*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Te0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 52 max.ocupied.N 5 total.electron 52.0000 valence.electron 16.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7211 <<< 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 -1115.831818408314187 n= 2 l= 0 -167.021775563801938 n= 2 l= 1 -156.808583310493316 n= 3 l= 0 -33.137485279841332 n= 3 l= 1 -28.860685043258249 n= 3 l= 2 -20.887800672143935 n= 4 l= 0 -5.572845673378512 n= 4 l= 1 -4.100084499700098 n= 4 l= 2 -1.608381120676411 n= 5 l= 0 -0.520996817811940 n= 5 l= 1 -0.226593808630437 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -6608.631413344319217 Etot = Ekin + EHart + Exc + Eec Ekin = 6605.034214933176635 EHart = 2653.969367336513950 Eec = -15702.061473917120813 Exc = -165.573521696888990 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -160.590371842817513 Ecorr = -4.983149854071477 Ekin_x = -0.000000000000000 Ekin_c = 3.597198411112118 Eeigen = -4008.654153769730997 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000030464 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 -7.4168533377487773944E+02 1.3869625520110957004E-03 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