Dear siesta user, I'm simulating the zincblende structure of InN. I did my pseudo potential with the Atom program to include the core correction and the semicore d electron necessary in the description of In. Then I variationally choose the basis set cut off radii for single and double 'z', single and double polarized orbitals. In the calculation of the equilibrium lattice constant, I obtain the parabolic-like behaviour useful for Murnaghan fitting, but unfortunately, in spite of my LDA description, for all the basis set chosen the lattice parameter is overestimated. This is pretty strange for a LDA calculation, and i suspect the problem is in the bases set. Can anyone suggest me something about this strange LDA lattice parameter underestimation?
I will try using different shapes of PAO but being long range orbitals the difference shouldn't be too big... Both pseudo and siesta simulation are calculated with LDA. Thanks to everyone Regards A.A.
