HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos

K-POINTS• Periodic system Wave function and Hamiltonian expanded in PW• The electron states in the BZ are naturally classified by the points kin the Brillouin Zone• The number of the k points is proportional to the number of repeatedunit cells N• With periodic boundaries conditions Ninfinity & N k infinity!!WF and H can not be calculated at each k point!!SOLUTION:WF and H are sampled on a suitable set of representable k pointsin the BZ