The atomic LDA calculation of Cu
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Input file
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System.CurrentDirectory ./
System.Name Cu0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 29
max.ocupied.N 4
total.electron 29.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5385
<<< 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 -320.988435459915235
n= 2 l= 0 -38.362489226377785
n= 2 l= 1 -33.700111352592804
n= 3 l= 0 -4.257702716743117
n= 3 l= 1 -2.805442786103206
n= 3 l= 2 -0.374186996744709
n= 4 l= 0 -0.216829000208181
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Energies (Hartree) in all electron calculation
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Etot = -1637.695804197941392
Etot = Ekin + EHart + Exc + Eec
Ekin = 1635.902996772619602
EHart = 708.418449268350975
Eec = -3917.900745774268545
Exc = -64.116504464643423
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -61.567981421215459
Ecorr = -2.548523043427964
Ekin_x = -0.000000000000000
Ekin_c = 1.792807425313325
Eeigen = -950.051920609367083
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000008465
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005