<div dir="auto">What will be the difference for low cutoff value and high or default cutoff value. Means I'm performing one system at cutoff value 10 and another at 280 or higher. How it will going to affect the result? </div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 16 Oct, 2023, 2:41 pm Jürg Hutter, <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi CUTOFF is the plane wave cutoff used to expand the total density. REL_CUTOFF is the cutoff used to expand a Gaussian with exponent 1. This is needed for the multi-grid algorithm where each Gaussian is integrated on a grid according to its exponent. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> on behalf of Penghchao Zhang <<a href="mailto:pczhang1997@gmail.com" target="_blank" rel="noreferrer">pczhang1997@gmail.com</a>> Sent: Saturday, October 14, 2023 5:33 AM To: cp2k Subject: [CP2K:19364] what is the physical meaning of cutoff and rel_cutoff Dear CP2K group, The way I see it, cutoff is for charge and rel_cutoff is for orbitals. Do you think this is correct? Or could you please explain more about the physical meaning of cutoff and rel_cutoff, do they just have a numerical meaning? (as shown in <a href="https://www.cp2k.org/howto:converging_cutoff#converging_rel_cutoff" rel="noreferrer noreferrer" target="_blank">https://www.cp2k.org/howto:converging_cutoff#converging_rel_cutoff</a>) Thanks in advance! -- 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%2Bunsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0e170dcd-1b73-41c2-8ae3-6383e4150f4fn%40googlegroups.com" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/0e170dcd-1b73-41c2-8ae3-6383e4150f4fn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/0e170dcd-1b73-41c2-8ae3-6383e4150f4fn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/0e170dcd-1b73-41c2-8ae3-6383e4150f4fn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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%2Bunsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB075923F630E278D3D02DA2F19FD7A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB075923F630E278D3D02DA2F19FD7A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</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/CAAMHfU5GgEKeNcAyXX%3DbgCvE0kZKtDmh4PHSOENA%3DQ_%3DL6sL3Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAAMHfU5GgEKeNcAyXX%3DbgCvE0kZKtDmh4PHSOENA%3DQ_%3DL6sL3Q%40mail.gmail.com</a>.