I have done optimization prior to frequency calculation. I have then put the optimized coordinates in the frequency input. <br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 7, 2023 at 3:03:15 PM UTC+5:30 Victor Volkov 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"><div>Good day, Rashmi.</div><div><br></div><div>
<div>
<div>Does VIBRATIONAL_ANALYSIS</div><div>employ the &GEO_OPT section (even if it is included in the input)<br></div><div>to run the structural optimization under the proper thresholds?</div><div><br></div><div>I am not sure.</div><div>I do not think so.<br></div>
</div>
</div><div></div><div><br></div><div>I run GEO_OPT as a devoted job prior <br></div><div>any vibrational analysis.
</div><div><br></div><div></div><div></div><div>If you confirm optimization done according to the thresholds,</div><div>then, observing negative frequencies (upon the consequent vibrational analysis)</div><div>would be a proper question to post to the developers.<br></div><div><br></div><div>Sincerely,<br></div><div>Victor<br></div><div><br></div><div><br></div><div><br>
</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 7, 2023 at 10:03 AM 'RASHMI BRAHMA' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.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">Hello Victor<div><br></div><div>Thank you for your suggestion. I have tried incorporating it in my input file, but I am still getting negative frequencies.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 29, 2023 at 12:27:29 PM UTC+5:30 Victor Volkov 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>Hello Rashmi.</div><div><br></div><div>In the &GEO_OPT section, you have<br></div><div> MAX_DR 1.0E-03<br> MAX_FORCE 1.0E-03<br> RMS_DR 1.0E-03<br> RMS_FORCE 1.0E-03<br></div><div><br></div><div></div><div>May be, you need <br> MAX_DR 1.0E-06<br> RMS_DR 1.0E-06 <br> MAX_FORCE 1.0E-07<br> RMS_FORCE 1.0E-07</div><div>or even more demanding criteria.<br></div><div><br></div><div>Victor<br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 29, 2023 at 9:20 AM 'RASHMI BRAHMA' via cp2k <<a rel="nofollow">cp...@googlegroups.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">I have attached the input file and outfput files generated from it. <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 28, 2023 at 12:56:35 PM UTC+5:30 Victor Volkov 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>Hello, dear Rashmi.</div><div>I am not a developer of CP2K.</div><div><br></div><div>First, may be, you need to search through previous communications on the discussion group</div><div>(using keywords like "vibrations", "normal modes" etc) to study them sorting what might be relevant or not. <br></div><div><br></div><div>Second, I do not think anybody would be able to give you a clear answer for your question</div><div>since setting a system and configuring various parameters is rather demanding - you would need to</div><div>attach an input that somebody would try to approach.</div><div><br></div><div>Third, the term you use "visualize" is not clear.</div><div>If you ask how to image atomic displacements about computed normal modes,</div><div>this concerns using other software but not CP2K.</div><div>For example, it is possible to use molden.</div><div>
<div>(Sometimes, I program displacement images in Mathematica.)</div>
</div><div>Again, using "visualize" is not clear.</div><div><br></div><div>I hope, these comments would help you to attract attention of the developers.</div><div><br></div><div>Victor <br></div><div><br></div><div><br></div><br><div> <br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 28, 2023 at 10:06 AM 'RASHMI BRAHMA' via cp2k <<a rel="nofollow">cp...@googlegroups.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">Hello<div><br></div><div>I am new to cp2k, and I keep getting negative frequencies even after optimization of the coordinates of my system. Can anyone help me how can i visualize those or remove those negative frequencies from my system? Please help me out.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 27, 2023 at 7:57:35 PM UTC+5:30 RASHMI BRAHMA 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 everyone<div><br></div><div>Can anyone tell me where can I visualize negative frequencies that is occurring in my system?</div></blockquote></div>
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