[CP2K-user] [CP2K:17603] Electron configuration: GTH_POTENTIALS vs POTENTIAL_UZH for Cu

[Jürg Hutter]

Hi

the occupation information in the PP file is only used for the atomic guess. It can be changed
and should not alter the final result of the calculation.
However, in this case 3d9 4s2 was also the configuration of the atom used for the PP optimization.

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of mdsimula... at gmail.com <mdsimulationgroup at gmail.com>
Sent: Friday, September 2, 2022 5:57 PM
To: cp2k
Subject: [CP2K:17593] Electron configuration: GTH_POTENTIALS vs POTENTIAL_UZH for Cu

Hello,

Can someone tell me why the electron configuration for the GTH_POTENTIALS and POTENTIAL_UZH for copper are different?

GTH_POTENTIALS
Cu GTH-PBE-q11 GTH-PBE
1 0 10

POTENTIAL_UZH
Cu GTH-PBE0-q11 GTH-HYB-q11
2 0 9 0

Isn't the ground state electron configuration for copper [Ar] 3d10 4s1?  So why does the POTENTIAL_UZH have a [Ar] 3d9 4s2?

Thanks,
Frank

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