The atomic LDA calculation of Ag
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Input file
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System.CurrentDirectory ./
System.Name Ag0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 47
max.ocupied.N 5
total.electron 47.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6856
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -900.324578353309859
n= 2 l= 0 -129.859807178122803
n= 2 l= 1 -120.913350564170763
n= 3 l= 0 -23.678437166746430
n= 3 l= 1 -20.067629899939202
n= 3 l= 2 -13.367802791743401
n= 4 l= 0 -3.223090507673789
n= 4 l= 1 -2.086601596949411
n= 4 l= 2 -0.298705787175611
n= 5 l= 0 -0.157407568344260
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Energies (Hartree) in all electron calculation
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Etot = -5195.031214662634898
Etot = Ekin + EHart + Exc + Eec
Ekin = 5191.818599445989297
EHart = 2131.618461966935755
Eec = -12377.294482539246637
Exc = -141.173793536313314
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -136.708466804331804
Ecorr = -4.465326731981510
Ekin_x = -0.000000000000000
Ekin_c = 3.212615216621140
Eeigen = -3109.399812135596409
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000024461
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005