The atomic LDA calculation of Ac
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Input file
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System.CurrentDirectory ./
System.Name Ac0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 89
max.ocupied.N 7
total.electron 89.0000
valence.electron 21.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9434
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -3443.110366081147120
n= 2 l= 0 -592.622878000909375
n= 2 l= 1 -572.762699699762817
n= 3 l= 0 -147.320716442649288
n= 3 l= 1 -137.654394225105452
n= 3 l= 2 -119.541743685158618
n= 4 l= 0 -36.158259834925504
n= 4 l= 1 -31.761846005968219
n= 4 l= 2 -23.570609770730050
n= 4 l= 3 -12.278224687782242
n= 5 l= 0 -7.713078437574154
n= 5 l= 1 -6.065110045203168
n= 5 l= 2 -3.222752332568161
n= 6 l= 0 -1.196980654433951
n= 6 l= 1 -0.744524415579425
n= 6 l= 2 -0.137785806193184
n= 7 l= 0 -0.126550684780999
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Energies (Hartree) in all electron calculation
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Etot = -23716.496951575153821
Etot = Ekin + EHart + Exc + Eec
Ekin = 23709.594342535857525
EHart = 9262.611877266415030
Eec = -56286.016497437639718
Exc = -402.686673939786660
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -393.358436640563453
Ecorr = -9.328237299223206
Ekin_x = -0.000000000000000
Ekin_c = 6.902609039199057
Eeigen = -14585.813095942268128
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000097238
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004