[CP2K-user] [CP2K:16153] Orthonormality of MOs in K-point calculations

[mshakiba.k...@gmail.com]

Dear CP2K developers and users,

Hi, I have a question about the orthonormality of the molecular orbitals in 
CP2K when we use K-points. When I use the keyword *MO_ORTHONORMALITY 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/MO_ORTHONORMALITY.html>* 
in *&SCF%PRINT *section I get this message in my output:

*"K-points: Maximum deviation from MO S-orthonormality not determined"*

Does this mean that MOs in the K-points are *not *normalized? If they are 
not normalized will that make a problem in K-point calculations type like 
computing the band-structure? Another question, how can we make sure they 
are orthonormal?

Thank you very much in advance for your time.

Mohammad.

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