<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" 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 2:15 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="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>
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