The atomic LDA calculation of Ir
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Input file
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System.CurrentDirectory ./
System.Name Ir0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 77
max.ocupied.N 6
total.electron 77.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8775
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2543.761342020726483
n= 2 l= 0 -422.159423890215850
n= 2 l= 1 -405.526833976818780
n= 3 l= 0 -97.923081028674407
n= 3 l= 1 -90.108427589705031
n= 3 l= 2 -75.485026766348034
n= 4 l= 0 -20.294289894551871
n= 4 l= 1 -16.966578381067000
n= 4 l= 2 -10.856593430229987
n= 4 l= 3 -2.738339328253863
n= 5 l= 0 -2.909173718539473
n= 5 l= 1 -1.883348941378419
n= 5 l= 2 -0.335189371077882
n= 6 l= 0 -0.195511023107263
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Energies (Hartree) in all electron calculation
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Etot = -16801.677470470340340
Etot = Ekin + EHart + Exc + Eec
Ekin = 16795.798047711697155
EHart = 6740.648984361029521
Eec = -40018.842374179452246
Exc = -319.282128363614770
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -311.300769609882234
Ecorr = -7.981358753732536
Ekin_x = -0.000000000000000
Ekin_c = 5.879422758574122
Eeigen = -10165.496054644325525
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000069065
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004