MOLECULAR_MOMENTS localization with DFT+U and UKS - CP2K 2026.1

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Matthew Emerson

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10:48 AM (9 hours ago) 10:48 AM

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Dear CP2K developers and users,

I'm running into an issue with MOLECULAR_MOMENTS after Wannier localization and was wondering if anyone has seen something similar.

I'm using UKS (also reproduced with DFT+U enabled) together with:

&LOCALIZE
METHOD JACOBI
USE_HISTORY F
&PRINT &MOLECULAR_MOMENTS LOW
ORDER 1
&END MOLECULAR_MOMENTS
&WANNIER_CENTERS
IONS+CENTERS
&END WANNIER_CENTERS
&END PRINT &END LOCALIZE

The SCF converges normally, the Jacobi localization converges, and the printed Wannier centers for both spin channels are finite and appear reasonable. However, the MOLECULAR_MOMENTS output consists entirely of NaN values for every atom/molecule.

As a sanity check, I wrote a small post-processing script that assigns the printed Wannier centers to the nearest atom (using minimum-image PBC) and reconstructs per-atom electronic dipoles which are all reasonable.

Has anyone encountered this before, or is there a known issue with MOLECULAR_MOMENTS for localized UKS wavefunctions?

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