The atomic LDA calculation of Ca
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Input file
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System.CurrentDirectory ./
System.Name Ca0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 20
max.ocupied.N 4
total.electron 20.0000
valence.electron 10.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4472
<<< 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 -143.935180789282326
n= 2 l= 0 -15.046905529862294
n= 2 l= 1 -12.285376376200539
n= 3 l= 0 -1.706330801443214
n= 3 l= 1 -1.030572529358348
n= 4 l= 0 -0.141410550524655
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Energies (Hartree) in all electron calculation
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Etot = -675.742282614463187
Etot = Ekin + EHart + Exc + Eec
Ekin = 674.657333817815989
EHart = 285.206130248954880
Eec = -1601.463208654380763
Exc = -34.142538026853293
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -32.559321012005722
Ecorr = -1.583217014847570
Ekin_x = -0.000000000000000
Ekin_c = 1.084948796643469
Eeigen = -401.555348775578302
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000003728
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006