The atomic LDA calculation of Gd
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Input file
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System.CurrentDirectory ./
System.Name Gd0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 64
max.ocupied.N 6
total.electron 64.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8000
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -1728.625195117390181
n= 2 l= 0 -275.363130560761433
n= 2 l= 1 -262.081616211307182
n= 3 l= 0 -60.764407651672918
n= 3 l= 1 -54.836921933836397
n= 3 l= 2 -43.754556019192855
n= 4 l= 0 -11.986486434612448
n= 4 l= 1 -9.669866031129136
n= 4 l= 2 -5.531835320631417
n= 4 l= 3 -0.489011797431320
n= 5 l= 0 -1.608477574537271
n= 5 l= 1 -0.978748804095344
n= 5 l= 2 -0.127220486897849
n= 6 l= 0 -0.143627314492608
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Energies (Hartree) in all electron calculation
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Etot = -10816.653877196823045
Etot = Ekin + EHart + Exc + Eec
Ekin = 10812.026729007906694
EHart = 4273.725200906214491
Eec = -25670.165336824995146
Exc = -232.240470285949084
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -225.892513569716699
Ecorr = -6.347956716232384
Ekin_x = -0.000000000000000
Ekin_c = 4.627148188870436
Eeigen = -6618.799783656301877
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000045917
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004