Thank you, Jürg! <div class="gmail_quote"><div dir="auto" class="gmail_attr">четверг, 11 июля 2024 г. в 10:32:54 UTC+3, Jürg Hutter: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi this most likely due to the different exponents in the basis sets. The largest exponent (important for the cutoff needed) in Li-q3 : 7 Na-q9 : 23 K-q9: 2.5 You need a higher cutoff for Na or you have to use GAPW. regards JH ________________________________________ From: <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 Stanislav Bachurin <<a href data-email-masked rel="nofollow">bachurin...@gmail.com</a>> Sent: Wednesday, July 10, 2024 11:17 PM To: cp2k Subject: [CP2K:20440] Strange Electronic density on regular grids for Na Good evening, cp2k experts. I encountered an unusual artifact: while optimizing the geometry of various ions in an aqueous environment (using SCRF methods), I found that for the Na cation, the electronic density on regular grids is -7.9999991679. This deviation occurs in all models where the Na+ ion is used. This problem does not occur for lithium and potassium (-2.0000000000 and -8.0000000000, respectively). Is this a serious artifact, or can it be ignored? -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%2540googlegroups.com&source=gmail&ust=1720770777393000&usg=AOvVaw2iBHGSsL-tlU2SAsmeuJHY">https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1720770777393000&usg=AOvVaw27mHUntaWjSF-Mid3orxm9">https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ef383216-eafe-46be-8886-7e1d66ad26aen%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ef383216-eafe-46be-8886-7e1d66ad26aen%40googlegroups.com</a>.