<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Consolas;
panose-1:2 11 6 9 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi<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">Try to add the section<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="font-family:Consolas;mso-fareast-language:EN-US">&EACH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US">QS_SCF 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-family:Consolas;mso-fareast-language:EN-US">&END EACH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">in &AO_MATRICES.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<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 Andy <ang.dionysos.gao@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Wednesday, 27 July 2022 at 03:42<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17391] print the density_matrix only at the final step<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">I was trying to turn on the printing of the density matrix by setting <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html">AO_MATRICES</a>/<span style="color:blue">DENSITY</span>
to be <span style="color:blue">TRUE.</span> It turns out that the density matrix was printed at every step of the SCF iteration. However, I only want the density matrix at the final step of the SCF iteration. Is there a way to achieve that?
<o:p></o:p></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/66b05881-d525-4dd6-9d4b-f8bdadd65daen%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/66b05881-d525-4dd6-9d4b-f8bdadd65daen%40googlegroups.com</a>.<br>
<br>
<o:p></o:p></p>
</div>
</body>
</html>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/FAF4BC62-5118-4F28-819B-95A362F11FD0%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/FAF4BC62-5118-4F28-819B-95A362F11FD0%40psi.ch</a>.<br />