[CP2K-user] [CP2K:22365] MOLECULAR_MOMENTS localization with DFT+U and UKS - CP2K 2026.1

['Matthew Emerson' via cp2k]

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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