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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">It is difficult to make any comments without the full input.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
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<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 Hana <holiaei2@illinois.edu><br>
<b>Date: </b>Thursday, 4 May 2023 at 17:36<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18764] VIBRATIONAL ANALYSIS<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I am trying to obtain the normal modes of my gaseous system which contains a molecule (N atoms). First I optimize the geometry of my system with a MAX_FORCE threshold of 0.0005.
Second, in a further calculation, I use the following setting:<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">&VIBRATIONAL_ANALYSIS<br>
INTENSITIES<br>
NPROC_REP 256<br>
DX 0.001<br>
&PRINT<br>
&PROGRAM_RUN_INFO ON<br>
&END<br>
&END<br>
&END<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I get 3N frequency modes all of which are nonzero. However, I expect the analysis to exclude the rotation and translation and return zeros for the first six modes. Is there any explanation
for this? Here is the output (cm^-1) for the first six modes: 26.89, 30.12, 36.90, 55.93, 68.51, 90.65<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks!<o:p></o:p></span></p>
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