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[Hongyi Zhao <hongyi.zhao@gmail.com>]

Hi all,

I've find that castep has the capability to perform the surface 
passivation by some kind of atom, say, Hydrogen, in the compution of 
slab model.  Let me describe this thing as follows:

Because the research on the surface is more demanding than bulk 
calculations and thus we will use a supercell for that thing.  So the 
problem is obvious: we must have adequate layers in our model as well as 
the thickness of the vacuum layer.  In order to minimize our computation 
workload and optimize our computaional results, we can perform a 
passivation on one surface by some kinds of atoms, say, Hydrogen, to 
rivet the dangling bonds.  In this way, the vacuum's thickness on one 
side of our model can be decreased to some extent with the same 
computational precise.

But I'm wondering on how can I do this thing with abinit?  Would anyone 
give me some hints?

Thanks in advance.
---
Hongyi Zhao 
GnuPG DSA: 0xD108493B