[gpaw-users] wannier implementations

[Mikkel Strange]

units should be eV.

cheers
mikkel
________________________________________
From: Torsten Hahn [Torsten.Hahn at physik.tu-freiberg.de]
Sent: Tuesday, October 01, 2013 11:29 AM
To: Mikkel Strange
Cc: gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] wannier implementations

Hi Mikkel,

thx for the reply. In which units is H_nm(R) expressed?

Cheers,
Torsten.


Am 01.10.2013 um 10:42 schrieb Mikkel Strange <strange at chem.ku.dk>:

> 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>
>  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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