[DFTB-Plus-User] Integration of DFTB+ with pyProcar

[Francisco Munoz S.]

Dear DFTB+ developers,

I am Francisco Munoz, one of the developers of pyProcar (
https://romerogroup.github.io/pyprocar/tutorials.html) a code for the
postprocessing of electronic structure data, with some features not often
found in most codes (e.g. bands unfolding, 2D fermi surfaces, etc).

The core of our analysis is on projections of the wavefunctions on atoms
and orbitals (spherical harmonics), such as PROCAR-file from VASP (we also
have support for Elk, Quantum Espresso, Ab init, Lobster).

As a user of DFTB+, I have written a small code to get the projections
pyProcar uses from the DFTB+ wave function. It works nicely (at least for
the graphene-like systems I have tried).

However, to offer this functionality to the wider community, we have a
design problem. The projections we obtain are relative to the tight-binding
basis, instead of the typical |atom, Y_lm> basis we use. While this could
be ok in principle, it could lead to physical mistakes from the users.

Do you think it would be possible to obtain a file with the atomic and
spherical harmonic (+phase factors?) projections of the wave functions from
DFTB+? Maybe one of the codes already calculates these projections, but
without writing them as an output file?

Best regards,
Francisco

PD: I got a delivery error from info at dftbplus.org

-- 
Francisco Munoz
Associate Professor
Faculty of Sciences,
Department of Physics
University of Chile
+562 29787414
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