[Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

On 26/01/18 14:54, elchatz at auth.gr 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