[QE-users] missing f orbital - Sm atom reg

[Muthu V]

Dear Users,
i am using Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF for my system which contains Sm
atoms.
the electronic configuration of Sm contains f orbitals and the
configuration is

*1s2 |   2s2 2p6 |  3s2 3p6 3d10 |  4s2 4p6 4d10   5s2 5p6 4f6 6s2*

when gone through this potential file i could see
    Valence configuration:
    nl pn  l   occ       Rcut      Rcut US       E pseu
    5S  1  0  2.00      1.400      1.700    -3.480513
    6S  2  0  1.50      1.400      1.700    -0.320378
    5P  2  1  6.00      1.400      1.800    -1.957179
    6P  3  1  0.50      1.400      1.800    -0.119872
    5D  3  2  1.00      1.400      2.000    -0.238636
    Generation configuration:
    5S  1  0  2.00      1.400      1.700    -3.480555
    6S  2  0  1.50      1.400      1.700    -0.320387
    5P  2  1  6.00      1.400      1.800    -1.957209
    6P  3  1  0.50      1.400      1.800    -0.119877
    5D  3  2  1.00      1.400      2.000    -0.238652
    5D  3  2  0.00      1.400      2.000     2.000000
...
and

 &input
   title='Sm',
   zed=62.0,
   rel=1,
   config='[Xe] 4f5.0 5d1.0 6s1.5 6p0.5',
   iswitch=3,
   dft='PBE'
 /
...

here it is confusing that "Valence configuration:"  and  " Generation
configuration: " are not same. also these two do not contain f orbitals.
but  the keyword "config" in &input card contains f orbitals with
occupancy of 5 electrons.  So these three are different from one another.

but actual way of writing of electronic configuration do not involve 5d and
6s orbitals and f orbital occupancy is 6 not 5. i have done PDOS
calculation and i do not see any f orbital wave function contribution. pdos
generates only s,p, and d orbitals as seen in "Valence configuration:" .

My questions are
1. what happens to f orbitals ?
2. where it is hidden and why it is not treated explicitly ?
3. why pdos calculation not writing f orbital contribution ? ( i can
understand that  "Valence configuration:"  do not have it, but the card
"&input"  includes it with wrong occupancy)
4. what is the point one missing in understanding this potential file?

your explanation would be more help

best regards

Muthu Vallinayagam
PhD - student
HZDR, Germany
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