cohp type analysis in cp2k

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Gayathri Vijayakumar

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Jun 7, 2021, 1:05:23 AM6/7/21

to cp2k

Hi all,

Is it possible to do a Crystal Orbital Hamiltonian Population (COHP) analysis or something similar to that in order to determine the bond order for ad atom-substrate interactions?

COHP is possible in VASP and QE.

Can somebody throw light on how it can be done in cp2k?

Thanks

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