webXRS
Quantum number, spin, eigenvalue (lower set of states), degeneracy
4 -2 1 146.2170 1
4 -2 2 148.2170 1
4 -2 3 148.2170 2
4 -2 4 148.2170 3
4 -2 5 149.0245 1
4 -2 6 149.0245 2
4 -2 7 149.0245 3
4 -2 8 150.6245 1
4 -2 9 150.6245 2
4 -2 10 150.6245 3
Quantum number, spin, eigenvalue (lower set of states), degeneracy
5 0 1 146.2170 1
5 0 2 147.4758 1
5 0 3 147.4758 2
5 0 4 148.2170 1
5 0 5 148.2170 2
5 0 6 148.2170 3
5 0 7 148.4864 1
5 0 8 149.0245 1
5 0 9 149.0245 2
5 0 10 149.0245 3
5 0 11 149.4578 1
5 0 12 149.4578 2
5 0 13 149.4578 3
5 0 14 149.8190 1
5 0 15 149.8190 2
5 0 16 149.8190 3
5 0 17 150.6245 1
5 0 18 150.6245 2
5 0 19 150.6245 3
5 0 20 151.5952 1
5 0 21 151.5952 2
5 0 22 151.6132 1
5 0 23 151.6132 2
5 0 24 151.6132 3
5 0 25 153.5366 1
Quantum number, spin, eigenvalue (lower set of states), degeneracy
6 2 1 146.2170 1
6 2 2 148.2170 1
6 2 3 148.2170 2
6 2 4 148.2170 3
6 2 5 149.0245 1
6 2 6 149.0245 2
6 2 7 149.0245 3
6 2 8 150.6245 1
6 2 9 150.6245 2
6 2 10 150.6245 3
time writing and diagonalizing valence Hamiltonian matrix 3.7279995E-03
ground state energies of each sector:
4 146.2170
5 146.2170
6 146.2170
4 belongs to the ground state sector and has degeneracy 1
ground state energy: 146.2170 spin: -2
Ground state occupations
x^2-y^2 occupation: 1.00000000000000
z^2 occupation: 1.00000000000000
xy occupation: 2.00000000000000
xz occupation: 2.00000000000000
yz occupation: 2.00000000000000
5 belongs to the ground state sector and has degeneracy 1
ground state energy: 146.2170 spin: 0
Ground state occupations
x^2-y^2 occupation: 0.999999999999998
z^2 occupation: 0.999999999999998
xy occupation: 2.00000000000000
xz occupation: 2.00000000000000
yz occupation: 2.00000000000000
6 belongs to the ground state sector and has degeneracy 1
ground state energy: 146.2170 spin: 2
Ground state occupations
x^2-y^2 occupation: 1.00000000000000
z^2 occupation: 1.00000000000000
xy occupation: 2.00000000000000
xz occupation: 2.00000000000000
yz occupation: 2.00000000000000
ground state is 3 -fold degenerate
time writing and diagonalizing core Hamiltonian matrix 2.647844
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Succesful End
Number of orbitals: 5
Number of holes: 8
Ncellsx= 1 Ncellsy= 1
Total Hilbert space: 10 choose 8 = 45
Valence spin-orbit coupling: 0.0000000E+00
Sector: Total Sz spin Number of States in Sector
1 : 2Sz = -8 : 0
2 : 2Sz = -6 : 0
3 : 2Sz = -4 : 0
4 : 2Sz = -2 : 10
5 : 2Sz = 0 : 25
6 : 2Sz = 2 : 10
7 : 2Sz = 4 : 0
8 : 2Sz = 6 : 0
9 : 2Sz = 8 : 0
Projected Hilbert space, states used:
1 0 0
2 0 0
3 0 0
4 10 10
5 25 25
6 10 10
7 0 0
8 0 0
9 0 0
Core hole total Hilbert space: ( 10 choose 7 )times (6 times
1 ) = 720
Core hole partitioned Hilbert space: 720
CH eigenstates used 720
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U: 6.828000
Uprime,J_H:
6.198000 0.3150000 for dx^2-y^2/dxy orbitals
5.712000 0.5580000 for dx^2-y^2/dxz/yz orbitals
5.550000 0.6390000 for dx^2-y^2/dz^2 orbitals
Condon-Shortly parameters used for 3d-3d [eV]:
F0= 6.000000 F_2= 0.1260000 F_4= 8.9999996E-03
Condon-Shortly parameters used for 3d-2p [eV]:
F0= 6.000000 F^2= 1.232000 G^1= 0.9890000 G^3= 0.5740000
Xtal field 10Dq [eV]: -1.666667 core hole spin orbit [eV]: 10.50000
spin exchange (4t^2/U) is 0.5858231
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Total time for run: 3.045821 seconds.