<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 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_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_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 class="gmail_default" 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 class="gmail_default" style="font-family:"arial black",sans-serif"><br></div><div class="gmail_default" 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 class="gmail_default" 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 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"><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_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_8384550488490737183gmail-HOEnZb"><font color="#888888">‌</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_8384550488490737183gmail_signature"><div dir="ltr">S. J. Mahdizadeh</div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">Dr. Axel Kohlmeyer  <a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>  <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>College of Science & Technology, Temple University, Philadelphia PA, USA<br>International Centre for Theoretical Physics, Trieste. Italy.</div>
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