[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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