[Pw_forum] slab

Stefano Baroni 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  
> file?

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)

> thanks

yoy are most welcome


Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

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