full band structure sampling points

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mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

full band structure sampling points

Post by mverstra » Thu Feb 18, 2010 6:53 pm

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


Hi Denis,

not quite clear about this: by default, with kptopt 1, abinit will use only the kpt from the irreducible wedge, and the _EIG file will contain their eigenvalues.

If you want a normal band structure, you have to choose a path along high symmetry directions in reciprocal space, and then kptbounds is quite efficient (you choose just the vertices, instead of all the intermediate points).

"full band electronic structure" is not very clear...

Matthieu
Matthieu Verstraete
University of Liege, Belgium

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