Hi
The labels for the principal quantum number n in the CP2K printout are rather arbitrary counters. The n value of the first shell is retrieved from the basis set definition. It has no importance for the calculation and therefore it could be in principle any value. The DZVP-SR MOLOPT basis set for Cs is
Cs DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 3 2 1
1.000865707027
Try to change the first “2” in the third line to “6” to get “6s” as a first label in the printout for Cs. The n values for the following p, d, etc. orbital shells, however, might not correspond to physically correct values for the actual chemical element. The proper values depend on the employed pseudopotential, i.e. which orbitals are core and valence orbitals. Moreover, CP2K does not impose any specific order for the orbital shell sets. The printout routine does not take any effort to figure out which is the proper value for n, because it is not that easy to retrieve that information correctly for all possible cases without requesting additional input information just for the printout.
Best
Matthias
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