*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name V0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4796 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -195.224014009781926 n= 2 l= 0 -21.815345668164592 n= 2 l= 1 -18.435189214641778 n= 3 l= 0 -2.526903637728429 n= 3 l= 1 -1.610515589025393 n= 3 l= 2 -0.204634354131195 n= 4 l= 0 -0.175968529749966 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -941.678904315931602 Etot = Ekin + EHart + Exc + Eec Ekin = 940.377057167968432 EHart = 395.162963307878160 Eec = -2234.347113942241160 Exc = -42.871810849537033 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -40.987747872241370 Ecorr = -1.884062977295664 Ekin_x = -0.000000000000000 Ekin_c = 1.301847147958090 Eeigen = -560.372595575246441 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000005080 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 +2.1560802090637236753E+02 2.0855057351407716370E-03 4.3493341713050503376E-06 +2.1558645415714664006E+02 4.1710114702815432740E-03 1.7397336685220201351E-05 +2.1552176567613290928E+02 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