[Pw_forum] surface phonon calculations

L.T. Kong pwscfklt at gmail.com
Tue Nov 15 16:15:36 CET 2005


Dear all,

I am going to do something with the surface phonons of metals, especially
for a surface with an absorbate. But I have no idea how can I fulfil this.
I have read and tried the example02, but I am not sure if I should do the
same way as it?
For a surface simulated by a slab supercell, there would be two surfaces,
actually, how can I mimic the bulk like substrate? By including thicker slab
or just fixed one side as is done in a surface relaxation?

If anyone can share the script to do so, it will be highly appreciate.

Thank you.

Konzern



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