QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on November 12, 2022, 09:38

Title: PDOS projection on orbitals used in pseudopotential basis set
Post by: AsifShah on November 12, 2022, 09:38
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?