[CP2K-user] [CP2K:22396] systems with d electrons: difference in QS total energies between 2026.2 and 2024.1 (and other older versions)

[Martin Konôpka]

Dear prof. Hutter,

Thanks for your very quick response and notifying me about  the updates in 
the files.

Best regards
Martin Konôpka.
Dátum: štvrtok 13. augusta 2026, čas: 12:23:52 UTC+2, odosielateľ: Jürg 
Hutter

> Hi
>
> with the new version 2026.2 there was an update to the BASIS_MOLOPT_UZH 
> and POTENTIAL_UZH files.
> See the headers of the files for the elements that have been updated.
> You can find the older versions in the data directory:
> BASIS_MOLOPT_UZH_2026.2
> POTENTIAL_UZH_2026.1
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Martin 
> Konôpka <konop... at gmail.com>
> Sent: Thursday, August 13, 2026 12:15 PM
> To: cp2k
> Subject: [CP2K:22394] systems with d electrons: difference in QS total 
> energies between 2026.2 and 2024.1 (and other older versions)
>
> Dear CP2K experts,
>
> 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.
>
> 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.
>
> 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?
>
> Thanks for your valued opinions.
>
> Best wishes
> Martin Konôpka.
>
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