The atomic LDA calculation of Li
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Input file
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System.CurrentDirectory ./
System.Name Li0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 3
max.ocupied.N 2
total.electron 3.0000
valence.electron 1.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 1732
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.30000
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 -1.905947633631540
n= 2 l= 0 -0.115017245133213
n= 2 l= 1 -0.050639522250465
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Energies (Hartree) in all electron calculation
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Etot = -7.303076524123881
Etot = Ekin + EHart + Exc + Eec
Ekin = 7.206589073902605
EHart = 3.921763384236464
Eec = -16.794709998839247
Exc = -1.636718983423703
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -1.477887392594113
Ecorr = -0.158831590829589
Ekin_x = -0.000000000000000
Ekin_c = 0.096487450221194
Eeigen = -3.894723650954920
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000082
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000011