The atomic LDA calculation of Y
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Input file
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System.CurrentDirectory ./
System.Name Y0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 39
max.ocupied.N 5
total.electron 39.0000
valence.electron 11.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6245
<<< 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 -605.631980857083957
n= 2 l= 0 -81.789101932543361
n= 2 l= 1 -74.803201368163654
n= 3 l= 0 -12.992217322423974
n= 3 l= 1 -10.399926183691957
n= 3 l= 2 -5.671498727752332
n= 4 l= 0 -1.697124181429196
n= 4 l= 1 -1.024490348477030
n= 4 l= 2 -0.108690871306052
n= 5 l= 0 -0.150726894972571
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Energies (Hartree) in all electron calculation
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Etot = -3329.520603790788055
Etot = Ekin + EHart + Exc + Eec
Ekin = 3326.984253387017983
EHart = 1384.603787194768050
Eec = -7937.187679973686561
Exc = -103.920964398887527
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -100.363653259819356
Ecorr = -3.557311139068171
Ekin_x = -0.000000000000000
Ekin_c = 2.536350403753886
Eeigen = -1978.711687927731339
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000016187
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005