[Q-e-developers] Ni.pbe-mt_fhi.UPF 14 4f electrons?!?
Davide Tiana
d.tiana at bath.ac.uk
Sun Jun 23 13:41:24 CEST 2013
Hello,
since it is not stricly related to QE but to the website and the
pseudopotential
not sure if I should have sent this here or in the general
mailing-list. I apologise if I made the wrong decision.
I saw that the the pseudopotential imported from abinit,
Ni.pbe-mt_fhi.UPF, has got a quite weird electronic configuration
which in my opinion is wrong (if not please someone explain me the
theorerical reason why there are 14electrons in the 4f shell)
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
1s 1 0 2.00 0.000 0.000 0.000000
2p 2 1 6.00 0.000 0.000 0.000000
3d 3 2 10.00 0.000 0.000 0.000000
4f 4 3 14.00 0.000 0.000 0.000000
I then checked all the 1st series discovering that also the Co is not
with the standard 17valence electrons:
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
1s 1 0 2.00 0.000 0.000 0.000000
2p 2 1 6.00 0.000 0.000 0.000000
3d 3 2 10.00 0.000 0.000 0.000000
4f 4 3 14.00 0.000 0.000 0.000000
whereas the others have got the correct electrons number.
Davide
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