*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Po0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 9165 <<< 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 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -3050.988415794702651 n= 2 l= 0 -517.275843280250697 n= 2 l= 1 -498.771919786109412 n= 3 l= 0 -124.783683325857922 n= 3 l= 1 -115.898384385904986 n= 3 l= 2 -99.256068015418130 n= 4 l= 0 -28.422539820400898 n= 4 l= 1 -24.481337328561206 n= 4 l= 2 -17.173307224006025 n= 4 l= 3 -7.206499603945291 n= 5 l= 0 -5.027447436995690 n= 5 l= 1 -3.655381806297334 n= 5 l= 2 -1.386458405793330 n= 6 l= 0 -0.493527738649068 n= 6 l= 1 -0.217888665066818 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -20671.256539417278880 Etot = Ekin + EHart + Exc + Eec Ekin = 20664.756106516487824 EHart = 8200.970137918638263 Eec = -49169.103734839740728 Exc = -367.879049012664240 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -359.081907741764534 Ecorr = -8.797141270899706 Ekin_x = -0.000000000000000 Ekin_c = 6.500432900707387 Eeigen = -12590.745940202627675 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000083670 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 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