*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Mn0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5000 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -233.696911861339301 n= 2 l= 0 -26.866646541067330 n= 2 l= 1 -23.066297216251428 n= 3 l= 0 -3.076636721743200 n= 3 l= 1 -1.991450107830559 n= 3 l= 2 -0.266540373259871 n= 4 l= 0 -0.191136183265079 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1148.449372451980818 Etot = Ekin + EHart + Exc + Eec Ekin = 1146.990867252727767 EHart = 485.085157619585102 Eec = -2731.133991345370575 Exc = -49.391405978923113 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -47.293366115442727 Ecorr = -2.098039863480386 Ekin_x = -0.000000000000000 Ekin_c = 1.458505199246823 Eeigen = -679.341848425621096 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000006229 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -2.4473112560958142243E+02 2.0004000800160032006E-03 4.0016004801280320074E-06 -2.4470664444218004262E+02 4.0008001600320064011E-03 1.6006401920512128030E-05 -2.4463321428852483778E+02 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