The atomic LDA calculation of B
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Input file
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System.CurrentDirectory ./
System.Name B0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 5
max.ocupied.N 2
total.electron 5.0000
valence.electron 3.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2236
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -6.564346884904995
n= 2 l= 0 -0.344700834337198
n= 2 l= 1 -0.136602984647436
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Energies (Hartree) in all electron calculation
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Etot = -24.344198102790021
Etot = Ekin + EHart + Exc + Eec
Ekin = 24.161046628771597
EHart = 11.503002423100029
Eec = -56.484587450317928
Exc = -3.523659704343719
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -3.229169531244487
Ecorr = -0.294490173099232
Ekin_x = -0.000000000000000
Ekin_c = 0.183151474018240
Eeigen = -13.954698423131821
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000185
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000008