[gpaw-users] wannier implementations

[Mikkel Strange]

Hi Torsten,

I would recommend using the ASE version. It works for metals, semi-conductors and molecules. The reference is PRB 72, 125119 (2005).
The GPAW wannier version is fast, but only works of occupied states, i.e. does not give localised wanner function for metals.

A few links to tutorials for the ASE version:
https://wiki.fysik.dtu.dk/ase/tutorials/wannier/wannier.html
https://wiki.fysik.dtu.dk/gpaw/tutorials/pbe0/pbe0.html#pbe0-band-structure

The method "get_hopping(R)" will give the hopping parameters between Wannier functions as <W_i(0)| H | W_i (R )>,
where are are in units of lattice vectors, i.e get_hoppint((0,0,0)) will give elements within one cell and get_hopping((1,0,0)), give hopping elements between neighbouring cells.

Cheers,
Mikkel
On Oct 1, 2013, at 8:48 AM, Torsten Hahn <Torsten.Hahn at physik.tu-freiberg.de<mailto:Torsten.Hahn at physik.tu-freiberg.de>>
 wrote:

Hi all,

i discovered that GPAW has more than one Wannier class implemented.

There is

- the implementation in ace (https://wiki.fysik.dtu.dk/ase/ase/dft/wannier.html )
- the module gpaw.wannier (https://wiki.fysik.dtu.dk/gpaw/epydoc/gpaw.wannier-module.html )
- and an implementation for the lcao mode (https://wiki.fysik.dtu.dk/gpaw/epydoc/gpaw.lcao.projected_wannier-module.html )

So which one should be used / is stable? Is there somewhere a tutorial/documentation more than the stuff written in the src?

I would like to do something like extract hopping parameters between e.g. the atoms of a Pt-chain ...

Best,
Torsten.
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