[Wien] structeditor for creating a surface
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Jun 27 09:30:49 CEST 2013
Exactly like this.
And then: "look" at your structure (xcrysden or VESTA or ..), "count"
the number of generated layers, check if all atoms are there, .....
On 06/27/2013 09:18 AM, Michael Sluydts wrote:
> 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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>
>
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Email: blaha at theochem.tuwien.ac.at WWW:
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