[Pw_forum] HCP and FCC site energy difference on Cu 111

[Wong Kelvin]

Dear all,

I calcuated the total energy of Cu (111) surface {4 atom per layer, six
layer with bottom 3 layer fixed, 11 A vacuum layer) with one additional Cu
atom on FCC and HCP sites.
(using Cu-PBE-d-rrkjus.UPF, 30 and 300 Ry for energy and rho cutoff. 7x7x1 0
0 0 auto kmesh.)
The difference in total energy of whole cells is only about 6 meV which
seems to be too small. Pease comment, on the validity of this result.

Wong KC
NTU singapore
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