socmat

The keyword "socmat" allows us to compute matrix elements of the spin-orbit part of the Hamiltonian between Bloch states that do not yet include soc. It has to be specified together with the key "updown" in the jobList of the wannier section in inp.xml. Usage example:

Converge the charge density with soc=t. Set soc=f and generate Wannier functions (without soc). Specify "updown" and "socmat" in inp.xml to generate the file "WF1.hsomtx". Calculate the matrix elements of spin-orbit coupling between Wannier functions from the matrix elements of spin-orbit coupling between Bloch functions by specifying the key "socmatrs" in inp.xml.