*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ca0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4472 <<< 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-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -143.935180789282326 n= 2 l= 0 -15.046905529862294 n= 2 l= 1 -12.285376376200539 n= 3 l= 0 -1.706330801443214 n= 3 l= 1 -1.030572529358348 n= 4 l= 0 -0.141410550524655 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -675.742282614463187 Etot = Ekin + EHart + Exc + Eec Ekin = 674.657333817815989 EHart = 285.206130248954880 Eec = -1601.463208654380763 Exc = -34.142538026853293 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -32.559321012005722 Ecorr = -1.583217014847570 Ekin_x = -0.000000000000000 Ekin_c = 1.084948796643469 Eeigen = -401.555348775578302 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000003728 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 +1.7431846280821632289E+02 2.2366360993066428093E-03 5.0025410407216345544E-06 +1.7430102334292355987E+02 4.4732721986132856185E-03 2.0010164162886538218E-05 +1.7424871447475388285E+02 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