Hi,
I do not know too much about Wannerization and LCAO models.
However, I'd like to mention the PES program, which is included in WIEN2k.
It uses the atomic cross sections (as you mentioned), but not the
wavefunctions, but the "renormalized" partial DOS. (This will omitt the
interstital
Dear Lukasz,
Let me try to address the Wannier part of your question. There is a tutorial on
construction of maximally localized Wannier functions for GaAs with
WIEN2k+w2w+wannier90. Please check one of the latest workshops at
http://susi.theochem.tuwien.ac.at/events/index.html. In this
Dear All,
I am interested to project WIEN2k band structure onto atomic orbitals,
but getting complex amplitudes. For example, for graphene Dirac band
(formed primarily by C 2pz) I would get two k-dependent complex numbers
A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites,
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