Thank you<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 9 July 2021 at 01:14:08 UTC-7 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="DE" style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Tue<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d">„K_e“ defines an energy in Kelvin.
</span><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d">The conversion factor Hartree to Kelvin used by CP2K is printed in the output header:
<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Consolas;color:#1f497d">[a.u.] -> [K]                                              3.15774647902944E+05<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>Tue Boesen<br>
<b>Gesendet:</b> Donnerstag, 8. Juli 2021 22:23<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:15709] K_e energy unit<u></u><u></u></span></p>
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<p class="MsoNormal">The Lennard Jones potential has the default unit K_e, but as far as I can see the unit is not explained anywhere.<u></u><u></u></p>
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<p class="MsoNormal"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html&source=gmail&ust=1626046202157000&usg=AFQjCNE4hCAg6_CKu5_PoFiAL20ld88lqw">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html</a><u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><a href="https://manual.cp2k.org/trunk/units.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/units.html&source=gmail&ust=1626046202157000&usg=AFQjCNG7UbPqIXmFO1UGvO5fODOYdXnyKQ">https://manual.cp2k.org/trunk/units.html</a><u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">What is K_e and how does it relate to Hartree energy or Joule?<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Cheers<u></u><u></u></p>
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<p class="MsoNormal">Tue<u></u><u></u></p>
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