On Mar 9, 2009, at 6:34 , Paul M. Grant wrote: > Why did I bother doing this exercise? Simply because dos.x > apparently arranges the notation for the projected pdos output > according to the sequence of states listed in the PP. For Cu, it > is 3d-4s, whereas for Ni, Co, Fe, and Mn, it is the reverse. >
if this is the problem, you can reverse the positions of 3d and 4s atomic states in the pseudopotential file. Nothing bad should happen. Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
