[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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2eaa87ce-2db2-4740-91fb-eee84c6ce342n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230710/d32a0395/attachment.htm>


More information about the CP2K-user mailing list