[CPMD-list] About getting surface energy in CPMD

[Wone Keun Han]

Dear W. K. Hong,

 

One of the ways to get surface energy is

 

E_surf = (E_slab(N) -N*E_bulk)/2, where N is the number of layers of your
slab.

 

I happened to calculate Pt surfaces these days using other program.

I am pretty much interested in your work.

Can you give your surface energy to compare with mine?

And which pseudopotential are you using?

 

Best regards.

 

Wone Keun Han

 

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