*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ni0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5292 <<< 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 -297.870824350322327 n= 2 l= 0 -35.312111924999891 n= 2 l= 1 -30.868027520721053 n= 3 l= 0 -3.950716970976186 n= 3 l= 1 -2.594157655973821 n= 3 l= 2 -0.348698614500734 n= 4 l= 0 -0.210764538068752 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1505.580196704748672 Etot = Ekin + EHart + Exc + Eec Ekin = 1503.873332107522648 EHart = 646.833301489175909 Eec = -3596.066044716219150 Exc = -60.220785585228079 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -57.787401131255881 Ecorr = -2.433384453972198 Ekin_x = -0.000000000000000 Ekin_c = 1.706864597218028 Eeigen = -878.251535544909431 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000007995 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 +2.9067569491213648994E+02 1.8900018900018900019E-03 3.5721071442107163142E-06 +2.9064662388071522620E+02 3.7800037800037800037E-03 1.4288428576842865257E-05 +2.9055942662082904279E+02 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