Dear Nick,<div><br></div><div>To obtain the total DOS just use the list of eigenvalues given in any PDOS output file, and assign a coefficient 1 to all of them</div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 23, 2020 at 10:32:35 AM 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;">





<div lang="EN-US" link="blue" vlink="purple">
<div>
<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=1603543033294000&usg=AFQjCNGaXEjTNy3coycBvqJutivM1l9TZA">
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>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<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>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<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>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Thanks,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">Nick Winner<u></u><u></u></p>
</div>
</div></div><div lang="EN-US" link="blue" vlink="purple"><div><p class="MsoNormal">-- <br></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div><p class="MsoNormal">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div><p class="MsoNormal">
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d09214a9-f2b2-46cb-a031-9148a49a6a2bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/d09214a9-f2b2-46cb-a031-9148a49a6a2bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1603543033295000&usg=AFQjCNH0b4pUUcROslS4ITkusHckXfOMSQ">
https://groups.google.com/d/msgid/cp2k/d09214a9-f2b2-46cb-a031-9148a49a6a2bn%40googlegroups.com</a>.<u></u><u></u></p>
</div>
</div>

</blockquote></div>