[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 

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,

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