<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>I could be wrong, but as far as I know, there is currently no
output file or program in WIEN2k to recover the vacuum thickness
created by "x supercell" or the structeditor.</p>
<p>So, to get the vacuum thickness, you would have to look at the
lattice parameters and atomic positions in case.struct, then
calculate it by hand.<br>
</p>
<p>For example, if you look at the struct file at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10104/FeCoAl31.17.struct">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10104/FeCoAl31.17.struct</a><br>
</p>
The lattice parameters are:<br>
<br>
a = 5.414068 bohr, b = 5.414068 bohr, c = 65.769000 bohr<br>
<br>
The atomic position of atom 1 is:<br>
<br>
X=0.00000000 Y=0.00000000 Z=0.00000000 => Z=1-0.00000000 = 1<br>
<br>
The atomic position of atom 18 is:<br>
<br>
18: X=0.00000000 Y=0.00000000 Z=0.50298923 => Z=0.502989<br>
<br>
It looks like there is a vacuum between Z = 0.502989 and Z = 1.
This seems to be a vacuum thickness of ~33 bohr [=(1-0.502989)*c =
(1-0.502989)*65.769 bohr].<br>
<br>
If you are able to measure the distance between two atoms creating
the vacuum region using XCrySDen [
<a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/measure.html">http://www.xcrysden.org/doc/measure.html</a> ] or VESTA [
<a class="moz-txt-link-freetext" href="http://aims.pratt.duke.edu/sites/aims.pratt.duke.edu/files/HandsOnVesta.pdf">http://aims.pratt.duke.edu/sites/aims.pratt.duke.edu/files/HandsOnVesta.pdf</a>
(slide 5) , <a class="moz-txt-link-freetext" href="http://jp-minerals.org/vesta/en/features.html">http://jp-minerals.org/vesta/en/features.html</a> ], then
maybe could also get the vacuum thickness that way.<br>
<br>
<div class="moz-cite-prefix">On 5/1/2018 7:56 AM, Lawal Mohammed
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:81921681.2709950.1525182963194@mail.yahoo.com">
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div id="ydp4141b185yiv1550617418">
<div>
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div
id="ydp4141b185yiv1550617418ydpd4dc7d2eyiv9066747396">
<div>
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div>
<div>
<div>Dear Developers and Users,<br>
<div><br>
I need your help on this. It is known
that, one can use <i>x supercell</i> or
<i>structeditor</i> to create a surface
or a cluster etc. <br>
</div>
</div>
<div>Please, which file to look for
information on the vacuum thickness of the
case.struct?<br>
<div><br>
<div>Thanks a lot for your time.<br>
<div><br>
Best regards<br>
</div>
</div>
</div>
</div>
</div>
<div
class="ydp4141b185yiv1550617418ydpd4dc7d2eyiv9066747396ydp79e17cabsignature">
<p style="font-family:verdana, helvetica,
sans-serif;font-size:16px;"><b><font
size="3" face="verdana, helvetica,
sans-serif"><i>Lawal <br>
</i></font></b></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
</body>
</html>