*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Si0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3742 <<< 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-200 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -65.184426118083940 n= 2 l= 0 -5.075055853046492 n= 2 l= 1 -3.514938219505155 n= 3 l= 0 -0.398138779474060 n= 3 l= 1 -0.153292568598896 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -288.198396603497695 Etot = Ekin + EHart + Exc + Eec Ekin = 287.487740072147491 EHart = 131.767813851399160 Eec = -687.900674385678395 Exc = -19.553276141365951 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -18.499162905064408 Ecorr = -1.054113236301543 Ekin_x = -0.000000000000000 Ekin_c = 0.710656531348402 Eeigen = -162.711455955437706 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001803 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -1.0120422814292206874E+02 2.6730820636193531141E-03 7.1453677188434993694E-06 -1.0119410488506657164E+02 5.3461641272387062282E-03 2.8581470875373997478E-05 -1.0116374066035911258E+02 8.0192461908580593421E-03 6.4308309469591494318E-05 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