Unable to print virtual MO energies

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Xing Zhang

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Mar 19, 2026, 12:25:14 AM (4 days ago) Mar 19
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I was trying to print both occupied and unoccupied MO energies for an XTB calculation.
However, the output always only shows the occupied orbitals. I wonder if my input is incorrect. Please help. Thank you in advance.

I have attached the input and output files.
Si.out
Si.inp

Xing Zhang

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Mar 20, 2026, 1:41:05 AM (3 days ago) Mar 20
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I figured out that I need to set ADDED_MOS. Then I'm curious about how the standard diagonalization algorithm works in CP2K. Does it only diagonalize in a subspace?
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