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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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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