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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Rajanikant<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You should decrease EPS_DEFAULT at least to 1.0E-12 or less. Tighter settings for other parameters might also be needed.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of rajanikanta rana <rkrsinu@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Monday, 11 July 2022 at 06:55<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17299] Negative vibrational frequency<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hii, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">While doing vibrational analysis of a molecule. i am getting negative frequencies, initially i put max_force in GEO_OPT section 0.0005 then, changed to 10^-8. Due to this no. of negative frequency decreases from
30 to 12. although i increased the cell parameter, again am getting negative frequency, i have attached the input file and .mol file. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thanks for your time!<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Rajanikant<o:p></o:p></p>
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