<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 dir="ltr" class="gmail_attr">On Thu, Jun 29, 2023 at 9:20 AM 'RASHMI BRAHMA' via cp2k <<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.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">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>
<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/10d5b25d-693b-4faa-b132-cc7041f26db8n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/10d5b25d-693b-4faa-b132-cc7041f26db8n%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/81faf5de-b1cf-4a5c-a5e2-b45acaf6b772n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/81faf5de-b1cf-4a5c-a5e2-b45acaf6b772n%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: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/CAK%2B-SSg0qaBzAAvwb_i_hXJU3Aw1xFrOKSjtosC95c%2B_x%3DnUnw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAK%2B-SSg0qaBzAAvwb_i_hXJU3Aw1xFrOKSjtosC95c%2B_x%3DnUnw%40mail.gmail.com</a>.<br />