<div dir="ltr"><div><div><div>Dear Matthias, </div>thank you very much for your answer, but this confuses me then. In the default case I can use OT but as soon as I define a KPOINTS section with the scheme gamma of the size 1x1x1 I can not use the OT section anymore. When Gamma point only calculations are the default, then why does cp2k behave differently as soon as I explicitly state that I want to use Gamma point calculations in the input file? Another question would be: why is there an option in the Kpoints section to use SCHEME GAMMA which behaves differently compared to the default without this option set. </div>Best regards, </div>Benedikt Schier </div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Di., 17. Okt. 2023 um 11:36 Uhr schrieb Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>>: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> <div lang="en-CH"> <div> Dear Benedikt CP2K performs Gamma point only calculations by default. Best Matthias <div id="m_7506909096162336113m_-597618879098257743mail-editor-reference-message-container"> <div> <div style="border-width:1pt medium medium;border-style:solid none none;border-color:rgb(181,196,223) currentcolor currentcolor;padding:3pt 0cm 0cm"> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Benedikt Schier <<a href="mailto:benedikt.schier@gmail.com" target="_blank">benedikt.schier@gmail.com</a>> Date: Tuesday, 17 October 2023 at 11:00 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:19370] default for kpoints </div> Dear Cp2k Group, I am new to cp2k and currently working on a project where I have to use it. I am using cp2k 6.1 because I have a modified implementation of it that was not done for newer versions. I wanted to ask what exactly the default procedure is when I do not specify anything in the kpoint section. I always thought the default is simply one kpoint at the gamma point but when I explicitly defined the kpoint section with one kpoint at the gamma point, some features (like OT) got disabled which are available in the default case. So what exactly is the default when I do not define the Kpoints section? <div> Thanks in advance. </div> <div> </div> <div> Best regards, Benedikt Schier </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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e375a389-63ef-4ce7-bbb4-63e846827b5cn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/e375a389-63ef-4ce7-bbb4-63e846827b5cn%40googlegroups.com</a>. </div> </div> </div> </div> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/ca2nzW2XQDo/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/ca2nzW2XQDo/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082716BBB03965525D0B4AD4F4D6A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082716BBB03965525D0B4AD4F4D6A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>. </div></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/CANP5VaErNirKSVfA%2Btfa%2B3GqS4pYBzqFg9pOkK0ZwGkd4h9w_Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CANP5VaErNirKSVfA%2Btfa%2B3GqS4pYBzqFg9pOkK0ZwGkd4h9w_Q%40mail.gmail.com</a>.