<div dir="ltr">Dear Sir,<div>PFA.</div><div>This is the new output file, kindly have a look into it.</div><div>I am getting some errors here.</div><div><br></div><div>Thank you</div><div>With regards<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif" color="#38761d"><i>Renu Bhati</i></font><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ph.D. Scholar</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>C/O Dr. Biswajit Guchhait</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ultrafast Spectroscopy Lab (A201)</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Shiv Nadar Institution of Eminence</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Delhi-NCR</i></font></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 27, 2023 at 2:33 PM Renu Bhati <<a href="mailto:rb386@snu.edu.in">rb386@snu.edu.in</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 Sir,<div>I got your point. Thank you very much for your patience and kind response.</div><div>I will come to you very soon after getting the correct output of this input file.</div><div><br></div><div>Thank you</div><div>With regards<br clear="all"><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif" color="#38761d"><i>Renu Bhati</i></font><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ph.D. Scholar</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>C/O Dr. Biswajit Guchhait</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ultrafast Spectroscopy Lab (A201)</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Shiv Nadar Institution of Eminence</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Delhi-NCR</i></font></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 27, 2023 at 2:01 PM Renu Bhati <<a href="mailto:rb386@snu.edu.in" target="_blank">rb386@snu.edu.in</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 Sir,<div>Thank you so much for your response.</div><div>I will try to run this job again and I will check this warning which is given in the output file.</div><div>You are saying that the input and output files that I have posted do not correspond one to the other, I didn't get this point. Because I have shared what I have got after running the job.</div><div><br></div><div>Thank you</div><div>With regards</div><div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif" color="#38761d"><i>Renu Bhati</i></font><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ph.D. Scholar</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>C/O Dr. Biswajit Guchhait</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ultrafast Spectroscopy Lab (A201)</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Shiv Nadar Institution of Eminence</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Delhi-NCR</i></font></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 27, 2023 at 1:19 PM Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com" target="_blank">marci.akira@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">Dear Renu Bhati<div><br></div><div>In the posted output file you can read</div><div>WARNING| Particles: 140 16 at distance [au]: 0.00000000</div><div>Start from there. </div><div><br></div><div>By the way, the input and output files that you posted do not correspond one to the other. </div><div>Regards</div><div>Marcella</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 27, 2023 at 9:33:36 AM UTC+2 Renu Bhati 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 Sir,<div>Thank you very much for your email.</div><div>I have generated these coordinates by running the classical MD production run. These are 420 atoms so I am not able to understand how I can manage the coordinates to avoid them from overlapping.</div><div>Kindly help me regarding this issue.</div><div><br></div><div><br></div><div>Thank you</div><div>With regards <br clear="all"><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif" color="#38761d"><i>Renu Bhati</i></font><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ph.D. Scholar</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>C/O Dr. Biswajit Guchhait</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Ultrafast Spectroscopy Lab (A201)</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Shiv Nadar Institution of Eminence</i></font></div><div style="color:rgb(136,136,136)"><font face="comic sans ms, sans-serif" color="#38761d"><i>Delhi-NCR</i></font></div></div></div></div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 27, 2023 at 12:59 PM Marcella Iannuzzi <<a 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"><div><br></div><div>Dear ...</div>Check the coordinates, there are overlapping or too close atoms.<div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 27, 2023 at 9:17:40 AM UTC+2 Renu Bhati 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">Hello,<div>I am very new to CP2K. I have started to use CP2K few weeks earlier only. I am trying to run the geometry optimization of the system where I have taken 1:3 Tetraethyl Ammonium Bromide : Ethylene Glycol. While running the job I am getting an error <font color="#000000"><span style="font-weight:bold;background-color:yellow">GEOMETRY wrong or EMAX_SPLINE too small!</span><span style="background-color:white"><b> </b>Kindly help me regarding this issue I am not able to resolve it.</span></font></div><div><font color="#000000"><span style="background-color:white">I have attached the input file and the output file here for your persual.</span></font></div><div><font color="#000000"><span style="background-color:white"><br></span></font></div><div><font color="#000000"><span style="background-color:white">Thanks in advance for your help. </span></font></div></blockquote></div> <p></p></blockquote></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"> -- <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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c691f699-0064-4058-9c20-00c4f3371a8en%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/c691f699-0064-4058-9c20-00c4f3371a8en%40googlegroups.com</a>.<br> </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: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/7c743aca-c393-4069-884a-5040ab059fe9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/7c743aca-c393-4069-884a-5040ab059fe9n%40googlegroups.com</a>.<br> </blockquote></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: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/CACzpmPiJMF5Le54Wf9zdfV3yOnRS_z4O5QtNCpsOnmAi1Suapg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACzpmPiJMF5Le54Wf9zdfV3yOnRS_z4O5QtNCpsOnmAi1Suapg%40mail.gmail.com</a>.<br />