Hi Jurg,<div><br /></div><div>Thanks for the tip, but I already tried this and it didn't work. I have tried once more and the results are in attachment... Any other suggestions?</div><div><br /></div><div>Best,</div><div>Léon<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 5 July 2023 at 13:03:51 UTC+2 Jürg Hutter wrote:<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>add center coordinates to your Topolgy section
<br>
<br> &TOPOLOGY
<br> COORD_FILE_NAME mol.cif
<br> COORD_FILE_FORMAT cif
<br> &CENTER_COORDINATES
<br> &END
<br> &END TOPOLOGY
<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 Léon Luntadila Lufungula <<a href data-email-masked rel="nofollow">Leon.luntad...@uantwerpen.be</a>>
<br>Sent: Wednesday, July 5, 2023 12:03 PM
<br>To: cp2k
<br>Subject: [CP2K:19057] Unexpected 0D wavelet errors at large vacuum
<br>
<br>Hi all,
<br>
<br>I have a quick question regarding the 0D wavelet solver. I tried using it to calculate the energy of an isolated molecule and noticed some weird behaviour regarding the vacuum padding. At 2.5 Å vacuum around the molecule, I got an error saying "density non-zero on the edges of the unit cell: wrong results in WAVELET solver", so I increased the vacuum to 5 Å and this suppressed the error message. I wanted to see the effect of the vacuum on the energy so I also increased the vacuum to compare the energies. At 7.5 Å it all worked as expected, but then at 10 Å I again get errors stating that the density is non-zero at the edges, even when I include CENTER_COORDINATES. Can someone explain why this is happening? It seems very counterintuitive as it is exactly the same molecule and the only difference is that the vacuum padding around the molecule has increased...
<br>
<br>The outputs for 5, 7.5 and 10 Å are in attachment. The one with 2.5 Å, I seem to have deleted already as it resulting in the errors stated above.
<br>
<br>Best,
<br>Léon
<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/589fb184-702d-485e-b911-5a75da8dae66n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/589fb184-702d-485e-b911-5a75da8dae66n%2540googlegroups.com&source=gmail&ust=1688642156892000&usg=AOvVaw1GnHZ-Br22df2zGHmhUMdR">https://groups.google.com/d/msgid/cp2k/589fb184-702d-485e-b911-5a75da8dae66n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/589fb184-702d-485e-b911-5a75da8dae66n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/589fb184-702d-485e-b911-5a75da8dae66n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1688642156892000&usg=AOvVaw3rh_zeupz1pjF4xwSkxCAX">https://groups.google.com/d/msgid/cp2k/589fb184-702d-485e-b911-5a75da8dae66n%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/e7995875-2d28-41ca-8eaa-d69146b28775n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e7995875-2d28-41ca-8eaa-d69146b28775n%40googlegroups.com</a>.<br />