[CP2K-user] [CP2K:19100] About &LOCALIZE section
Diego López
diegolopal at gmail.com
Mon Jul 10 08:20:47 UTC 2023
Dear cp2k users,
Recently I started using the section &LOCALIZE to obtain the maximally
localized wannier functions and I calculated the Wannier centers and
spreads, but I need to calculate the Wannier Hamiltonian. How could I do
that?
I read here https://groups.google.com/g/cp2k/c/cvl-emN0Me0/m/ilHoLqN_7kUJ
that the section &WANNIER_STATES prints the diagonal of the Wannier
Hamiltonian, but is this correct? Do you have further information?
Thanks in advanced,
Diego
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