[Wien] structeditor for creating a surface

[Peter Blaha]

It is up to you, how "thick" (how many layers) you want to make your 
slab. The thicker the better, but soon you will run out of computer power.

PS: For a (001) surface the program    x supercell   is probably easier 
to use. There you would be asked for the number of cells along x,y,z
and with 1x1x2 (3,4,5..) you can create slabs with different thickness.

PS:

On 06/27/2013 03:48 AM, Madhav Ghimire wrote:
> Dear Robert and wien2k users,
>     I am creating a surface using structeditor program which required
> octave enironment, I came across
>
> sr=makesurface(s,n,ind,depth,vac)
>
> which creates surface for a given unitcell
>
> where:      s       input structure
>                   n       normal vector (in lattice coordinates)
>                   ind     an index of an atom which should be in (0 0 0)
> *depth   thickness of the material*
>                   vac     thickness of the vacuum layer
>
>     example: sr=makesurface(s,[0 0 1],1,30.0,20.0)
>
> Now my doubt is:
> How shall I realize the thickness of the particular material (for
> example Fe)
>   I mean can I choose it manually (any number) or I need to know the
> proper thickness of the material.
> If so, can anyone help where I can find the thickness information of the
> material.
>
> Thanks in advance
> Madhav
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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