The atomic LDA calculation of Au
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Input file
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System.CurrentDirectory ./
System.Name Au0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 79
max.ocupied.N 6
total.electron 79.0000
valence.electron 19.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8888
<<< 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 -2683.508245331976418
n= 2 l= 0 -447.888972883263810
n= 2 l= 1 -430.725701068446490
n= 3 l= 0 -104.824515693305845
n= 3 l= 1 -96.707000098989421
n= 3 l= 2 -81.511751287257088
n= 4 l= 0 -22.078356613092627
n= 4 l= 1 -18.578651795311564
n= 4 l= 2 -12.131814664873774
n= 4 l= 3 -3.486823694346263
n= 5 l= 0 -3.113936213717773
n= 5 l= 1 -2.002495167188272
n= 5 l= 2 -0.304738560244295
n= 6 l= 0 -0.162333785993648
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Energies (Hartree) in all electron calculation
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Etot = -17860.790942630186420
Etot = Ekin + EHart + Exc + Eec
Ekin = 17854.711363621439670
EHart = 7170.546091845114582
Eec = -42552.587212800523965
Exc = -333.461185296216708
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -325.218789923927413
Ecorr = -8.242395372289295
Ekin_x = -0.000000000000000
Ekin_c = 6.079579008672656
Eeigen = -10799.372052880920333
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000074095
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004