*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name He0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 2 max.ocupied.N 1 total.electron 2.0000 valence.electron 2.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 1414 <<< 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 -0.570424722616941 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2.834835624055142 Etot = Ekin + EHart + Exc + Eec Ekin = 2.767922424409458 EHart = 1.996119772224263 Eec = -6.625563840834211 Exc = -0.973313979854652 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -0.861846992361302 Ecorr = -0.111466987493349 Ekin_x = -0.000000000000000 Ekin_c = 0.066913199645639 Eeigen = -1.140849445233883 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000045 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000016 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -4.7074253861398229954E+00 7.0771408351026185422E-03 5.0085922399876988974E-05 -4.7069538694219955166E+00 1.4154281670205237084E-02 2.0034368959950795590E-04 -4.7055395869448067817E+00 2.1231422505307855627E-02 4.5077330159889290077E-04 -4.7031834393261714024E+00 2.8308563340410474169E-02 8.0137475839803182359E-04 -4.6998869117910265472E+00 3.5385704175513092709E-02 1.2521480599969247242E-03 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