<div><br /></div>I suppose in that previous work they managed to get a reasonable electronic structure before running AIMD<div>If you have same coordinates and simulation cell, you should also be able to reproduce their results.</div><div>However, if the coordinates are not consistent with the simulation cell, there are for sure problems. </div><div><br /></div><div>In the paper the only information about the settings are basis set, functional and PW cutoff, that by the way is 600 Ry and not 300.</div><div>Other settings and parameters might need to be adjusted. </div><div><br /></div><div>Regards</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 20, 2023 at 1:43:43 PM UTC+1 vahiyam...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Thank you for your response.<br>I've not checked electronic structure calculation but for aimd simulation I referred to one paper in which they have done the same thing which is to simulate an amorphous system of ZrCu. I have done only one change, that is they have used NPT ensemble and I was getting error using NPT_I ensemble so I have used NVT ensemble. But, is this going to affect the simulation?<div>I've attached the paper for the reference.</div></div><div dir="auto"></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 20 Dec, 2023, 4:18 pm Marcella Iannuzzi, <<a href data-email-masked rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><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">Hi ....<div><br></div><div>There must be something very wrong in the basic electronic structure calculation of this system</div><div>Have you checked whether your settings reproduce some reasonable electronic and structural properties before starting AIMD ?</div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 20, 2023 at 11:27:55 AM UTC+1 <a href rel="noreferrer nofollow" data-email-masked>vahiyam...@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">Anyone can help me through this?</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 7 Dec 2023 at 15:20, Vahiya Mitanshu <<a rel="nofollow noreferrer">vahiyam...@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 cp2k users,<div>I'm performing quenching of the ZrCu system.I have generated the melt system. Now I want to generate an amorphous structure. So I've used an annealing parameter. As in the annealing process we can not use a thermostat. So we can not apply an ensemble which has a thermostat. So I started the run but the temperature is going out of control. Is there any other parameter i have to set in the file. I've attached the input and ener file for reference.</div></div>
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