The atomic LDA calculation of As
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Input file
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System.CurrentDirectory ./
System.Name As0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 33
max.ocupied.N 4
total.electron 33.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5744
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.50000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -423.336657496153035
n= 2 l= 0 -53.093085677370747
n= 2 l= 1 -47.527868825136191
n= 3 l= 0 -6.730754826454982
n= 3 l= 1 -4.851724856877494
n= 3 l= 2 -1.542767094836296
n= 4 l= 0 -0.523670037576085
n= 4 l= 1 -0.197497263933203
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Energies (Hartree) in all electron calculation
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Etot = -2232.534978466134870
Etot = Ekin + EHart + Exc + Eec
Ekin = 2230.434544928938541
EHart = 960.716546750585510
Eec = -5344.042749033058859
Exc = -79.643321112600063
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -76.678702657614634
Ecorr = -2.964618454985430
Ekin_x = -0.000000000000000
Ekin_c = 2.100433537185327
Eeigen = -1297.666060907354375
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000011002
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005