*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Sc0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4583 <<< 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 -160.184108772248627 n= 2 l= 0 -17.206463561282633 n= 2 l= 1 -14.240005790357371 n= 3 l= 0 -1.988378256531760 n= 3 l= 1 -1.233165131987697 n= 3 l= 2 -0.131080054850390 n= 4 l= 0 -0.156478434366402 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -758.679275366568998 Etot = Ekin + EHart + Exc + Eec Ekin = 757.525199575204032 EHart = 318.555761880976486 Eec = -1797.853810574827460 Exc = -36.906426247922056 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -35.226562720666489 Ecorr = -1.679863527255567 Ekin_x = -0.000000000000000 Ekin_c = 1.154075791360756 Eeigen = -452.040963637779642 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000004210 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 -1.8775200728968765139E+02 2.1824530772588389349E-03 4.7631014344365755889E-06 -1.8773322870504258601E+02 4.3649061545176778697E-03 1.9052405737746302355E-05 -1.8767690320343125816E+02 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