*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Tc0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6557 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -745.617230530487974 n= 2 l= 0 -104.435112394072632 n= 2 l= 1 -96.478439707300962 n= 3 l= 0 -18.005551511798800 n= 3 l= 1 -14.911939685095840 n= 3 l= 2 -9.209359882475523 n= 4 l= 0 -2.431702092773690 n= 4 l= 1 -1.528933731473809 n= 4 l= 2 -0.181697126514968 n= 5 l= 0 -0.150642321000169 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -4202.246681068370258 Etot = Ekin + EHart + Exc + Eec Ekin = 4199.381474950556075 EHart = 1730.060209774903755 Eec = -10009.894086437430105 Exc = -121.794279356399983 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -117.792842864777191 Ecorr = -4.001436491622791 Ekin_x = -0.000000000000000 Ekin_c = 2.865206117794786 Eeigen = -2511.829495706335066 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000019399 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 +5.5657316681268414399E+02 1.5253203172666259914E-03 2.3266020702663605726E-06 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