The atomic LDA calculation of K
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Input file
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System.CurrentDirectory ./
System.Name K0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 19
max.ocupied.N 4
total.electron 19.0000
valence.electron 9.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4359
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.60000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -128.414956914531113
n= 2 l= 0 -12.839001534344592
n= 2 l= 1 -10.283850900712654
n= 3 l= 0 -1.281896601350596
n= 3 l= 1 -0.693776456220286
n= 4 l= 0 -0.088814946651956
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Energies (Hartree) in all electron calculation
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Etot = -598.200589712013497
Etot = Ekin + EHart + Exc + Eec
Ekin = 597.172130376611948
EHart = 257.381523652517125
Eec = -1421.104115018126992
Exc = -31.650128723015577
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -30.147528339047572
Ecorr = -1.502600383968005
Ekin_x = -0.000000000000000
Ekin_c = 1.028459335398193
Eeigen = -351.026289188702199
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000003356
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006