[CP2K-user] [CP2K:22134] Re: Unable to print virtual MO energies

[Xing Zhang]

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?

On Wednesday, March 18, 2026 at 9:25:14 PM UTC-7 Xing Zhang wrote:

> 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.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/d3aff559-68ff-4a63-b432-9e6b711e7d85n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260319/1b495503/attachment.htm>