mmn0

The keyword "mmn0" specifies that the overlaps of the Bloch functions should be generated for all k-points. Applications:

In a collinear calculation without spin-orbit coupling the Bloch functions are normalized. Thus, the file "WF1.mmn0" will simply contain a list of unit matrices. This may be used for the purpose of degugging, for example. For a spin-polarized calculation there will be an additional file "WF2.mmn0" holding the information on the overlaps for the minority states. In a collinear calculation with spin-orbit coupling (second variation) the file "WF1.socmmn0" contains the up-up part of the overlap, while the file "WF2.socmmn0" contains the down-down part of the overlap. This allows us to calculate the spin-polarization in z-direction. Collinear calculations with spin-orbit coupling: If "mmn0" is specified in conjunction with "updown" the file "updown.mmn0" will be generated, which contains the overlaps of the up-components of the Bloch functions with the down-components. From this the spin-polarization in x- and y-directions may be calculated. In order to generate the matrix elements of the spin-vector-operator from the files "WF1.socmmn0", "WF2.socmmn0" and "updown.mmn0", specify the key "pauli" in inp.xml.