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• 11:46, 25 February 2025 Schlipf talk contribs created page Construction:Integrating over all orbitals (Created page with "In this section we discuss partial occupancies. A must for all readers. First there is the question why to use partial occupancies at all. The answer is: partial occupancies help to decrease the number of k-points necessary to calculate an accurate band-structure energy. This answer might be strange at first sight. What we want to calculate is, the integral over the filled parts of the bands <math> \sum_n \frac{1}{\Omega_{\mathrm{BZ}}} \int_{\Omega_{\mathrm{BZ}}} \e...")