*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Zr0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6325 <<< 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 -639.292236322828819 n= 2 l= 0 -87.237061710000458 n= 2 l= 1 -80.010042979040750 n= 3 l= 0 -14.230432126274883 n= 3 l= 1 -11.514415148171647 n= 3 l= 2 -6.544643017574744 n= 4 l= 0 -1.918970973842503 n= 4 l= 1 -1.186597140225708 n= 4 l= 2 -0.150672991572921 n= 5 l= 0 -0.162391156706232 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -3536.737750919919843 Etot = Ekin + EHart + Exc + Eec Ekin = 3534.124209326225866 EHart = 1464.236104710087465 Eec = -8426.900584963570714 Exc = -108.197479992662460 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -104.535131834029158 Ecorr = -3.662348158633302 Ekin_x = -0.000000000000000 Ekin_c = 2.613541593676678 Eeigen = -2107.696292342827701 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000017299 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 +4.9891652462483942676E+02 1.5812776723592662872E-03 2.5004390771019391006E-06 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