[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website

[Paolo Giannozzi]

On Sun, 2012-01-08 at 17:03 -0500, Chan-Woo Lee wrote:

> can anyone explain me why we have multiple lines 4s, 4p,
> and 3d sometimes identical occ but sometimes different occ (..)?

> For Co.rel-pz-n-rrkjus.UPF,

rel = with spin orbit

> nl pn  l   occ               Rcut            Rcut US             E pseu
> 4S  1  0  1.00      2.20000000000      2.50000000000     -0.33855297011
> 4S  1  0  0.00      2.20000000000      2.50000000000     -0.06831336257

two L=0 projectors: one generated starting from a bound 4S state at its
energy, the other from an unbound state at an energy given in input

> 4P  2  1  0.00      2.40000000000      2.60000000000     -0.06564055631
> 4P  2  1  0.00      2.40000000000      2.60000000000     -0.33727583802
> 4P  2  1  0.00      2.40000000000      2.60000000000     -0.32443820910
> 4P  2  1  0.00      2.40000000000      2.60000000000      0.10000000000

As above for L=1, but now there are J=1/2 and J=3/2 projectors

> 3D  3  2  4.00      1.50000000000      2.10000000000     -0.33733396598
> 3D  3  2  0.00      1.50000000000      2.10000000000     -0.43000000000
> 3D  3  2  4.00      1.50000000000      2.10000000000     -0.32449570554
> 3D  3  2  0.00      1.50000000000      2.10000000000     -0.43000000000

As above for L=2 (occupations of reference state: 4 electrons om J=3/2,
4 electrons in J=5/2 states)

> For Co.pbe-nd-rrkjus.UPF, 

no spin orbit

> nl pn  l   occ               Rcut            Rcut US             E pseu
> 4S  1  0  1.00      2.20000000000      2.50000000000      0.00000000000
> 4S  1  0  0.00      2.20000000000      2.50000000000      0.00000000000
> 4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
> 4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
> 3D  3  2  8.00      1.50000000000      2.10000000000      0.00000000000
> 3D  3  2  0.00      1.50000000000      2.10000000000      0.00000000000

two L=0, two L=1, two L=2 projectors. Typically, one is the bound
state, the other is for some suitably chosen energy

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy