Now, that is good news!<div><br /></div><div>Thank you!<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Op dinsdag 17 oktober 2023 om 16:33:09 UTC+2 schreef Krack Matthias:<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-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi Vincent<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">If you still have the .restart and .wfn files written after the final step of your GEO_OPT run, you can restart the run using these files by adding the <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html&source=gmail&ust=1697640470250000&usg=AOvVaw3ssjl2zOmNby5xqm9FNaV6">&EXT_RESTART</a> section to your input file (as well as <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SCF_GUESS" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html%23CP2K_INPUT.FORCE_EVAL.DFT.SCF.SCF_GUESS&source=gmail&ust=1697640470251000&usg=AOvVaw20gC92mmIOf7Nsl8oW3mPY"> SCF_GUESS</a> restart in the &SCF section if not set already) and activate the print key for the cube file printing in your .inp file.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Vincent <<a href data-email-masked rel="nofollow">student...@gmail.com</a>><br> <b>Date: </b>Tuesday, 17 October 2023 at 15:25<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19374] CUBE-files<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear CP2K users,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I just performed a series of geometry optimizations using DFT. I want to do QTAIM charge analysis (Bader) with the QTAIM code from the Henkelman group. I recently learnt that these calculations require a cube file of the electron densities which were calculated using my DFT calculations and they could have been acquired by changing the E_DENSITY_CUBE option.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">How can I get the cube files from the electron densities that I calculated/will again calculate? IS it possible without redoing all the DFT-calculations? I am using cp2k version 7.1. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Greetings,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Vincent<u></u><u></u></span></p> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0fd6cc97-d022-410b-af44-03b46408ccd5n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=https://groups.google.com/d/msgid/cp2k/0fd6cc97-d022-410b-af44-03b46408ccd5n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697640470251000&usg=AOvVaw10S42YrS-8yGa9_t3CGGpm"> https://groups.google.com/d/msgid/cp2k/0fd6cc97-d022-410b-af44-03b46408ccd5n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> </blockquote></div> <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/d6544bd6-b13d-4dd9-b843-f53c3c2746ben%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d6544bd6-b13d-4dd9-b843-f53c3c2746ben%40googlegroups.com</a>.<br />