> > Thank u Camps but for gga n lda its ok to download right? > Til my knowledge, yes.
But you might check if they where generated with the parameters you need. For example, for the LDA family, they are approximations from several authors: * wi: Wigner, PR 46, 1002 (1934) ∗ hl: Hedin and Lundqvist, J. Phys. C 4, 2064 (1971) ∗ gl: Gunnarson and Lundqvist, PRB 13, 4274 (1976) ∗ bh: von Barth and Hedin, J. Phys. C 5, 1629 (1972) ∗ ca: Ceperley-Alder, parametrized by Perdew and Zunger, PRB 23, 5075 (1981) ∗ pw: PW92 (Perdew and Wang, PRB, 45, 13244 (1992)) (recommended LDA functional) The H pseudo was generated using CA and it is not relativistic. []´s, Camps
