<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 3:04 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"><p dir="ltr">What we were discusting about (solid-solid phase transition probably).</p></blockquote><div><br></div><div><div class="gmail_default" style="font-family:"arial black",sans-serif">well, it depends on the specifics of the system, and whether reaxff is applicable depends on whether there is a suitable and suitably reliable parameter set.</div><div class="gmail_default" style="font-family:"arial black",sans-serif">nobody but yourself or somebody working on the same kind of problem can make a definite statement. you'll have to carefully study the literature, make tests and benchmarks and also study the thermodynamics of the processes that you are modeling. none of that is specific to QE, either.</div><div class="gmail_default" style="font-family:"arial black",sans-serif">i've told you about as much as somebody with a general stat mech and MD background can tell you.</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">
<p dir="ltr">------------------------------<wbr>------------<br>
S. J. Mahdizadeh</p><div class="HOEnZb"><div class="h5">
<div class="gmail_extra"><br><div class="gmail_quote">On Oct 23, 2017 10:29 PM, "Axel Kohlmeyer" <<a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>> wrote:<br type="attribution"><blockquote class="m_5290567254171122328quote" 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_5290567254171122328quoted-text">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><div style="font-family:"arial black",sans-serif">using reaxff to do what?</div><font color="#888888"><div style="font-family:"arial black",sans-serif"><br></div><div style="font-family:"arial black",sans-serif">axel.</div><br></font></div><div class="m_5290567254171122328elided-text"><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<p dir="ltr">------------------------------<wbr>------------<br>
S. J. Mahdizadeh</p><div class="m_5290567254171122328m_-2882348426566355737HOEnZb"><div class="m_5290567254171122328m_-2882348426566355737h5">
<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_5290567254171122328m_-2882348426566355737m_-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_5290567254171122328m_-2882348426566355737m_-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_5290567254171122328m_-2882348426566355737m_-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>
------------------------------<wbr>------------<br>
S. J. Mahdizadeh</p><div class="m_5290567254171122328m_-2882348426566355737m_-2827008634307547397m_895395080818911343HOEnZb"><div class="m_5290567254171122328m_-2882348426566355737m_-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_5290567254171122328m_-2882348426566355737m_-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_5290567254171122328m_-2882348426566355737m_-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_5290567254171122328m_-2882348426566355737m_-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_5290567254171122328m_-2882348426566355737m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183gmail-HOEnZb"><font color="#888888"></font></span></div><span class="m_5290567254171122328m_-2882348426566355737m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472HOEnZb"><font color="#888888">
</font></span></blockquote></div><span class="m_5290567254171122328m_-2882348426566355737m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_5290567254171122328m_-2882348426566355737m_-2827008634307547397m_895395080818911343m_7849346822402289040m_6634839507442348472m_8384550488490737183gmail_signature"><div dir="ltr">S. J. Mahdizadeh</div></div>
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