[Wien] structeditor for creating a surface

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Jun 27 08:27:08 CEST 2013


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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