<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=Windows-1252"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></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="font-size:11.0pt;mso-fareast-language:EN-US">Dear Léon<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The E_DENSITY_CUBE file data are only calculated in CP2K’s post-SCF routine and therefore the QS_SCF parameter does not have any impact. As a workaround, you can either try to hack the code or force a stop of the SCF iteration after different numbers of SCF steps using the MAX_SCF input parameter.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula@uantwerpen.be><br> <b>Date: </b>Monday, 27 January 2025 at 16:16<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:21079] Re: Printing E_DENSITY_CUBE at each SCF step<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> P.S. The input file I provided was the one with E_DENSITY_CUBE set to MEDIUM, so this will not give any cube files if someone were to try it out. In attachment you can find the input file with the MEDIUM keyword removed.<o:p></o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Monday, 27 January 2025 at 16:13:12 UTC+1 Léon Luntadila Lufungula wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">Dear all,<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">For teaching purposes I wanted to print the electron density at each SCF step to show to my students how the electron density varies going from the initial superposition of atomic densities to the final molecular density. However, even with the FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE/EACH/QS_SCF parameter set to 1 it does not print the cube files within a SCF loop, only those for each GEO_OPT step. <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">I've tried setting the SECTION_PARAMETERS for E_DENSITY_CUBE to MEDIUM, HIGH and even DEBUG, but this even stopped printing them alltogether, while ON or SILENT prints only those of the GEO_OPT calculation. Therefore, I was wondering if there is a way to do this or if it is just impossible to do at present?<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">Kind regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Léon<o:p></o:p></p> </div> </blockquote> </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 visit <a href="https://groups.google.com/d/msgid/cp2k/f409a3b0-df31-4f39-994a-c2560eea6d6dn%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/f409a3b0-df31-4f39-994a-c2560eea6d6dn%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </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 visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274FAE95C5580ED8450D45F4EC2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274FAE95C5580ED8450D45F4EC2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />