[CP2K-user] [CP2K:22394] systems with d electrons: difference in QS total energies between 2026.2 and 2024.1 (and other older versions)

[Martin Konôpka]

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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