<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Hello Madhav,<br>
<br>
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:<br>
<br>
bulk = loadstruct(...)<br>
surface = makesurface(bulk,1,bulk.a(3)/2,20.0)<br>
<br>
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<br>
<br>
surface = makesurface(bulk,1,bulk.a(3)/2+0.001,20.0)<br>
<br>
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.<br>
<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
Op 27/06/2013 8:44, Madhav Ghimire schreef:<br>
</div>
<blockquote
cite="mid:CAFRWjkMQfix_WE0z+aJZ5-KL5Cny_Wi_DpXBB1U3sopNukpCrg@mail.gmail.com"
type="cite">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 moz-do-not-send="true"
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,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>
_______________________________________________<br>
Wien mailing list<br>
<a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at"
target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna<br>
Phone: <a moz-do-not-send="true"
href="tel:%2B43-1-58801-165300" value="+43158801165300"
target="_blank">+43-1-58801-165300</a> FAX: <a
moz-do-not-send="true" href="tel:%2B43-1-58801-165982"
value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a moz-do-not-send="true"
href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>
WWW: <a moz-do-not-send="true"
href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at"
target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
<br>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</body>
</html>