The atomic LDA calculation of Lr
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Input file
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System.CurrentDirectory ./
System.Name Lr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 103
max.ocupied.N 7
total.electron 103.0000
valence.electron 25.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 10149
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -4664.999828498757221
n= 2 l= 0 -827.685963836511966
n= 2 l= 1 -804.039076426911712
n= 3 l= 0 -216.159584523751096
n= 3 l= 1 -204.252472434760289
n= 3 l= 2 -181.927220327778192
n= 4 l= 0 -57.521858896086331
n= 4 l= 1 -51.797509472062069
n= 4 l= 2 -41.041591848862840
n= 4 l= 3 -25.946540670036971
n= 5 l= 0 -12.595527425097178
n= 5 l= 1 -10.216506358350100
n= 5 l= 2 -5.960167366834121
n= 5 l= 3 -0.837354515792875
n= 6 l= 0 -1.651731235268792
n= 6 l= 1 -0.997625118248200
n= 6 l= 2 -0.127510245275503
n= 7 l= 0 -0.143081864319922
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Energies (Hartree) in all electron calculation
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Etot = -33551.586826789728363
Etot = Ekin + EHart + Exc + Eec
Ekin = 33543.291893705987906
EHart = 13066.261111295242350
Eec = -79647.643656081137202
Exc = -513.496175709821421
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -502.361914339916338
Ecorr = -11.134261369905082
Ekin_x = -0.000000000000000
Ekin_c = 8.294933083607491
Eeigen = -20653.726129703224110
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000132957
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004