<div>Dear prof. Hutter,</div><div><br /></div><div>Thanks for your very quick response and notifying me about the updates in the files.</div><div><br /></div><div>Best regards</div><div>Martin Konôpka.</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dátum: štvrtok 13. augusta 2026, čas: 12:23:52 UTC+2, odosielateľ: 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>with the new version 2026.2 there was an update to the BASIS_MOLOPT_UZH and POTENTIAL_UZH files.
<br>See the headers of the files for the elements that have been updated.
<br>You can find the older versions in the data directory:
<br>BASIS_MOLOPT_UZH_2026.2
<br>POTENTIAL_UZH_2026.1
<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 Martin Konôpka <<a href data-email-masked rel="nofollow">konop...@gmail.com</a>>
<br>Sent: Thursday, August 13, 2026 12:15 PM
<br>To: cp2k
<br>Subject: [CP2K:22394] systems with d electrons: difference in QS total energies between 2026.2 and 2024.1 (and other older versions)
<br>
<br>Dear CP2K experts,
<br>
<br>In my calculations using the Quickstep method I noticed in some cases slightly different total energies in the newest released version (2026.2) compared to several older versions (e.g. 2024.1). In my more detailed tests I could see that the differences were present when an element with d valence electrons (e.g. gold) was among the atoms. Forces on the atoms in 2026.2 are also slightly different, also the Kohn-Sham gap. You can see my example runs - a gold dimer in a rather arbitrary orthorombic cell. The same input file was used for both the runs.
<br>
<br>On the positive side, I see that the SCF convergence with the newest CP2K is much easier (less iterations) in cases when the difference in the total energies occurs. I did this kind of test also with graphene (no d electrons) and in this case the energies were identical.
<br>
<br>My question is if I am doing someting wrong, something which induces the differences in the case of d electrons or if it is a real feature of CP2K 2026.2 that it gives slightly different (lower) total energies in such cases?
<br>
<br>Thanks for your valued opinions.
<br>
<br>Best wishes
<br>Martin Konôpka.
<br>
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