<div dir="ltr"><div class="gmail_default" style="font-size:small">Dear Manzoor,</div><div class="gmail_default" style="font-size:small">Please send me your CONTCAR, I will Send you XYZ format.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Regards</div><div class="gmail_default" style="font-size:small">Rizwan</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div style="font-size:12.8px"><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">-------</span></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline"></span><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline"><b>Dr Rizwan Nabi</b></span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">Research Associate "European Research Council Fellow"</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">Department of Chemistry, The University of Manchester</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">Oxford Road, Manchester, M13 9PL, United Kingdom</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">t: +44 (0)742 447 4940</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">e: <a href="mailto:rizwa...@manchester.ac.uk" target="_blank">rizwa...@manchester.ac.uk</a></span></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;vertical-align:baseline"><font face="Times New Roman, Times, serif"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline">w: </span><a href="http://nfchilton.com/people.html" style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline" target="_blank"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline;color:rgb(0,0,0)">http://nfchilton.com/people.html</span></a><br style="color:rgb(32,31,30);font-size:15px"></font></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 3, 2021 at 4:21 PM DAR MANZOOR <<a href="mailto:mann...@gmail.com">mann...@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">Dear Dr. Rizwan,<div><br></div><div>I don't think there is a problem with the structure of C2N monolayer. Its structure is well documented in literature. However, I feel I may be making some mistake in terms of the format of the xyz file and cell parameters in the input file. If you know how generate the xyz coordinates for VASP CONTCAR in the CP2K format, that might help me troubleshoot this problem.</div><div><br></div><div>Manzoor</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 3, 2021 at 7:19 PM Rizwan Nabi <<a href="mailto:rizwan...@gmail.com" target="_blank">rizwan...@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"><div class="gmail_default" style="font-size:small">Dear Manzoor,</div><div class="gmail_default" style="font-size:small">Can you just add H atoms on all the C atoms and Re-run the calculations. I guess the problem is with the Carbon valency. Please let me know if this works?</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Regards</div><div class="gmail_default" style="font-size:small">Rizwan</div><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">-------</span></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline"></span><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline"><b>Dr Rizwan Nabi</b></span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">Research Associate "European Research Council Fellow"</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">Department of Chemistry, The University of Manchester</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">Oxford Road, Manchester, M13 9PL, United Kingdom</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">t: +44 (0)742 447 4940</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline">e: <a href="mailto:rizwa...@manchester.ac.uk" target="_blank">rizwa...@manchester.ac.uk</a></span></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline"><font face="Times New Roman, Times, serif"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline">w: </span><a href="http://nfchilton.com/people.html" style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline" target="_blank"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;vertical-align:baseline;color:rgb(0,0,0)">http://nfchilton.com/people.html</span></a><br style="color:rgb(32,31,30);font-size:15px"></font></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 3, 2021 at 2:15 PM DAR MANZOOR <<a href="mailto:mann...@gmail.com" target="_blank">mann...@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="auto">Dear Rizwan,<div dir="auto"><br></div><div dir="auto">Thanks for your reply. I am using an overall charge of zero. I have run the same system in VASP and it relaxes smoothly. However here I faced the same problem even when I tried to relax the structure. The structure just breaks away whether I run the geometry optimization or MD.</div><div dir="auto"><br></div><div dir="auto">Best wishes,</div><div dir="auto">Manzoor</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon 3 May, 2021, 6:36 PM Rizwan Nabi, <<a href="mailto:rizwan...@gmail.com" target="_blank">rizwan...@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>Dear Manzoor, </div><div>Please check If the charges are correct. From Your Coordinate file, the valency seems unsatisfied.</div><div>I can not see any double bonds in the structure. </div><div><br></div><div>Regards</div><div>Rizwan</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 3, 2021 at 1:34:58 PM UTC+1 <a href="mailto:ma...@gmail.com" rel="noreferrer" target="_blank">ma...@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="auto">Dear Users,<div dir="auto"><br></div><div dir="auto">I will be extremely grateful if anyone can take some time to look into the above problem.</div><div dir="auto"><br></div><div dir="auto">Best wishes,</div><div dir="auto">Manzoor</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat 1 May, 2021, 11:06 PM DAR MANZOOR, <<a rel="nofollow noreferrer">ma...@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">Dear CP2K developers,<div><br></div><div>I am new to CP2K and am trying to run abinitio MD simulation on a Ta2 dimer supported on C2N monolayer. However, as i run the calculation the structure completely breaks and looks too weird. I am attaching the input and output files here. I will be grateful if someone can look into the files and help me troubleshoot the issue. Thanks in advance.<br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr">Regards & best wishes<br>Dr. Manzoor A. Dar,</div><div>Assistant Professor,</div><div>Dept. of Chemistry,</div><div>IUST Awantipora.<br></div></div></div></div></div></div> </blockquote></div> </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:cp...@googlegroups.com" rel="noreferrer" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2ae6eb9e-43b0-4c6f-8b5a-417f7e343749n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/2ae6eb9e-43b0-4c6f-8b5a-417f7e343749n%40googlegroups.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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAKNVsq43v%2BuBTPumOkLO%3D23cpVwkfNU08-vrvPTTvhhoz2KMQg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAKNVsq43v%2BuBTPumOkLO%3D23cpVwkfNU08-vrvPTTvhhoz2KMQg%40mail.gmail.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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAFme2NQPnoweyGbbCzwgQ9KuQS%2BtdxW3oJdmZh8%3DGDu1dJf6WQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAFme2NQPnoweyGbbCzwgQ9KuQS%2BtdxW3oJdmZh8%3DGDu1dJf6WQ%40mail.gmail.com</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr">Regards & best wishes<br>Dr. Manzoor A. Dar,</div><div>Assistant Professor,</div><div>Dept. of Chemistry,</div><div>IUST Awantipora.<br></div></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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAKNVsq6wTECgsUoViVLCDumvUw9qw5a_c%2BreHBtCweZna7uMZg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAKNVsq6wTECgsUoViVLCDumvUw9qw5a_c%2BreHBtCweZna7uMZg%40mail.gmail.com</a>.<br> </blockquote></div>