*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name F0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3000 <<< 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 -24.189391137918811 n= 2 l= 0 -1.086858685788730 n= 2 l= 1 -0.415606105555661 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -99.099648108597361 Etot = Ekin + EHart + Exc + Eec Ekin = 98.676131171968288 EHart = 49.535385279467342 Eec = -237.688845585214496 Exc = -9.622318974818495 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -8.978614150117634 Ecorr = -0.643704824700861 Ekin_x = -0.000000000000000 Ekin_c = 0.423516936628419 Eeigen = -52.630530175193387 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000655 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000007 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +5.1405765319663873060E+01 3.3344448149383127710E-03 1.1118522223868998903E-05 +5.1400621683336462378E+01 6.6688896298766255420E-03 4.4474088895475995612E-05 +5.1385193610188859156E+01 1.0003334444814938313E-02 1.0006670001482099013E-04 +5.1359490645385926035E+01 1.3337779259753251084E-02 1.7789635558190398245E-04 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