The atomic LDA calculation of Ru
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Input file
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System.CurrentDirectory ./
System.Name Ru0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 44
max.ocupied.N 5
total.electron 44.0000
valence.electron 16.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6633
<<< 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 -782.918620938729544
n= 2 l= 0 -110.536053866791771
n= 2 l= 1 -102.333649046807483
n= 3 l= 0 -19.366691778511757
n= 3 l= 1 -16.145217536409489
n= 3 l= 2 -10.195668406743099
n= 4 l= 0 -2.628362860075471
n= 4 l= 1 -1.667549388356050
n= 4 l= 2 -0.210375431199667
n= 5 l= 0 -0.152833953386202
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Energies (Hartree) in all electron calculation
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Etot = -4438.981228221678198
Etot = Ekin + EHart + Exc + Eec
Ekin = 4436.031046743127413
EHart = 1824.800918886111583
Eec = -10573.323638108476925
Exc = -126.489555742440271
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -122.374181701681568
Ecorr = -4.115374040758703
Ekin_x = -0.000000000000000
Ekin_c = 2.950181478529561
Eeigen = -2655.360100756870080
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000021223
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005