[Wien] structeditor for creating a surface

[Madhav Ghimire]

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>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
> ------------------------------**------------------------------**
> --------------
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