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541 B
541 B
Electronic-structure Analysis
This section collects documentation for analyzing the electronic structure obtained from CP2K calculations. These analyses are typically based on Kohn-Sham eigenvalues, occupations, wavefunctions, orbital projections, or related post-SCF quantities, and are used to interpret band edges, frontier orbitals, metallicity, defect states, orbital character, and related electronic-structure features.
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molecular_orbitals
band/index
dos
population/index
wannier90