surface_and_k-points_sampling [2015/05/29 08:11] (current) |
||
---|---|---|---|
Line 29: | Line 29: | ||
-0.30347571 1.22648454 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: | 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 = 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: | ||
+ | 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. |