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 difficult to create using x supercell. <br>In my current structure, I need to create a vacuum of 20 Ang. on the fifth layer.<br>
<br>So I was not sure whether the thickness of the material [30.0] selection in <span style="color:rgb(255,0,0)">sr=makesurface (s,1,<span style="color:rgb(51,102,255)">30.0</span>,20.0)</span> is OK for Fe. <br>It will be great if you could confirm <span style="color:rgb(255,0,0)">sr=makesurface (s,1,<span style="color:rgb(51,102,255)">30.0</span>,20.0)</span> on structeditor is OK.<br>
Best regards<br>Madhav<br><br><br><div class="gmail_quote">On Thu, Jun 27, 2013 at 3:27 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">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.<br>
<br>
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<br>
and with 1x1x2 (3,4,5..) you can create slabs with different thickness.<br>
<br>
PS:<div class="im"><br>
<br>
On 06/27/2013 03:48 AM, Madhav Ghimire wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Robert and wien2k users,<br>
I am creating a surface using structeditor program which 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 in (0 0 0)<br></div>
*depth thickness of the material*<div class="im"><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 know the<br>
proper thickness of the material.<br>
If so, can anyone help where I can find the thickness information of the<br>
material.<br>
<br>
Thanks in advance<br>
Madhav<br>
<br>
<br></div>
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