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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Dear Alexandra<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">TRAVIS considers with 27 the full nuclear charge for Co, but CP2K employs in your case most likely a semi-core GTH pseudopotential with 17 valence electrons only (q17). That might explain
the difference of 10=27-17.<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 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 Alexandra Tsybizova <alexandratsybizova@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Monday, 11 April 2022 at 12:54<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:16833] Using TRAVIS to analyze CP2K MD runs using Wannier-Centers<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">Dear cp2k community, <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">I am trying to calculate vibrational spectra from MD simulations using CP2K. <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">I have a metalloorganic cobalt complex for which I am simulating a trajectory with Wannier centers, as has been described here http://www.travis-analyzer.de/files/travis_ir_raman.pdf<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">From a cp2k run I get a name_wannier.xyz trajectory, which I then analyze with TRAVIS. When TRAVIS asks me about charges, I keep the default value for the Wannier centers of 2.0. <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">I also keep the defaults for all other atoms as : <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"> Enter core charge for atom type C: [4.0]<br>
Enter core charge for atom type Co: [27.0]<br>
Enter core charge for atom type H: [1.0]<br>
Enter core charge for atom type N: [5.0]<br>
Enter core charge for atom type O: [6.0]<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">However, when TRAVIS then calculates the total charge of the molecule, it ends up being too high, 11 instead of 1. <br>
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What am I doing wrong? <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">Best regards,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Alexandra <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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