The atomic LDA calculation of C
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Input file
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System.CurrentDirectory ./
System.Name C0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 6
max.ocupied.N 2
total.electron 6.0000
valence.electron 4.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2249
<<< 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 -9.947718228860824
n= 2 l= 0 -0.500866102996467
n= 2 l= 1 -0.199185719671257
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Energies (Hartree) in all electron calculation
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Etot = -37.425748535985572
Etot = Ekin + EHart + Exc + Eec
Ekin = 37.190390726965240
EHart = 17.627997260658015
Eec = -87.515412231400326
Exc = -4.728724292208501
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -4.355862618858319
Ecorr = -0.372861673350182
Ekin_x = -0.000000000000000
Ekin_c = 0.235357809019886
Eeigen = -21.295540103057096
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000447
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000012