The atomic LDA calculation of H
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Input file
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System.CurrentDirectory ./
System.Name H0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 1
max.ocupied.N 1
total.electron 1.0000
valence.electron 1.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 1000
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.70000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -0.233471001308427
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Energies (Hartree) in all electron calculation
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Etot = -0.445670518242676
Etot = Ekin + EHart + Exc + Eec
Ekin = 0.425027220258290
EHart = 0.282826890019065
Eec = -0.920999211281209
Exc = -0.232525417238822
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -0.193110764844576
Ecorr = -0.039414652394246
Ekin_x = -0.000000000000000
Ekin_c = 0.020643297984375
Eeigen = -0.233471001308427
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000012
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000026