[Wien] structeditor for creating a surface

[Michael Sluydts]

Hello Madhav,

The thickness of the slab will vary depending on the interplanar 
distance for that surface. Usually you can do this more accurately by 
using an expression based on the bulk lattice constants. For instance:

bulk = loadstruct(...)
surface = makesurface(bulk,1,bulk.a(3)/2,20.0)

where bulk.a(3) will be half the lattice constant in the z direction. 
You may have to add 0.001 or something so that it does not cut off the 
uppermost atoms (most likely there's a smaller or greater than somewhere 
that could benefit from an equals sign). So

surface = makesurface(bulk,1,bulk.a(3)/2+0.001,20.0)

Also make sure your number of atoms is always correct since for more 
exotic surfaces sometimes the structeditor eats a few atoms somewhere at 
the bottom of the slab where the 001 direction used to be... Which is 
then usually easily fixed by making a bit thicker slab and removing 
layers again.


Regards,

Michael Sluydts

Op 27/06/2013 8:44, Madhav Ghimire schreef:
> Dear Prof. Blaha,
>    Thanks.
> Using x supercell, I could generate a 001 surface of Fe .
>
> But my current case is for  111 surface with 5 layers which is 
> difficult  to create using x supercell.
> In my current structure, I need to create a vacuum of 20 Ang. on the 
> fifth layer.
>
> So I was not sure whether the thickness of the material [30.0] 
> selection in sr=makesurface (s,1,30.0,20.0) is OK for Fe.
> It will be great if you could confirm sr=makesurface (s,1,30.0,20.0) 
> on structeditor is OK.
> Best regards
> Madhav
>
>
> On Thu, Jun 27, 2013 at 3:27 PM, Peter Blaha 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
>     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
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>            
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