Issues printing MO eigenvalues

[Lorenzo Lagasco]

Good afternoon everyone,

I am experiencing some issues when printing the MO energies. As shown in the output file (CuAlO2_U_0.out), all occupied orbitals have energies equal to zero, while the virtual orbitals have nonzero values. What could be the source of this problem?

Thank you in advance for your help.

Best regards
Lorenzo Lagasco

[Krack, Matthias]

Hi Lorenzo

This problem has only been fixed recently. You can either use the MO_CUBES section with WRITE_CUBES off​ to print the eigenvalues only with your CP2K version 2025.1 or use the current CP2K development version to print the eigenvalues via the MO section.

Best

Matthias 

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