*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Br0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5916 <<< 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 -480.182642436333683 n= 2 l= 0 -61.710022274257861 n= 2 l= 1 -55.677960240697195 n= 3 l= 0 -8.409057404807189 n= 3 l= 1 -6.298804542513759 n= 3 l= 2 -2.522110475093870 n= 4 l= 0 -0.720066435074383 n= 4 l= 1 -0.295334485844474 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2570.620699869694152 Etot = Ekin + EHart + Exc + Eec Ekin = 2568.365426368550988 EHart = 1098.492304709870470 Eec = -6149.802513985337283 Exc = -87.675916962778327 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -84.500748274974587 Ecorr = -3.175168687803739 Ekin_x = -0.000000000000000 Ekin_c = 2.255273501130317 Eeigen = -1500.601942980373028 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000012848 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 -4.0764328901686628051E+02 1.6906170752324598478E-03 2.8581860950675568010E-06 -4.0760251269067477464E+02 3.3812341504649196957E-03 1.1432744380270227204E-05 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