The atomic LDA calculation of Np
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Input file
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System.CurrentDirectory ./
System.Name Np0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 93
max.ocupied.N 7
total.electron 93.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9644
<<< 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 -3773.319696776644652
n= 2 l= 0 -655.880028567727306
n= 2 l= 1 -634.939760220969363
n= 3 l= 0 -165.825198791353934
n= 3 l= 1 -155.527629626325030
n= 3 l= 2 -136.228080969470993
n= 4 l= 0 -42.002203084525801
n= 4 l= 1 -37.233862808794668
n= 4 l= 2 -28.322794084822453
n= 4 l= 3 -15.958040594817609
n= 5 l= 0 -9.178630815595232
n= 5 l= 1 -7.320475120963255
n= 5 l= 2 -4.067271459430891
n= 5 l= 3 -0.414374727638550
n= 6 l= 0 -1.362006706804321
n= 6 l= 1 -0.843283937213468
n= 6 l= 2 -0.143238567973964
n= 7 l= 0 -0.132164694595213
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Energies (Hartree) in all electron calculation
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Etot = -26325.438696785519566
Etot = Ekin + EHart + Exc + Eec
Ekin = 26318.155061347170673
EHart = 10245.245125613642657
Eec = -62456.181861513804385
Exc = -432.657022232528506
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -422.830841008625218
Ecorr = -9.826181223903288
Ekin_x = -0.000000000000000
Ekin_c = 7.283635438239963
Eeigen = -16221.984700103305688
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000108930
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004