Confusion about &BS

Anthony Debellis adebe... at gmail.com
Tue Jul 18 22:38:57 CEST 2017


Dear cp2k users,

After reading several posts on this board I have included in my input file 
the following:

&KIND Cu 

BASIS_SET DZVP-MOLOPT-SR-GTH 

POTENTIAL GTH-PBE-q11

&BS

&ALPHA

NEL -1 0

L 0 2

N 4 3

&END

&BETA

NEL -1 -2

L 0 2

N 4 3

&END

&END BS

&END KIND 


In this calculation I want to compare a triplet to a singlet biradical 
state, so there is another electron on another molecule (nitric oxide) that 
can be singlet or triplet coupled to the Cu atom.  The total charge on the 
system is zero.


I believe this to set the configuration of Cu+2 to 4s-0 3d-9 with 1 extra 
alpha electron in the d level.  Cu is now +2 with 27 electrons.  Is this 
incorrect?


What confuses me is the following section in the output file that prints 
the guess for Cu:


=========================================================================


Guess for atomic kind: Cu


Electronic structure


Total number of core electrons 18.00


Total number of valence electrons 10.00


Total number of electrons 28.00


Multiplicity not specified


S [ 2.00 2.00 2.00]


P [ 6.00 6.00]


D 10.00



*******************************************************************************


Iteration Convergence Energy [au]


*******************************************************************************


1 1.45663 -46.971858672390


2 8.20012 -45.115629076527


3 0.959876 -47.359129413493


4 0.415414 -47.404183185274


5 0.240868 -47.411929209168


6 0.163028 -47.414155982591


7 0.103505 -47.415261301259


8 0.488716E-02 -47.416106927225


9 0.956072E-03 -47.416108693194


10 0.932233E-03 -47.416108696648


11 0.603325E-03 -47.416108735409


12 0.466873E-05 -47.416108763346


13 0.298676E-06 -47.416108763348



Energy components [Hartree] Total Energy :: -47.416108763348


Band Energy :: -4.785483365049


Kinetic Energy :: 71.754778900740


Potential Energy :: -119.170887664088


Virial (-V/T) :: 1.660807677060


Core Energy :: -85.003591522950


XC Energy :: -7.357859065342


Coulomb Energy :: 44.945341824943


Total Pseudopotential Energy :: -156.812157479736


Local Pseudopotential Energy :: -107.094489614039


Nonlocal Pseudopotential Energy :: -49.717667865697


Confinement :: 0.537870560470



Orbital energies State L Occupation Energy[a.u.] Energy[eV]



1 2 10.000 -0.478548 -13.021962


=======================================================================


Why does Cu have a total of 28 electrons with 10 in the d level?  What am I 
missing?


Anthony



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