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Re: Can abinit perform the surface passivation by some kind of atom, say, Hydrogen, in the compution of slab model?


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  • From: paul.boulanger@umontreal.ca
  • To: forum@abinit.org
  • Subject: Re: Can abinit perform the surface passivation by some kind of atom, say, Hydrogen, in the compution of slab model?
  • Date: Fri, 20 Apr 2007 09:31:25 +0200

Hi,

If you want to passivate one of your surfaces, you must add the Hydrogen
atoms at their respective places by hand. This means modifying the parameters
ntypat, typat, znucl and xcart. Their positions should be chosen close to the
correct bond length and bond angle.

If your slab is thick enough, you shouldn't need to relax these atomic
positions. For smaller slabs, maybe the relaxation should be done, but I am
not an expert on slab calculations and this is only my intuition!!

Paul



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