[ase-users] Wannier function calculations

[Miguel Caro]

Hi all,

I'm going to try some Wannier function calculation with ASE/GPAW and
wanted to ask a couple of questions. Hopefully somebody knows the answers.

About the code:

1) I see that there are two different implementations, one in ASE (from
ase.dft import Wannier) and another one in GPAW (from gpaw.wannier
import Wannier). Are they equivalent?

2) Can these classes be used to obtain Wannier functions when
"entangled" bands are involved?

3) I encountered an issue with (lack of) implementation of Wannier
function calculation for non-orthorhombic cells when using the class
from gpaw.wannier (I haven't tried the ASE class yet), is this solved in
e.g. the development version?

About the science:

4) I see that with the ASE class one can calculate PDOS [get_pdos()] for
specific Wannier functions. What is the physical interpretation of this,
if there is any? Could one interpret \int dE E PDOS(E) as the
"effective" energy of a hypothetical electronic state which looks the
same as the corresponding Wannier function?

Many thanks in advance!

Miguel
-- 
*Dr. Miguel Caro*
/Postdoctoral researcher/
Department of Electrical Engineering and Automation,
and COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Personal email: *mcaroba at gmail.com*
Work: *miguel.caro at aalto.fi*
Website: http://mcaroba.dyndns.org
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