The atomic LDA calculation of P
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Input file
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System.CurrentDirectory ./
System.Name P0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 15
max.ocupied.N 3
total.electron 15.0000
valence.electron 5.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3873
<<< 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-200
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -76.061896759641739
n= 2 l= 0 -6.329345916168197
n= 2 l= 1 -4.576616884537013
n= 3 l= 0 -0.512363910128144
n= 3 l= 1 -0.206079916610803
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Energies (Hartree) in all electron calculation
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Etot = -339.946218961271685
Etot = Ekin + EHart + Exc + Eec
Ekin = 339.173459091055242
EHart = 153.065006431505375
Eec = -810.400099516124900
Exc = -21.784584967707402
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -20.641652530588963
Ecorr = -1.142932437118438
Ekin_x = -0.000000000000000
Ekin_c = 0.772759870214384
Eeigen = -193.885154228930650
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002059
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006