Mathias, that makes sense. Thank you for the explanation.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 23, 2020 at 1:32:35 AM 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 style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hello Nick<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">The print keyword
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/DOS.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/DOS.html&source=gmail&ust=1603555518525000&usg=AFQjCNGQNuTKSIzcm8AJERveYpg013Cgdw">
DOS</a> was only implemented in Jan 2020, i.e. after the release of CP2K v7.1, and thus it is only available in the current CP2k development version 8.0.<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">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<u></u><u></u></span></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span 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>On Behalf Of </b>Nicholas Winner<br>
<b>Sent:</b> Freitag, 23. Oktober 2020 07:36<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:14101] Print total DOS?<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Hello all,<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">The manual indicates that force_eval/dft/print/dos can be used to print the total density of states, but, when I include this section in my input file, cp2k says it is unrecognized.<u></u><u></u></p>
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<p class="MsoNormal">Any insight on how to rectify this? I can always sum up the PDOS data, but it seems strange that the overall dos could not be printed by the program.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Thanks,<u></u><u></u></p>
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<p class="MsoNormal">Nick Winner<u></u><u></u></p>
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