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Link to a more recent version of the QuantumWise tutorial: <a
href="http://docs.quantumwise.com/tutorials/amorphous_structures.html"><a class="moz-txt-link-freetext" href="http://docs.quantumwise.com/tutorials/amorphous_structures.html">http://docs.quantumwise.com/tutorials/amorphous_structures.html</a></a><br>
<pre class="moz-signature" cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark
web: <a class="moz-txt-link-abbreviated" href="http://www.quantumwise.com">www.quantumwise.com</a>
email: <a class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@quantumwise.com">jess.wellendorff@quantumwise.com</a>
--</pre>
<br>
<div class="moz-cite-prefix">On 02/25/2016 04:34 AM, Sarah Alpine
wrote:<br>
</div>
<blockquote
cite="mid:CAJr6meDbqOLAxF-SQ9bg4ECpKSS4g-2NVQcHGq34aVqQ9tzT0Q@mail.gmail.com"
type="cite">
<div dir="ltr">Great, thanks very much Layla and Alan!<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Feb 24, 2016 at 1:43 PM, Alan
J. R. Ambrozio <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:ambrozio@mit.edu" target="_blank">ambrozio@mit.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div class="gmail_default"
style="font-family:verdana,sans-serif">
<div class="gmail_default" style="font-size:12.8px">Hi
Sarah,</div>
<div class="gmail_default" style="font-size:12.8px"><br>
</div>
<div class="gmail_default" style="font-size:12.8px">You
can do it using Lammps or Quantum Wise. Quantum Wise
has this example using cristobalite. The tutorial is
here <a moz-do-not-send="true"
href="http://quantumwise.com/publications/tutorials/item/845-generating-amorphous-structures"
target="_blank">http://quantumwise.com/publications/tutorials/item/845-generating-amorphous-structures</a> </div>
<div class="gmail_default" style="font-size:12.8px"><br>
</div>
<div class="gmail_default" style="font-size:12.8px">You
can try the trial license. ;)</div>
<div class="gmail_default" style="font-size:12.8px"><br>
</div>
<div class="gmail_default" style="font-size:12.8px">cheers</div>
<div class="gmail_default" style="font-size:12.8px">Alan </div>
</div>
</div>
<div class="gmail_extra">
<div>
<div class="h5"><br>
<div class="gmail_quote">2016-02-24 18:09 GMT-03:00
Sarah Alpine <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:sarahalpine1@gmail.com"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:sarahalpine1@gmail.com">sarahalpine1@gmail.com</a></a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>Thanks for your response, Layla. I don't
know about this process; can you please direct
me to an example or some literature that would
describe it in detail? Is there QE code
anywhere that I can reference?<br>
</div>
Thanks!<br>
</div>
<div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Feb 24,
2016 at 12:23 PM, Layla Martin-Samos <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:lmartinsamos@gmail.com"
target="_blank">lmartinsamos@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px
#ccc solid;padding-left:1ex">
<div dir="ltr">Dear Sarah, you can also
use a cristobalite supercell and make
molecular dynamics at high temperature
to obtain a liquid and then quench it.
<div><br>
</div>
<div>cheers</div>
<div><br>
</div>
<div>Layla</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">
<div>
<div>2016-02-24 20:46 GMT+01:00
Sarah Alpine <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:sarahalpine1@gmail.com"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:sarahalpine1@gmail.com">sarahalpine1@gmail.com</a></a>></span>:<br>
</div>
</div>
<blockquote class="gmail_quote"
style="margin:0 0 0
.8ex;border-left:1px #ccc
solid;padding-left:1ex">
<div>
<div>
<div dir="ltr">
<div>
<div>
<div>
<div>Dear All,<br>
</div>
I am trying to
simulate amorphous
SiO2. If I am correct,
it structures as
tetrahedral
arrangements wherein
all the tetrahedra are
connected, but have
random orientations.
So, what I am
envisioning to do is
create a supercell of
about 20 tetrahedra,
and orient these 20
based on a Monte Carlo
method. Is this the
correct way to
simulate the amorphous
SiO2? And if it is,
are there any
suggestions for how to
use a Monte Carlo
method to find the
atomic positions?<br>
</div>
I'd appreciate any feed
back.<br>
</div>
Thanks,<br>
</div>
Sarah<br>
</div>
<br>
</div>
</div>
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<span class="HOEnZb"><font color="#888888">-- <br>
<div>
<div dir="ltr"><span><font color="#888888">
<div>
<div
style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8000001907349px;background-color:rgb(255,255,255)"><span
style="color:rgb(102,102,102)">Alan J.
R. Ambrozio<br>
Visitant PhD student <br>
</span></div>
<div
style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)"><span
style="color:rgb(102,102,102)"></span><span><font
color="#888888">Room E19-722<br>
<div>Massachusetts Institute of
Technology<br>
857 316-8562<br>
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