*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Rh0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6708 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -821.136772962392167 n= 2 l= 0 -116.806949916864079 n= 2 l= 1 -108.357664784631682 n= 3 l= 0 -20.765602982467978 n= 3 l= 1 -17.415299268118610 n= 3 l= 2 -11.217250129643116 n= 4 l= 0 -2.825504696933079 n= 4 l= 1 -1.806456125607215 n= 4 l= 2 -0.239422531105454 n= 5 l= 0 -0.154624465565562 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -4683.301030486868509 Etot = Ekin + EHart + Exc + Eec Ekin = 4680.264572093708762 EHart = 1923.261556052016892 Eec = -11155.543058949111333 Exc = -131.284099683482830 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -127.053370966691907 Ecorr = -4.230728716790924 Ekin_x = -0.000000000000000 Ekin_c = 3.036458393137578 Eeigen = -2802.788688198300003 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000022168 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 -5.9616526596758601947E+02 1.4909795735798419562E-03 2.2230200888323273537E-06 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