Calculation of the lattice constant of solids with semilocal functionals

The exchange-correlation functionals of the generalized gradient approximation GGA are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 1996 , the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete in accuracy with the PBE functional, in particular for the structure of solids. We have tested these GGA functionals, as well as the local-density approximation LDA and TPSS meta-GGA approximation functionals, on a large set of solids using an accurate implementation of the Kohn-Sham equations, namely, the full-potential linearized augmented plane-wave and local orbitals method. Often these recently proposed GGA functionals lead to improvement over LDA and PBE, but unfortunately none of them can be considered as good for all investigated solids.