On 26/01/18 14:54, [email protected] wrote: > > So, one final question: If I need to include an unoccupied 3d state in > the pseudo-orbitals list, even though I already have the Kr 3d10, does > that need to be mentioned explicitly in the all-electron list too? >
No, but if you put an unoccupied 3d, when the ground state configuration has a 3d with 10 electrons, you're not going to get much further. If you want to specify an additional empty d orbital, it will have to be 4d, you'll have to specify it as "4d-1" in config (i.e. reserve the name 4d, but do not compute it) and like this is the pseudo configuration: 4D 3 2 0.00 nrg rcut rcutus Where rng is important (because there is no eigenvalue), and "3 2" means that this state, while called 4D, is going to be without nodes -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
