The atomic LDA calculation of Ni
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Input file
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System.CurrentDirectory ./
System.Name Ni0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 28
max.ocupied.N 4
total.electron 28.0000
valence.electron 16.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5292
<<< 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 -297.870824350322327
n= 2 l= 0 -35.312111924999891
n= 2 l= 1 -30.868027520721053
n= 3 l= 0 -3.950716970976186
n= 3 l= 1 -2.594157655973821
n= 3 l= 2 -0.348698614500734
n= 4 l= 0 -0.210764538068752
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Energies (Hartree) in all electron calculation
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Etot = -1505.580196704748672
Etot = Ekin + EHart + Exc + Eec
Ekin = 1503.873332107522648
EHart = 646.833301489175909
Eec = -3596.066044716219150
Exc = -60.220785585228079
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -57.787401131255881
Ecorr = -2.433384453972198
Ekin_x = -0.000000000000000
Ekin_c = 1.706864597218028
Eeigen = -878.251535544909431
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000007995
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005