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<p><font face="Times New Roman">I believe it is the nonequivalent (0,0,0)
atomic position that is creating the equivalent position at
(0,0,1).</font></p>
<p><font face="Times New Roman">You might also think about the </font><font
face="Times New Roman">(0,0,0) being (0,0,-0), such that +1 can
be added to the -0 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12202.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12202.html</a>
].</font></p>
<p><font face="Times New Roman">In addition, there may be
periodically an atom at (0,0,n) with n = ..., -2, -1, 0, 1, 2,
... because of the periodic boundary conditions [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Schwarz_introduction.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Schwarz_introduction.pdf</a>
(slide 4)] that WIEN2k uses.</font></p>
<p><font face="Times New Roman">However, the simplest explanation may
be that when I have a look at FeCoAl31.17.struct in XCrySDen, I
see an atom at (0,0,1).<br>
</font></p>
<div class="moz-cite-prefix">On 5/2/2018 11:47 PM, Lawal Mohammed
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:615051780.152386.1525326450210@mail.yahoo.com">
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div>
<div>Dear Gavin,<br>
<div><br>
<div>Thank you so much for the explanation. The issue is
resolved.<br>
<div>Please why do you used z=1 for the atom 1 position,
while in the attached file it is z=0?<br>
<div><br>
<div>Thank you once again<br>
<div><br>
Best regards<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div>
<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><br>
</div>
<div><br>
</div>
<div id="ydp9c53809fyahoo_quoted_5760129277"
class="ydp9c53809fyahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial,
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<div> On Wednesday, May 2, 2018, 8:49:58 AM GMT+8, Gavin Abo
<a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></a> wrote: </div>
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<div id="ydp9c53809fyiv1689774745">
<div>
<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
clear="none">
</p>
<p>For example, if you look at the struct file at:<br
clear="none">
</p>
<p><a shape="rect"
class="ydp9c53809fyiv1689774745moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10104/FeCoAl31.17.struct"
rel="nofollow" target="_blank"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10104/FeCoAl31.17.struct</a><br
clear="none">
</p>
The lattice parameters are:<br clear="none">
<br clear="none">
a = 5.414068 bohr, b = 5.414068 bohr, c = 65.769000
bohr<br clear="none">
<br clear="none">
The atomic position of atom 1 is:<br clear="none">
<br clear="none">
X=0.00000000 Y=0.00000000 Z=0.00000000 =>
Z=1-0.00000000 = 1<br clear="none">
<br clear="none">
The atomic position of atom 18 is:<br clear="none">
<br clear="none">
18: X=0.00000000 Y=0.00000000 Z=0.50298923 =>
Z=0.502989<br clear="none">
<br clear="none">
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
clear="none">
<br clear="none">
If you are able to measure the distance between two
atoms creating the vacuum region using XCrySDen [Â <a
shape="rect"
class="ydp9c53809fyiv1689774745moz-txt-link-freetext"
href="http://www.xcrysden.org/doc/measure.html"
rel="nofollow" target="_blank"
moz-do-not-send="true">http://www.xcrysden.org/doc/measure.html</a>
] or VESTA [
<a shape="rect"
class="ydp9c53809fyiv1689774745moz-txt-link-freetext"
href="http://aims.pratt.duke.edu/sites/aims.pratt.duke.edu/files/HandsOnVesta.pdf"
rel="nofollow" target="_blank"
moz-do-not-send="true">http://aims.pratt.duke.edu/sites/aims.pratt.duke.edu/files/HandsOnVesta.pdf</a>
(slide 5) , <a shape="rect"
class="ydp9c53809fyiv1689774745moz-txt-link-freetext"
href="http://jp-minerals.org/vesta/en/features.html"
rel="nofollow" target="_blank"
moz-do-not-send="true">http://jp-minerals.org/vesta/en/features.html</a>
], then maybe could also get the vacuum thickness that
way.<br clear="none">
<br clear="none">
<div class="ydp9c53809fyiv1689774745yqt2455907065"
id="ydp9c53809fyiv1689774745yqtfd20876">
<div class="ydp9c53809fyiv1689774745moz-cite-prefix">On
5/1/2018 7:56 AM, Lawal Mohammed wrote:<br
clear="none">
</div>
<blockquote type="cite">
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div style="font-family:verdana, helvetica,
sans-serif;font-size:16px;">
<div
id="ydp9c53809fyiv1689774745ydp4141b185yiv1550617418">
<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="ydp9c53809fyiv1689774745ydp4141b185yiv1550617418ydpd4dc7d2eyiv9066747396">
<div>
<div style="font-family:verdana,
helvetica,
sans-serif;font-size:16px;">
<div>
<div>
<div>Dear Developers and
Users,<br clear="none">
<div><br clear="none">
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
clear="none">
</div>
</div>
<div>Please, which file to
look for information on
the vacuum thickness of
the case.struct?<br
clear="none">
<div><br clear="none">
<div>Thanks a lot for
your time.<br
clear="none">
<div><br clear="none">
Best regards<br
clear="none">
</div>
</div>
</div>
</div>
</div>
<div
class="ydp9c53809fyiv1689774745ydp4141b185yiv1550617418ydpd4dc7d2eyiv9066747396ydp79e17cabsignature">
<p
style="font-family:verdana,
helvetica,
sans-serif;font-size:16px;"><b><font
size="3"
face="verdana,
helvetica, sans-serif"><i>Lawal
<br clear="none">
</i></font></b></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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