*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Pd0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6782 <<< 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 -860.272014629535595 n= 2 l= 0 -123.248125660910642 n= 2 l= 1 -114.550820505628538 n= 3 l= 0 -22.202738986927636 n= 3 l= 1 -18.722653689981916 n= 3 l= 2 -12.274526127753772 n= 4 l= 0 -3.023624427726343 n= 4 l= 1 -1.946045058856892 n= 4 l= 2 -0.268861634145392 n= 5 l= 0 -0.156124070352947 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -4935.289859795885447 Etot = Ekin + EHart + Exc + Eec Ekin = 4932.165902130698871 EHart = 2025.510141028808797 Eec = -11756.787312614848663 Exc = -136.178590340544453 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -131.831185264208580 Ecorr = -4.347405076335873 Ekin_x = -0.000000000000000 Ekin_c = 3.123957665163834 Eeigen = -2954.131262992203696 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000022741 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 +6.1629985157736255341E+02 1.4747087450228579855E-03 2.1747658826468927674E-06 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