<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;}
/* 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="DE-CH" style="mso-fareast-language:EN-US">Dear Florian<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="EN-US" style="mso-fareast-language:EN-US">The MOLECULAR_PROPERTIES keyword in the &VORONOI section is only available since Jan 31, 2022 in the current CP2K master (see
<a href="https://github.com/cp2k/cp2k/pull/1916">PR #1916</a>). Take care to select the right manual version.<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">Best regards<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">Matthias<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>
<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 Florian Pabst <email.to.pabst@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Saturday, 2 July 2022 at 15:51<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17262] Unknown keyword in VORONOI section<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Dear all,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">when trying to print out molecular properties obtained via the Voronoi integration in the VORONOI section using the keyword MOLECULAR_PROPERTIES, I get the error message
<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">"found an unknown keyword MOLECULAR_PROPERTIES in section VORONOI", although it should work according to the manual. Likewise, the MOLPROP_FILE_NAME keyword gives an error, while other keywords from the VORONOI
section work. I tried the three pre-compiled .ssmp versions of cp2k since the Voronoi section was implemented, i.e. versions 8.1, 8.2 and 9.1.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Can anybody help me with this?<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Thanks in advance,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Florian<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/e5ba6793-87d5-4b99-b1ac-7c03223956a0n%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/e5ba6793-87d5-4b99-b1ac-7c03223956a0n%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/EC1F4C5C-66EB-4C9A-9D2B-71F0D8286A08%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/EC1F4C5C-66EB-4C9A-9D2B-71F0D8286A08%40psi.ch</a>.<br />