[Wannier] about the wannier90_hr.dat file

Gianluca Giovannetti gianluca.giovannetti at gmail.com
Tue Dec 6 10:57:27 CET 2011


Dear youngsu

thank you for the reply.

the building block of the unit cell i`m working with it is made of sites
which are molecules.

then the main point is that i`m working with molecular orbitals.
the wavefunction of each molecular orbital is a combination of atomic
wavefunctions of the ions sitting to form each molecule.

i see difficult to feed this input in WANNIER90 and this is the reason to
choose "random" (for 3 of the 4 wavefunctions in the listed case seems to
work).

molecular orbitals have in general small overlap and this corresponds to
narrow bands.

cheers,

Gianluca





2011/12/6 이영수 <lee0su at kist.re.kr>

> Dear Gianluca,
>
>
>
> I looked through your input file and it seems that it would be really
> difficult to get WFs having small spreads.
>
> You have very large simulation cell with many many atoms but you start
> from "random" projections...
>
> I think you should at least give a good initial guess.
>
> In addition, your window seems very narrow and frozen window is almost as
> large as the whole window. I don't know what kind of WFs you try to get,
> but s or p or sp hybrid orbitals would cover much larger energy range.
>
>
>
> Hope this helps.
>
>
>
> youngsu
>
>
>
>
> ----- Original Message -----
>
> From : Gianluca Giovannetti [gianluca.giovannetti at gmail.com]
>
> Sent : 2011-12-06 17:31:44.0
>
> To : Jonathan Yates **,
>
> CC : wannier at quantum-espresso.org **,
>
> Subject : Re: [Wannier] about the wannier90_hr.dat file
>
> _______________________________________________
> Wannier mailing listWannier at quantum-espresso.orghttp://www.democritos.it/mailman/listinfo/wannier
>
>
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