[Pw_forum] Au (111) Surface Energy

[Yun Wang]

Surface energy =( Energy of slab -  average energy of every bulk atom *
number of atoms) / (2*area of surface cell)


On Fri, Nov 15, 2013 at 11:53 PM, Jack Davis <JXD231 at bham.ac.uk> wrote:

> 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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-- 

Dr. Yun Wang
Research Fellow
Centre for Clean Environment and Energy
Griffith School of Environment
Gold Coast Campus, Griffith University
QLD 4222, Australia
Tel:(61-7) 5552 8456
Fax:(61-7) 5552 8067
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