Dear All,
I am new learner of abinit.
Please tell me what is k-point and by,for example, 12X12X12 k- point what does it mean.
Thanks
K-point
Moderator: bguster
Re: K-point
Hi, your question relates to basic solid state physics more than to abinit. You should read carefully the review paper by Payne et al., Rev. Mod. Phys. 64, 1045 (1992), and also study the book Electronic Structure. Basic Theory and Practical Methods. R. M. Martin. Cambridge University Press (2004).
best wishes,
best wishes,
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
-
Alain_Jacques
- Posts: 279
- Joined: Sat Aug 15, 2009 9:34 pm
- Location: Université catholique de Louvain - Belgium
Re: K-point
Dear Amal,
To make long stories short (I'm taking the risk of starting a serious flamewar) ... k-points and the Brillouin zone (BZ) are related concepts. The (first) Brillouin zone is a primitive cell in the reciprocal space. In a periodic system, the wavefunction of a particle is fully characterized in a single BZ. So when calculating the total energy of a structure, the electronic wavefunctions are integrated over the occupied states and over the BZ. In practice, the integral is approximated by a sum over selected points in the BZ i.e over a regular mesh of equally spaced k-points or a (reduced, probably more efficient) mesh like the Monkhorst & Pack grid.
Kind regards,
Alain
To make long stories short (I'm taking the risk of starting a serious flamewar) ... k-points and the Brillouin zone (BZ) are related concepts. The (first) Brillouin zone is a primitive cell in the reciprocal space. In a periodic system, the wavefunction of a particle is fully characterized in a single BZ. So when calculating the total energy of a structure, the electronic wavefunctions are integrated over the occupied states and over the BZ. In practice, the integral is approximated by a sum over selected points in the BZ i.e over a regular mesh of equally spaced k-points or a (reduced, probably more efficient) mesh like the Monkhorst & Pack grid.
Kind regards,
Alain