<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body><div><div style="font-family: Calibri,sans-serif; font-size: 11pt;">Search for old walter kob papers, or old alfredo pasquarello papers.<br><br>Cheers<br><br>Layla</div></div><div dir="ltr"><hr><span style="font-family: Calibri,sans-serif; font-size: 11pt; font-weight: bold;">Da: </span><span style="font-family: Calibri,sans-serif; font-size: 11pt;"><a href="mailto:sarahalpine1@gmail.com">Sarah Alpine</a></span><br><span style="font-family: Calibri,sans-serif; font-size: 11pt; font-weight: bold;">Inviato: </span><span style="font-family: Calibri,sans-serif; font-size: 11pt;">24/02/2016 22:10</span><br><span style="font-family: Calibri,sans-serif; font-size: 11pt; font-weight: bold;">A: </span><span style="font-family: Calibri,sans-serif; font-size: 11pt;"><a href="mailto:pw_forum@pwscf.org">PWSCF Forum</a></span><br><span style="font-family: Calibri,sans-serif; font-size: 11pt; font-weight: bold;">Oggetto: </span><span style="font-family: Calibri,sans-serif; font-size: 11pt;">Re: [Pw_forum] Amorphous Solid</span><br><br></div><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 class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 24, 2016 at 12:23 PM, Layla Martin-Samos <span dir="ltr"><<a href="mailto:lmartinsamos@gmail.com" target="_blank">lmartinsamos@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;"><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 class="h5">2016-02-24 20:46 GMT+01:00 Sarah Alpine <span dir="ltr"><<a href="mailto:sarahalpine1@gmail.com" target="_blank">sarahalpine1@gmail.com</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;"><div><div class="h5"><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>
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