The atomic LDA calculation of Pt
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Input file
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System.CurrentDirectory ./
System.Name Pt0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 78
max.ocupied.N 6
total.electron 78.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8832
<<< 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 -2613.096531191132697
n= 2 l= 0 -434.858003538199070
n= 2 l= 1 -417.960529593058832
n= 3 l= 0 -101.274868958462826
n= 3 l= 1 -93.309108051797903
n= 3 l= 2 -78.400271426468571
n= 4 l= 0 -21.110650707964116
n= 4 l= 1 -17.697296819870688
n= 4 l= 2 -11.419475965457810
n= 4 l= 3 -3.038049479187048
n= 5 l= 0 -2.950526100599849
n= 5 l= 1 -1.884255645797000
n= 5 l= 2 -0.273633830998348
n= 6 l= 0 -0.161307722230798
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Energies (Hartree) in all electron calculation
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Etot = -17326.576376865499197
Etot = Ekin + EHart + Exc + Eec
Ekin = 17320.592844469166875
EHart = 6958.348702161633227
Eec = -41279.089973756750748
Exc = -326.427949739548551
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -318.311007495458111
Ecorr = -8.116942244090440
Ekin_x = -0.000000000000000
Ekin_c = 5.983532396259279
Eeigen = -10475.042480484962053
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000073040
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004