[Pw_forum] Au (111) Surface Energy

[Jack Davis]

Dear Forum,

I’m trying to calculate surface energies using PWscf, however, I am unsure of the methodology. To begin with we calculate the bulk energy of the FCC unit cell, using the attached input. We then calculate the energy of a 111 slab, 10 layers thick with a 6 atom vacuum gap. The surface energy is then calculated as,

Surface energy = Energy of slab - (bulk energy * 10) / 2. 

I think I am probably misunderstanding the energies PWscf is giving me. We’re getting some strange answers! 

Thank you,
Jack Davis

School of Chemistry 
University of Birmingham 

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