Cyrille Barreteau wrote: > How the inclusion or not of p wavefunction affects the quality of the > pseudo?
if the pseudopotential is the same and you just add a p atomic orbital to the PP file, nothing will change in the calculation (apart from a small difference in slef-consistency because the starting point is slightly different). The Lowdin charges will change, as they always do since they depend upon the set of atomic orbitals used for the projection. A difference of 1/3 of an electron is rather surprising, but I don't see any reason to think that there is anything wrong in the algorithm. Likely, yet another indication that "atomic" charges should be taken with a (rather large) grain of salt Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
