*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Cu0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5385 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -320.988435459915235 n= 2 l= 0 -38.362489226377785 n= 2 l= 1 -33.700111352592804 n= 3 l= 0 -4.257702716743117 n= 3 l= 1 -2.805442786103206 n= 3 l= 2 -0.374186996744709 n= 4 l= 0 -0.216829000208181 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1637.695804197941392 Etot = Ekin + EHart + Exc + Eec Ekin = 1635.902996772619602 EHart = 708.418449268350975 Eec = -3917.900745774268545 Exc = -64.116504464643423 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -61.567981421215459 Ecorr = -2.548523043427964 Ekin_x = -0.000000000000000 Ekin_c = 1.792807425313325 Eeigen = -950.051920609367083 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000008465 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 -3.0656993146350558041E+02 1.8573551263001485884E-03 3.4497680651934409144E-06 -3.0653926337801804469E+02 3.7147102526002971767E-03 1.3799072260773763658E-05 -3.0644727582567584101E+02 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