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<p>I would also like to add that questions involving VNL and its use
with QE should be preferentially posted on the QuantumWise Forum:</p>
<p><a class="moz-txt-link-freetext" href="http://quantumwise.com/forum/">http://quantumwise.com/forum/</a><br>
</p>
Thanks, <br>
Daniele<br>
<br>
<div class="moz-cite-prefix">On 09/28/2016 05:53 PM, Daniele Stradi
wrote:<br>
</div>
<blockquote
cite="mid:60dca2b0-9446-290e-dea3-0a775f2ff53f@quantumwise.com"
type="cite">
<meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
<p>Hi Lorenzo, <br>
</p>
<p>VNL saves the atomic coordinates of the system in the
"{crystal}" form. <br>
</p>
<p>From the input file description page (<i><a
moz-do-not-send="true" class="moz-txt-link-freetext"
href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html</a></i>),
card: ATOMIC POSITIONS:<br>
</p>
<p><i>crystal : atomic positions are in crystal coordinates, i.e.</i><i><br>
</i><i> in relative coordinates of the primitive
lattice</i><i><br>
</i><i> vectors as defined either in card
CELL_PARAMETERS</i><i><br>
</i><i> or via the ibrav + celldm / a,b,c... variables</i></p>
<p>Therefore, if one modifies the lattice vectors in a PW input
file exported from VNL, the atomic coordinates are also
indirectly modified. <br>
</p>
<p>You should add the vacuum gap from within VNL before exporting
the PW input file. <br>
</p>
<p>Cheers, <br>
</p>
<p>Daniele</p>
<pre class="moz-signature" cols="72">--
-------------------------------------------------------------
Daniele Stradi, PhD
Scientific Specialist
QuantumWise A/S
Tel: +45 699 01 888
Mail: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:daniele.stradi@quantumwise.com">daniele.stradi@quantumwise.com</a>
Skype: daniele.stradḯ
Linkedin: <a moz-do-not-send="true" class="moz-txt-link-freetext" href="https://www.linkedin.com/in/daniele-stradi-23797137">https://www.linkedin.com/in/daniele-stradi-23797137</a>
-------------------------------------------------------------</pre>
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charset=UTF-8">
</p>
<div class="moz-cite-prefix">On 09/28/2016 08:23 AM, Jess
Wellendorff wrote:<br>
</div>
<blockquote
cite="mid:820da64d-1b95-85a5-2ebc-7da6cf2c2d93@quantumwise.com"
type="cite">
<meta content="text/html; charset=UTF-8"
http-equiv="Content-Type">
<p>Dear Lorenzo.</p>
<p>If this is indeed a problem related to Virtual NanoLab, I
will be happy to try to help you out. Could you give more
details on what you did in VNL? And preferably also attach the
generated PWscf input file.</p>
<pre class="moz-signature" cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="http://www.quantumwise.com">www.quantumwise.com</a>
Email: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@quantumwise.com">jess.wellendorff@quantumwise.com</a>
Tel: +45 69901888
--</pre>
<p><br>
</p>
<br>
<div class="moz-cite-prefix">On 09/28/2016 08:18 AM, Stefano de
Gironcoli wrote:<br>
</div>
<blockquote
cite="mid:02A42E67-8ADB-45C6-8FDA-4CF6D45C4D9A@sissa.it"
type="cite">
<meta http-equiv="content-type" content="text/html;
charset=UTF-8">
<div>Looks like a problem in how you 'add vacuum' In your
virtual nanolab step. Difficult to say without further
information.<br>
<br>
stefano
<div>(sent from my phone)</div>
</div>
<div><br>
On 28 Sep 2016, at 06:51, Lorenzo Pedrazzetti <<a
moz-do-not-send="true"
href="mailto:lorenzo.pedrazzetti@polimi.it">lorenzo.pedrazzetti@polimi.it</a>>
wrote:<br>
<br>
</div>
<blockquote type="cite">
<div>
<meta http-equiv="Content-Type" content="text/html;
charset=UTF-8">
<span style="font-family: Arial; font-size:12pt">Goodmorning
qe community,<br>
I created an interface metal/semic by using virtual
nanolab; when I come to check my structure with xcrysden
I notice that, when vacuum is added enlarging the
corresponding CELL_PARAMETERS component, all my atoms
move along that direction, effectively expanding the
cell instead of introducing vacuum layers.<br>
Where do I mess up? I thought the system is such that
fixed celldm () and ATOMIC_POSITIONS all atoms should
not move anymore.<br>
Thanks, have a nice day.<br>
<br>
Sent from my ASUS</span> </div>
</blockquote>
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<pre class="moz-signature" cols="72">--
-------------------------------------------------------------
Daniele Stradi, PhD
Scientific Specialist
QuantumWise A/S
Tel: +45 699 01 888
Mail: <a class="moz-txt-link-abbreviated" href="mailto:daniele.stradi@quantumwise.com">daniele.stradi@quantumwise.com</a>
Skype: daniele.stradḯ
Linkedin: <a class="moz-txt-link-freetext" href="https://www.linkedin.com/in/daniele-stradi-23797137">https://www.linkedin.com/in/daniele-stradi-23797137</a>
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