Dear Michael & Prof. Blaha,<br> The information you provided are really helpful. My doubt are clear now.<div>Thanks<div>Madhav</div><div><br><br><br><div class="gmail_quote">On Thu, Jun 27, 2013 at 4:30 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Exactly like this.<br>
<br>
And then: "look" at your structure (xcrysden or VESTA or ..), "count" the number of generated layers, check if all atoms are there, .....<div><div><br>
<br>
On 06/27/2013 09:18 AM, Michael Sluydts wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Hello Madhav,<br>
<br>
The thickness of the slab will vary depending on the interplanar<br>
distance for that surface. Usually you can do this more accurately by<br>
using an expression based on the bulk lattice constants. For instance:<br>
<br>
bulk = loadstruct(...)<br>
surface = makesurface(bulk,1,bulk.a(3)/<u></u>2,20.0)<br>
<br>
where bulk.a(3) will be half the lattice constant in the z direction.<br>
You may have to add 0.001 or something so that it does not cut off the<br>
uppermost atoms (most likely there's a smaller or greater than somewhere<br>
that could benefit from an equals sign). So<br>
<br>
surface = makesurface(bulk,1,bulk.a(3)/<u></u>2+0.001,20.0)<br>
<br>
Also make sure your number of atoms is always correct since for more<br>
exotic surfaces sometimes the structeditor eats a few atoms somewhere at<br>
the bottom of the slab where the 001 direction used to be... Which is<br>
then usually easily fixed by making a bit thicker slab and removing<br>
layers again.<br>
<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
Op 27/06/2013 8:44, Madhav Ghimire schreef:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Prof. Blaha,<br>
Thanks.<br>
Using x supercell, I could generate a 001 surface of Fe .<br>
<br>
But my current case is for 111 surface with 5 layers which is<br>
difficult to create using x supercell.<br>
In my current structure, I need to create a vacuum of 20 Ang. on the<br>
fifth layer.<br>
<br>
So I was not sure whether the thickness of the material [30.0]<br>
selection in sr=makesurface (s,1,30.0,20.0) is OK for Fe.<br>
It will be great if you could confirm sr=makesurface (s,1,30.0,20.0)<br>
on structeditor is OK.<br>
Best regards<br>
Madhav<br>
<br>
<br>
On Thu, Jun 27, 2013 at 3:27 PM, Peter Blaha<br></div></div>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>><div>
<div><br>
wrote:<br>
<br>
It is up to you, how "thick" (how many layers) you want to make<br>
your slab. The thicker the better, but soon you will run out of<br>
computer power.<br>
<br>
PS: For a (001) surface the program x supercell is probably<br>
easier to use. There you would be asked for the number of cells<br>
along x,y,z<br>
and with 1x1x2 (3,4,5..) you can create slabs with different<br>
thickness.<br>
<br>
PS:<br>
<br>
<br>
On 06/27/2013 03:48 AM, Madhav Ghimire wrote:<br>
<br>
Dear Robert and wien2k users,<br>
I am creating a surface using structeditor program which<br>
required<br>
octave enironment, I came across<br>
<br>
sr=makesurface(s,n,ind,depth,<u></u>vac)<br>
<br>
which creates surface for a given unitcell<br>
<br>
where: s input structure<br>
n normal vector (in lattice coordinates)<br>
ind an index of an atom which should be<br>
in (0 0 0)<br>
*depth thickness of the material*<br>
<br>
vac thickness of the vacuum layer<br>
<br>
example: sr=makesurface(s,[0 0 1],1,30.0,20.0)<br>
<br>
Now my doubt is:<br>
How shall I realize the thickness of the particular material (for<br>
example Fe)<br>
I mean can I choose it manually (any number) or I need to<br>
know the<br>
proper thickness of the material.<br>
If so, can anyone help where I can find the thickness<br>
information of the<br>
material.<br>
<br>
Thanks in advance<br>
Madhav<br>
<br>
<br>
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