[CP2K-user] [CP2K:21974] Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP

[sun]

Dear CP2K developers,

I am using CP2K with PBE-D3(BJ) to calculate single-point energies and try 
to make an output of AO overlap, density matrices, Mulliken and Löwdin 
populations for CO and CO adsorbed on a Cu slab.

I am facing two problems:

   1. 
   
   *MO warning for CO calculations:*
   When using the def2-TZVP basis set with smearing, CP2K reports:
   *** WARNING in qs_environment.F:1486 :: More added MOs requested than 
   *** *** available. The full set of unoccupied MOs will be used. Use *** *** 
   'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 
   *** warning. 
   
   This occurs even though I explicitly requested 30 MOs in the input.
   2. 
   
   *Cholesky decomposition failure for Cu slab:*
   When using def2-TZVP for Cu (with or without smearing and CO), the 
   calculation aborts with:
   [ABORT] Cholesky decompose failed: matrix is not positive definite or 
   ill-conditioned fm/cp_cfm_basic_linalg.F:877 
   
I would like to ask for guidance on how to avoid these issues. Should I 
adjust the number of MOs, EPS_DEFAULT, smearing, or other SCF parameters 
for metal systems with large basis sets? I have no idea about this.

I have attached the input XYZ files and example output files for reference.

Thank you very much for your time and help.

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