Hi Derek, > You raise an important point that I perhaps missed with the projwfc > implementation. If projwfc can only map back to the orbitals provided in > the pseudopotential (2s 2p), then this will limit its usefulness for > determining the orbital character of higher energy conduction bands.
What about regenerating the pseudopotential with the same configuration for the s and p channels as the original and including a d-channel ? You could then use projwfc to get projection on the d-orbitals. Bye, Lazaro -- ============================================================= Lazaro Calderin Department of Physics Queen's University, Kingston, Ontario, Canada E-mails: calderin at physics.queensu.ca
