<div dir="ltr"><div class="gmail_default" style="font-family:arial black,sans-serif"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 23, 2017 at 2:58 PM, Jalil Mahdizadeh <span dir="ltr"><<a href="mailto:saja.mahdizadeh@gmail.com" target="_blank">saja.mahdizadeh@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Thank you Axel. Hence, I'm thinking about ReaxFF based MD instead. What do you think?</p></blockquote><div><br></div><div><div class="gmail_default" style="font-family:"arial black",sans-serif">using reaxff to do what?</div><div class="gmail_default" style="font-family:"arial black",sans-serif"><br></div><div class="gmail_default" style="font-family:"arial black",sans-serif">axel.</div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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S. J. Mahdizadeh</p><div class="HOEnZb"><div class="h5">
<div class="gmail_extra"><br><div class="gmail_quote">On Oct 23, 2017 10:21 PM, "Axel Kohlmeyer" <<a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>> wrote:<br type="attribution"><blockquote class="m_-2827008634307547397quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-family:arial black,sans-serif"><br></div><div class="gmail_extra"><br><div class="gmail_quote"><div class="m_-2827008634307547397quoted-text">On Mon, Oct 23, 2017 at 2:31 PM, Jalil Mahdizadeh <span dir="ltr"><<a href="mailto:saja.mahdizadeh@gmail.com" target="_blank">saja.mahdizadeh@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Thanks god. I was thinking I'm some kind of hollow man nobody can see me. However, dear axel recently a group of magicians accomplished such a "doomed project" successfully.</p></blockquote></div><div><div style="font-family:"arial black",sans-serif">please note that you asked about "phase transition" without any particular detail of what kind of transition you are after. in the most general case one would assume a solid-liquid or liquid-gas transition. those are activated processes with a significant barrier and all the issues i mentioned. in fact, if somebody is after determining a melting point or similar this way, even classical MD will fail.</div><div style="font-family:"arial black",sans-serif"><br></div><div style="font-family:"arial black",sans-serif">if you look at the transition in the paper you quote, it is a solid-solid transition with rather minimal changes to the geometry and probably a very small activation barrier, if any. yet, those folks still used a very large supercell. that is quite telling.</div><div style="font-family:"arial black",sans-serif"><br></div><div style="font-family:"arial black",sans-serif">at any rate, my statement, that any temperature increase will be "rapid" for AIMD simulations still stands.</div><font color="#888888"><br></font></div><font color="#888888"><div><div style="font-family:"arial black",sans-serif">axel.</div><br></div></font><div class="m_-2827008634307547397elided-text"><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr"> </p>
<p dir="ltr">PHYSICAL REVIEW B 96, 054111 (2017).<br>
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S. J. Mahdizadeh</p><div class="m_-2827008634307547397m_895395080818911343HOEnZb"><div class="m_-2827008634307547397m_895395080818911343h5">
<div class="gmail_extra"><br><div class="gmail_quote">On Oct 23, 2017 9:16 PM, "Axel Kohlmeyer" <<a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-family:arial black,sans-serif"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 23, 2017 at 1:04 PM, Jalil Mahdizadeh <span dir="ltr"><<a href="mailto:saja.mahdizadeh@gmail.com" target="_blank">saja.mahdizadeh@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"><img width="0" height="0" class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183mailtrack-img" alt="" style="display:flex"><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><span class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183gmail-HOEnZb"><span style="font-size:12.8px">Dear QE users,</span><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">I'm going to perform some vc-md with gradually heating/cooling process until achieving phase transition temperature. Does any body know how to do heating/cooling process in vc-md? I know that only "rescaling" option is implemented for vc-md. Could Nobody help me?</div></span></div></div></blockquote></div></div></div></blockquote><div><br></div><div><div style="font-family:"arial black",sans-serif">i suppose nobody has replied, because nobody wanted to tell you that what you are asking about, is a doomed project. </div><div style="font-family:"arial black",sans-serif"><br></div><div style="font-family:"arial black",sans-serif">at the time scales accessible to DFT based MD simulation, heating/cooling will *always* be rapid.</div><div style="font-family:"arial black",sans-serif">also, it is a good idea to stay away from phase transition temperatures, since there you will have very bad sampling of phase space and suffer from massive finite size effects.</div><br></div><div><div style="font-family:"arial black",sans-serif">axel.</div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><span class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183gmail-HOEnZb"><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Cheers. </div><font color="#888888"><br></font></span></div><span class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183gmail-HOEnZb"><font color="#888888"></font></span></div><span class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472HOEnZb"><font color="#888888">
</font></span></blockquote></div><span class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183gmail_signature"><div dir="ltr">S. J. Mahdizadeh</div></div>
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