The ABINIT Users Mailing List ( CLOSED )

[jbhattacharjee@lbl.gov]

Dear Sergey,

Somewhat hidden within the abinit distribution, there
exist a post processing application, which
generates the Wannier type localized Orbitals (WLO),
reported in
" Localized orbital description of electronic structures of extended
periodic metals, insulators, and confined systems: Density functional
theory calculations",
Phys. Rev. B 73, 121102(R) (2006).

The relevant examples are given in
abinit-5.4.3/tests/v4/Input/t47.in and
abinit-5.4.3/tests/v4/Input/t48.in

These are not the "Maximally localized Wannier Functions"(MLWF) but
may be quite useful if you
are trying to analyze chemical
bonding or distribution of charge population.

Wannier orbital projected density of states and band structure
(fat bands) are available with me but with an old version
of abinit, 4.6.4. Unfortunately I have not got a chance till now
to integrate it with the recent versions of abinit.

In principle, if one maximally joint diagonalizes the
non-commuting X Y Z position operators in the WLO basis,
the resultant orbitals would be the actual MLWFs, which would
also be the maximally hybridized orbitals.

Hope this helps.

Joydeep.