Take the above table as reference for the orders of magnitude of surface energies.
You can download the commented inputs by downloading from the wiki: exercise_3.2.zip) the necessary files for computing the surface energies of all 3 high symmetry faces of gold.
In principle all reconstructed phases should be with a lower surface energy, but this EAM potential fails for some of them.
The input files are:
100_bulk.inp for determining the energy per atom in the bulk
100_unr.inp for the bulk termination (100)
100_rec.inp for the hexagonally reconstructed (100)
110_unr.inp for the (110) bulk termination
110_rec.inp for the (2×1) reconstruction
111.inp for the unreconstructed (111).
The compute_surf scripts give an idea how to compute the surface energies.
Assignments:
Mark surface energies and relaxations of the first 2-3 top layers (use vmd or editor)
Try to color the surfaces in vmd in a way that makes the height evident (ask the assistant) and produce snapshots (render)
Comment on the (2×1) reconstruction: what do you see?
Plot the same, but adding periodic images in vmd: remember pbc set { a b c 90 90 90 }.
Hint: you can save a configuration file in vmd and reuse it for a new sample! Ask the assistant!