How can I obtain orbital occupation numbers after performing a LDA+U calculation?
Look in the files DMATLU.OUT. It will contain the density (occupancy) matrix in the basis of spherical harmonics. Note: non-diagonal elements of the occupation matrix can have any sign, diagonal elements are real and positive. Total shell occupancy is the sum over all diagonal elements. For more details see this Elk Wiki.
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- How can I obtain orbital occupation numbers after performing a LDA+U calculation?
