Author Topic: PDOS projection on orbitals used in pseudopotential basis set  (Read 153 times)

0 Members and 1 Guest are viewing this topic.

Offline AsifShah

  • Heavy ATK user
  • ***
  • Posts: 79
  • Country: in
  • Reputation: 0
    • View Profile
Is there a way to project density of states on the valence orbitals used in basis set in a pseudopotential?

for eg, When using pseudodojo pseudopotential, I can get projections on d orbitals of Mo but that includes both 3d and 4d orbitals?
However, I want only to project on 4d orbitals?

From manual I saw QATK allows projection on angular quantum numbers only, but how does one select the principal quantum number?