ski2 at mail.uh.edu ha scritto: > Dear All, > > I am wondering if I use PP containing semicore states in valence > state, do I need to count the bands of the semicore states and add > into "nbnd"? Yes, you have to. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/