<div>Dear Professor Hutter!</div><div><br /></div><div>Thank you for answering my question! This was very helpful for me to safe time.</div><div><br /></div><div>You write that the combination of GAPW and LS_SCF methods is not valid but it seems that the cp2k software produces some results with these settings. </div><div>There is no segmentation fault or abort when for example calculating energies (RUN_TYPE ENERGY). <br /></div><div><br /></div><div>Thank you again and I would like to pass on best greetings in the name of the Oostenbrink group from Vienna to you.<br /></div><div><br /></div><div>Best regards,</div><div>Johannes<br /></div><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">torsdag den 4. januar 2024 kl. 10.40.12 UTC+1 skrev Jürg Hutter:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>Unfortunately, many options are not compatible with LS_SCF (calculates
<br>the density matrix only, no orbitals).
<br>The linear response options are not possible and also GAPW is not
<br>available. GAPW is needed in your case if you want to use an all
<br>electron setup (POTENTIAL ALL).
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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 Johannes Stöckelmaier <<a href data-email-masked rel="nofollow">j.stoec...@gmail.com</a>>
<br>Sent: Tuesday, January 2, 2024 1:32 AM
<br>To: cp2k
<br>Subject: [CP2K:19688] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties
<br>
<br>Dear cp2k developers!
<br>
<br>Since a few weeks I try to learn how to apply cp2k to investigate biomolecules.
<br>One feature that I'm very interested in is linear scaling SCF (LS_SCF).
<br>
<br>I try to calculate properties of my system using the RUN_TYPE LINEAR_RESPONSE.method. In my minimum (not-)working example attached, cp2k crashes with segmentation fault once it attempts to work with the &LINRES block at the very end of the *.inp file. Deleting the &LINRES block allows the calculation to pass (but then I can't access f.ex. NMR properties). Moreover, normal energy and force calculations seem to work.
<br>
<br>Should it be possible to use RUN_TYPE LINEAR_RESPONSE, to calculate NMR properties, together with linear scaling SCF or is it expected to crash?
<br>
<br>I tested the behavior with version 9.1 and 2023.2
<br>
<br>I wish you a happy new year!
<br>Thank you for providing the software to the community!
<br>
<br>Johannes
<br>
<br>--
<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><mailto:<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/da12f008-7c68-48ba-b573-7be8298d4275n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=da&q=https://groups.google.com/d/msgid/cp2k/da12f008-7c68-48ba-b573-7be8298d4275n%2540googlegroups.com&source=gmail&ust=1705149313672000&usg=AOvVaw0nv1-UtrRd9OEPRli5ArtL">https://groups.google.com/d/msgid/cp2k/da12f008-7c68-48ba-b573-7be8298d4275n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/da12f008-7c68-48ba-b573-7be8298d4275n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=da&q=https://groups.google.com/d/msgid/cp2k/da12f008-7c68-48ba-b573-7be8298d4275n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1705149313672000&usg=AOvVaw1Gp0juzY_aeARt3GdFH7MP">https://groups.google.com/d/msgid/cp2k/da12f008-7c68-48ba-b573-7be8298d4275n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.
<br></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/c46e3a12-7bea-4ab5-91e7-9a57338535bfn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c46e3a12-7bea-4ab5-91e7-9a57338535bfn%40googlegroups.com</a>.<br />