<div dir="auto"><div>Hello Paulatto,</div><div dir="auto">I am doing MD calculation using pw.x.</div><div dir="auto">first i melt my system at high temperature and then using "reduce-T" option, i am quenching the system. But during quenching my pressure fluctuates largely (as i mentioned). This is can be done under NVT ensemble.</div><div dir="auto">If i will use NPT ( cell_dynamics) then i can't use "reduce-T" option and i couldn't quench the system.</div><div dir="auto">I just want to make zero pressure oscillation during md calculation by setting ion_temperature=reduce-T option. And i am varying temperature from 1000 K to 900 K to 800 K upto room temperature 300K.</div><div dir="auto"><br></div><div dir="auto">I hope i make it clear.</div><div dir="auto"><br></div><div dir="auto">Thanks</div><div dir="auto"><br></div><div dir="auto">Regard</div><div dir="auto"><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sat, 16 Mar, 2024, 6:26 pm Lorenzo Paulatto, <<a href="mailto:lorenzo.paulatto@cnrs.fr" target="_blank" rel="noreferrer">lorenzo.paulatto@cnrs.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
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<div>On 16/03/2024 12:17, Jayraj Anadani
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">hello <span style="color:rgb(31,31,31);font-size:0.875rem;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif">Paulatto</span>,
<div>but in cell_dynamics all options for pressure control are
for vc-md and vc-relax. and i want to control pressure during
ion_temperature=reduce-T option.</div>
</div>
</blockquote>
<p>Dear Jayraj,</p>
<p>it is not very clear what you want to do. You can have constant
NVT, or NVE or NPT, or NPE. But it looks to me that you want
constant instantaneous P and V, which is impossible as P is a
macroscopic quantity, it only makes sense on average.<br>
</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<blockquote type="cite">
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<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
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and economic cooperation amongst peoples<br>
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