<div dir="ltr"><div>Thank you very much Prof. Thomas Kühne and Dr. Lucas Lodeiro for your valuable suggestions. Now my system is running perfectly fine. Thank you very much very once again.</div><div><br></div><div>With regards</div><div>Shamimul Ahsan<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Oct 2, 2022 at 9:38 PM Lucas Lodeiro <<a href="mailto:elunicolomo@gmail.com">elunicolomo@gmail.com</a>> wrote:<br></div><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">Hello Shamimul Ahsan,<div><br></div><div>An option to avoid the NVT ensemble is starting from an optimized geometry (well converged) and initializing the NVE MD with 2T temperature, where T is the target temperature. If everything performs well after some picoseconds the MD should be oscilate around T, giving T as the average temperature. This framework works well to me for solid state and isolated molecules.</div><div><br></div><div>Regards - Lucas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 2 oct 2022 a las 11:41, Thomas Kühne (<<a href="mailto:tkuehne@gmail.com" target="_blank">tkuehne@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Shamimul Ahsan, <div><br></div><div>the systems needs to be equilibrated in the canonical NVT ensemble first, </div><div>ideally with massive thermosetting. If fo instance your initial geometry originates </div><div>from a geometry optimization, the kinetic energy is in the beginning converted </div><div>into potential energy to yield an equilibrium structure at 298 K, instead of 0 K. </div><div>The same may be true if you have equilibrated the system using another level </div><div>of theory … </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"><div>Am 01.10.2022 um 21:03 schrieb shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com" target="_blank">shamimul1234@gmail.com</a>>:</div><br><div><div>Dear cp2k users,</div><div><br></div><div>I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY) system. I fixed the temp at 298K. But during the simulation temperature drops and fluctuates around 150K. Ideally, it should fluctuate around 298 in NVE ensembles. I have attached my input file. Can anybody go through it and suggest something? Any suggestion will be highly appreciated. <br></div><div><br></div><div>With regards</div><div>Shamimul Ahsan<br></div><div><br></div>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/71e253f5-17a9-4704-bc18-0cd6da19c116n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/71e253f5-17a9-4704-bc18-0cd6da19c116n%40googlegroups.com</a>.<br>
<span id="m_6244651257011668359m_4361208484983183055cid:835f5f9d-1e62-4062-8a25-8e84a436d358"><<a href="http://zeo_nve.in" target="_blank">zeo_nve.in</a>></span></div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="mailto:thomas.kuehne@upb.de" target="_blank">thomas.kuehne@upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></div></div>
</div>
<br></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/D1897F33-5E59-425C-AFF8-F605A1D4A1B0%40gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/D1897F33-5E59-425C-AFF8-F605A1D4A1B0%40gmail.com</a>.<br>
</blockquote></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PK3Z2k-R1APffpVwWK4jfNCtG6Rwm4kac1WqojkLZsmfQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAOFT4PK3Z2k-R1APffpVwWK4jfNCtG6Rwm4kac1WqojkLZsmfQ%40mail.gmail.com</a>.<br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">S.A.M Shamimul Ahsan<div>Scientific Officer-C</div><div>Atomic Mineral Directorate For Exploration & Research</div><div>Department of Atomic Energy</div><div>Government of India</div><div>Nagarbhavi</div><div>Bangalore-560072</div><div>India</div><div><br></div></div></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAK%2BD%3DXvJnrYnXMM67AxtJgxUL4bM1qbeh3UbCdQUn3tGAVacQg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAK%2BD%3DXvJnrYnXMM67AxtJgxUL4bM1qbeh3UbCdQUn3tGAVacQg%40mail.gmail.com</a>.<br />