*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name P0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3873 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-200 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -76.061896759641739 n= 2 l= 0 -6.329345916168197 n= 2 l= 1 -4.576616884537013 n= 3 l= 0 -0.512363910128144 n= 3 l= 1 -0.206079916610803 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -339.946218961271685 Etot = Ekin + EHart + Exc + Eec Ekin = 339.173459091055242 EHart = 153.065006431505375 Eec = -810.400099516124900 Exc = -21.784584967707402 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -20.641652530588963 Ecorr = -1.142932437118438 Ekin_x = -0.000000000000000 Ekin_c = 0.772759870214384 Eeigen = -193.885154228930650 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002059 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -1.1245019781703696018E+02 2.5826446280991735536E-03 6.6700532750495184749E-06 -1.1243894788689860254E+02 5.1652892561983471072E-03 2.6680213100198073900E-05 -1.1240520425937578112E+02 7.7479338842975206611E-03 6.0030479475445666278E-05 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