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

[Muthu V]

Dear All,
i use Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF, downloaded from QE web page, 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'
 /
...
when i did PDOS calculation, i do not see any f orbital contribution.
"Valence configuration:"  and  " Generation configuration: " and the
keyword "config" in &input card are different from each other. my
question is
whether electrons f orbitals  are treated as core electron ? if yes the why
it is so ?

your explanation would be more help

best regards

Muthu Vallinayagam
PhD - student
HZDR, Germany
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