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

[Chan-Woo Lee]

Dear all,

First of all, happy new year!

I am trying to understand the details of Co psp from QE
(http://www.quantum-espresso.org/pseudo/1.3/html/Co.html). In specific, I
have interests in following psps:

Co.rel-pz-n-rrkjus.UPF
(http://www.quantum-espresso.org/pseudo/1.3/UPF/Co.rel-pz-n-rrkjus.UPF) 
Co.pbe-nd-rrkjus.UPF
(http://www.quantum-espresso.org/pseudo/1.3/UPF/Co.pbe-nd-rrkjus.UPF)

In their <PP_INFO>, can anyone explain me why we have multiple lines 4s, 4p,
and 3d sometimes identical occ but sometimes different occ (see below (after
++++) for more details)? I expect that these are related to nonlinear core
correction, I am not so sure
 Your help will “truly” be appreciated. 

Sincerely,

Chan-Woo

+++++++++++++++++++++++++++

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

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
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
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


For Co.pbe-nd-rrkjus.UPF, 

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




-------
Chan-Woo Lee, Ph.D.
Postdoctoral Research Associate

Room 265
Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323 
Phone: 1-215-898-3564 (Office)
Email: leechanw at sas.upenn.edu / cwandtj at gmail.com