Nanosurf Lab

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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: