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[dolgos@iis.ee.ethz.ch]

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
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> Belgium
>
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