The atomic LDA calculation of Mo
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Input file
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System.CurrentDirectory ./
System.Name Mo0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 42
max.ocupied.N 5
total.electron 42.0000
valence.electron 14.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6481
<<< 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 -709.232118454822885
n= 2 l= 0 -98.503638442340428
n= 2 l= 1 -90.791541376749069
n= 3 l= 0 -16.681545405935987
n= 3 l= 1 -13.714809608525403
n= 3 l= 2 -8.257721404789939
n= 4 l= 0 -2.234824465405595
n= 4 l= 1 -1.390049796672800
n= 4 l= 2 -0.153346932519924
n= 5 l= 0 -0.147880266984528
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Energies (Hartree) in all electron calculation
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Etot = -3973.013235288758323
Etot = Ekin + EHart + Exc + Eec
Ekin = 3970.231600935712491
EHart = 1638.977452617219461
Eec = -9465.024540884748996
Exc = -117.197747956941278
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -113.308707392963708
Ecorr = -3.889040563977570
Ekin_x = -0.000000000000000
Ekin_c = 2.781634353026355
Eeigen = -2372.174487206176963
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000019476
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005