Dear
Matthias, <div><br></div><div>indeed, you are correct: I used the GTH pseudopotential on Co with 17 valence electrons. </div><div><br></div><div>Thank you! </div><div><br></div><div>Best,</div><div>Alexandra <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 11 April 2022 at 13:20:49 UTC+2 Matthias Krack 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;">
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<p class="MsoNormal"><span lang="EN-US">Dear Alexandra<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias
<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span><u></u> <u></u></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">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Alexandra Tsybizova <<a href data-email-masked rel="nofollow">alexandra...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Monday, 11 April 2022 at 12:54<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:16833] Using TRAVIS to analyze CP2K MD runs using Wannier-Centers<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear cp2k community, <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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. <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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 <a href="http://www.travis-analyzer.de/files/travis_ir_raman.pdf" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.travis-analyzer.de/files/travis_ir_raman.pdf&source=gmail&ust=1649766098867000&usg=AOvVaw33b0GCR2o1oRuXQS7V0esp">http://www.travis-analyzer.de/files/travis_ir_raman.pdf</a><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">From a cp2k run I get a <a href="http://name_wannier.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://name_wannier.xyz&source=gmail&ust=1649766098868000&usg=AOvVaw1Fj7e-XY1EoLLklK7lropX">name_wannier.xyz</a> 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. <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I also keep the defaults for all other atoms as : <u></u><u></u></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]<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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? <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Best regards,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Alexandra <u></u><u></u></p>
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