*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name As0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5744 <<< 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 -423.336657496153035 n= 2 l= 0 -53.093085677370747 n= 2 l= 1 -47.527868825136191 n= 3 l= 0 -6.730754826454982 n= 3 l= 1 -4.851724856877494 n= 3 l= 2 -1.542767094836296 n= 4 l= 0 -0.523670037576085 n= 4 l= 1 -0.197497263933203 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2232.534978466134870 Etot = Ekin + EHart + Exc + Eec Ekin = 2230.434544928938541 EHart = 960.716546750585510 Eec = -5344.042749033058859 Exc = -79.643321112600063 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -76.678702657614634 Ecorr = -2.964618454985430 Ekin_x = -0.000000000000000 Ekin_c = 2.100433537185327 Eeigen = -1297.666060907354375 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000011002 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 -3.7289359254171733574E+02 1.7412502176562772070E-03 3.0319523204880327477E-06 -3.7285628553001450114E+02 3.4825004353125544141E-03 1.2127809281952130991E-05 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