The atomic LDA calculation of Th
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Input file
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System.CurrentDirectory ./
System.Name Th0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 90
max.ocupied.N 7
total.electron 90.0000
valence.electron 22.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9487
<<< 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 -3524.439050851757379
n= 2 l= 0 -608.350958017609648
n= 2 l= 1 -588.218111932042684
n= 3 l= 0 -152.079741002625238
n= 3 l= 1 -142.255809702472600
n= 3 l= 2 -123.846395852536410
n= 4 l= 0 -37.814093997580327
n= 4 l= 1 -33.325252358828177
n= 4 l= 2 -24.955184530173528
n= 4 l= 3 -13.397389032337220
n= 5 l= 0 -8.287056890925821
n= 5 l= 1 -6.582809999780937
n= 5 l= 2 -3.625729531995572
n= 6 l= 0 -1.333768805562015
n= 6 l= 1 -0.846920863146631
n= 6 l= 2 -0.172896519931018
n= 7 l= 0 -0.135872615721170
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Energies (Hartree) in all electron calculation
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Etot = -24353.832231175091888
Etot = Ekin + EHart + Exc + Eec
Ekin = 24346.845651718232718
EHart = 9483.654933477067067
Eec = -57774.567573585222050
Exc = -409.765242785169625
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -400.325396752976754
Ecorr = -9.439846032192871
Ekin_x = -0.000000000000000
Ekin_c = 6.986579456757855
Eeigen = -15004.436852140827584
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000101316
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004