The atomic LDA calculation of No
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Input file
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System.CurrentDirectory ./
System.Name No0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 102
max.ocupied.N 7
total.electron 102.0000
valence.electron 24.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 10100
<<< SCF >>>
scf.maxIter 400
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -4571.313808308949601
n= 2 l= 0 -809.348686565495933
n= 2 l= 1 -785.975661284356251
n= 3 l= 0 -210.573728112790399
n= 3 l= 1 -198.829959972607652
n= 3 l= 2 -176.811998228761144
n= 4 l= 0 -55.625516445103293
n= 4 l= 1 -49.998396982386426
n= 4 l= 2 -39.429651197380979
n= 4 l= 3 -24.609392686935645
n= 5 l= 0 -11.997292876647956
n= 5 l= 1 -9.673425897732052
n= 5 l= 2 -5.525673245000024
n= 5 l= 3 -0.584645095924382
n= 6 l= 0 -1.493735274185585
n= 6 l= 1 -0.873969846760657
n= 7 l= 0 -0.128585434269247
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Energies (Hartree) in all electron calculation
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Etot = -32783.284056928712417
Etot = Ekin + EHart + Exc + Eec
Ekin = 32775.079667630922085
EHart = 12785.583448918154964
Eec = -77838.461771383593209
Exc = -505.485402094196264
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -494.469468286192650
Ecorr = -11.015933808003614
Ekin_x = -0.000000000000000
Ekin_c = 8.204389297659924
Eeigen = -20163.460945609404105
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000130406
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004