[Wannier] Initial guesses in projection block of .win file to generate Maximally localized wannier functions(MLWF)?
paulatz at gmail.com
Mon Mar 4 18:01:43 CET 2019
> Is there any thumb rule to take initial guesses for defining
> projection block of wannier-90 input file which generates MLWF's? How
> could I ensure that generated WF's are maximally localized from *.wout
you can have a decent idea by doing a projected wavefunctions analysis
(if you are using Quantum-ESPRESSO with projwfc.x), i.e. plotting the
density of states projected on the atomic orbitals. This takes time and
a bit of patience, but it will help you understand the system you're
studying much better.
I'm quite sure that other ab-initio softwares have similar tools
hope this helps
Lorenzo Paulatto - Sorbonne Université, Paris
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