*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name K0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4359 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -128.414956914531113 n= 2 l= 0 -12.839001534344592 n= 2 l= 1 -10.283850900712654 n= 3 l= 0 -1.281896601350596 n= 3 l= 1 -0.693776456220286 n= 4 l= 0 -0.088814946651956 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -598.200589712013497 Etot = Ekin + EHart + Exc + Eec Ekin = 597.172130376611948 EHart = 257.381523652517125 Eec = -1421.104115018126992 Exc = -31.650128723015577 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -30.147528339047572 Ecorr = -1.502600383968005 Ekin_x = -0.000000000000000 Ekin_c = 1.028459335398193 Eeigen = -351.026289188702199 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000003356 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 +1.6122999375776744208E+02 2.2946305644791188619E-03 5.2653294274417596647E-06 +1.6121386525334992199E+02 4.5892611289582377238E-03 2.1061317709767038659E-05 +1.6116548855465134270E+02 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