baroni at sissa.it
Sat Nov 22 14:14:02 CET 2008
On Nov 22, 2008, at 6:58 AM, fereydoon khazali wrote:
Dear Mr X,
> dear all
> please answer these q.
please, sign your posts and provide your affiliation
> 1-what is the difference of slab input file from 3d crystal input
that the first describes a slab (which by definition is an alternance
of atomic layers with empty space, aimed at mimicking a surface),
while the second describes a system "with atoms all over the place"
> 2-for example, 4 layer slab means slab has for atomic layer or
> supercell has 4 slab layer?
both: the supercell consists of a slab, plus some empty space that (by
definition of "emptiness") does not contain any atoms. hence, (number
of atoms in the slab) = (number of atoms in the supercell)
yoy are most welcome
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /
La morale est une logique de l'action comme la logique est une morale
de la pensée - Jean Piaget
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