The atomic LDA calculation of U
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Input file
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System.CurrentDirectory ./
System.Name U0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 92
max.ocupied.N 7
total.electron 92.0000
valence.electron 24.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9592
<<< 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 -3689.355139893555315
n= 2 l= 0 -639.778728142745494
n= 2 l= 1 -619.108550236847433
n= 3 l= 0 -161.118073266008107
n= 3 l= 1 -150.978980219281486
n= 3 l= 2 -131.977358339140635
n= 4 l= 0 -40.528084301173445
n= 4 l= 1 -35.853320888474495
n= 4 l= 2 -27.123212355568199
n= 4 l= 3 -15.027460125078720
n= 5 l= 0 -8.824089458258602
n= 5 l= 1 -7.018092261330152
n= 5 l= 2 -3.866175191943462
n= 5 l= 3 -0.366543411274786
n= 6 l= 0 -1.325976377348606
n= 6 l= 1 -0.822538030944303
n= 6 l= 2 -0.143190246269758
n= 7 l= 0 -0.130947939234536
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Energies (Hartree) in all electron calculation
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Etot = -25658.417888852291011
Etot = Ekin + EHart + Exc + Eec
Ekin = 25651.231179859029760
EHart = 9991.594172075484215
Eec = -60876.210613097167972
Exc = -425.032627689637013
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -415.332759182032677
Ecorr = -9.699868507604336
Ekin_x = -0.000000000000000
Ekin_c = 7.186708993160470
Eeigen = -15806.105689675634584
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000100780
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004