<html><head></head><body><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>
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On Wednesday, May 2, 2018, 8:49:58 AM GMT+8, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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<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">
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<p>For example, if you look at the struct file at:<br clear="none">
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<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">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10104/FeCoAl31.17.struct</a><br clear="none">
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The lattice parameters are:<br clear="none">
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a = 5.414068 bohr, b = 5.414068 bohr, c = 65.769000 bohr<br clear="none">
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The atomic position of atom 1 is:<br clear="none">
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X=0.00000000 Y=0.00000000 Z=0.00000000 => Z=1-0.00000000 = 1<br clear="none">
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The atomic position of atom 18 is:<br clear="none">
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18: X=0.00000000 Y=0.00000000 Z=0.50298923 => Z=0.502989<br clear="none">
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It looks like there is a vacuum between Z = 0.502989 and Z = 1.Â
This seems to be a vacuum thickness of ~33 bohr [=(1-0.502989)*c =
(1-0.502989)*65.769 bohr].<br clear="none">
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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">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">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">http://jp-minerals.org/vesta/en/features.html</a> ], then
maybe could also get the vacuum thickness that way.<br clear="none">
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<div class="ydp9c53809fyiv1689774745yqt2455907065" id="ydp9c53809fyiv1689774745yqtfd20876"><div class="ydp9c53809fyiv1689774745moz-cite-prefix">On 5/1/2018 7:56 AM, Lawal Mohammed
wrote:<br clear="none">
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<div>Dear Developers and Users,<br clear="none">
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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">
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<div>Please, which file to look for
information on the vacuum thickness of the
case.struct?<br clear="none">
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<div>Thanks a lot for your time.<br clear="none">
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Best regards<br clear="none">
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<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">
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