*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Pt0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8832 <<< 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 -2613.096531191132697 n= 2 l= 0 -434.858003538199070 n= 2 l= 1 -417.960529593058832 n= 3 l= 0 -101.274868958462826 n= 3 l= 1 -93.309108051797903 n= 3 l= 2 -78.400271426468571 n= 4 l= 0 -21.110650707964116 n= 4 l= 1 -17.697296819870688 n= 4 l= 2 -11.419475965457810 n= 4 l= 3 -3.038049479187048 n= 5 l= 0 -2.950526100599849 n= 5 l= 1 -1.884255645797000 n= 5 l= 2 -0.273633830998348 n= 6 l= 0 -0.161307722230798 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -17326.576376865499197 Etot = Ekin + EHart + Exc + Eec Ekin = 17320.592844469166875 EHart = 6958.348702161633227 Eec = -41279.089973756750748 Exc = -326.427949739548551 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -318.311007495458111 Ecorr = -8.116942244090440 Ekin_x = -0.000000000000000 Ekin_c = 5.983532396259279 Eeigen = -10475.042480484962053 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000073040 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 0.0000000000000000000E+00 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