On 17.9.2019 19.00, Paolo Giannozzi wrote:
Spherical harmonics, or more exactly: real combinations of spherical harmonics - PG
Suppose that we compute a pseudopotential for sodium and use a projector with l=2 (e.g. 3d) in that. Is the projector orthogonal to all the occupied orbitals of sodium (because of the orthonormality of the spherical harmonics)? If we compute the orbitals and energies of sodium atom using that pseudopotential does the contribution of the 3d projector into the nonlocal potential vanish?
Tommi Höynälänmaa M.Sc., Tampere University _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
