The ABINIT Users Mailing List ( CLOSED )

[Enrico Bellotti <bellotti@bu.edu>]

Denis,
we tried the approach you are pursuing a while ago. You have to convert 
your mesh of k-points in terms of the reciprocal lattice vectors of the 
crystal you are using. Then, with a lot of patience, you have to compute 
the energy eigenvalues of all the points with a non-self-consistent runs. 
We eventually succeeded but the result it is not worth the effort. We found 
that it is much simpler and accurate to used an EPM and reproduce the GW 
bands with it. For some materials, for example ZnO, abinit will give you 
the wrong valence bands that you can not use anyway.
Best.
EB


At 10:40 PM 2/18/2010 +0100, you wrote:
> Dear Matthieu,
>
> thanks for posting.
> I want to do full band Monte Carlo simulations. Therefore I need the
> band structure in the whole irreducible wedge and not only across
> paths of high symmetry. My irreducible wedge is meshed. I have a list
> of k points, my mesh points, where I have to know the energy values. I
> could translate my 3D mesh into begin and end points to use kptbounds,
> but this is, let's say unnatural or tedious. Do you know if it's
> possible to give abinit a bunch of k points, where it evaluates the
> energies at these points?
>
>
> Best regards
> Denis
>
>
> Quoting "matthieu verstraete" <Matthieu.Verstraete@ulg.ac.be>:
>
> > now answered on the forum:
> >
> > http://forum.abinit.org/viewtopic.php?f=8&t=65
> >
> > On Thu, Feb 18, 2010 at 6:32 PM, Denis Dolgos <dolgos@iis.ee.ethz.ch> wrote:
> > > Dear all,
> > >
> > > I would like to calculate the full band electronic structure of e.g. GaAs in
> > > the irreducible wedge of the Brillouin zone. If I remember correctly, only
> > > lines through the Brillouin zone were computed using kptbounds and ndivk in
> > > the tutorial. To get the eigenenergies in the irreducible wedge via
> > > kptbounds is quite tedious.
> > >
> > > Is it possible to define the k points one by one for the eigenenergies
> > > output?
> > >
> > > Thanks in advance for any advice.
> > >
> > >
> > > Greeting from Zurich
> > > Denis
> >
> >
> >
> > --
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > Prof. Matthieu Verstraete
> >
> > Universite de Liège
> > Institut de Physique, Bat. B5, 3/7
> > Allée du 6 aout, 17
> > B- 4000 Sart Tilman, Liège
> > Belgium
> >
> > Associate member European Theoretical Spectroscopy Facility (ETSF
> > http://www.etsf.eu)
> >
> > Phone : +32 4 366 90 17
> > Fax   : +32 4 366 36 29
> >
> > Mail : matthieu.verstraete@ulg.ac.be
> >           matthieu.jean.verstraete@gmail.com

||||  Enrico Bellotti, Ph.D.
_ _   Associate Professor
. .   Boston University
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