The atomic LDA calculation of Ge
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Input file
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System.CurrentDirectory ./
System.Name Ge0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 32
max.ocupied.N 4
total.electron 32.0000
valence.electron 14.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5657
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.70000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -396.292990662122715
n= 2 l= 0 -49.055282453754239
n= 2 l= 1 -43.720128879766847
n= 3 l= 0 -5.961471571493343
n= 3 l= 1 -4.194821841157522
n= 3 l= 2 -1.117315575974632
n= 4 l= 0 -0.426523330086338
n= 4 l= 1 -0.149882376415964
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Energies (Hartree) in all electron calculation
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Etot = -2073.807331949229857
Etot = Ekin + EHart + Exc + Eec
Ekin = 2071.782092510348076
EHart = 895.945637765507816
Eec = -4965.789422718267410
Exc = -75.745639506818341
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -72.883496316995304
Ecorr = -2.862143189823036
Ekin_x = -0.000000000000000
Ekin_c = 2.025239438871306
Eeigen = -1202.435160873037729
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000010475
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005