The atomic LDA calculation of Sc
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Input file
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System.CurrentDirectory ./
System.Name Sc0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 21
max.ocupied.N 4
total.electron 21.0000
valence.electron 11.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4583
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -160.184108772248627
n= 2 l= 0 -17.206463561282633
n= 2 l= 1 -14.240005790357371
n= 3 l= 0 -1.988378256531760
n= 3 l= 1 -1.233165131987697
n= 3 l= 2 -0.131080054850390
n= 4 l= 0 -0.156478434366402
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Energies (Hartree) in all electron calculation
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Etot = -758.679275366568998
Etot = Ekin + EHart + Exc + Eec
Ekin = 757.525199575204032
EHart = 318.555761880976486
Eec = -1797.853810574827460
Exc = -36.906426247922056
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -35.226562720666489
Ecorr = -1.679863527255567
Ekin_x = -0.000000000000000
Ekin_c = 1.154075791360756
Eeigen = -452.040963637779642
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000004210
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006