*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Li0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 1732 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 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 -1.905947633631540 n= 2 l= 0 -0.115017245133213 n= 2 l= 1 -0.050639522250465 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -7.303076524123881 Etot = Ekin + EHart + Exc + Eec Ekin = 7.206589073902605 EHart = 3.921763384236464 Eec = -16.794709998839247 Exc = -1.636718983423703 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -1.477887392594113 Ecorr = -0.158831590829589 Ekin_x = -0.000000000000000 Ekin_c = 0.096487450221194 Eeigen = -3.894723650954920 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000082 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000011 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +9.1652208333086134509E+00 5.7770075101097631426E-03 3.3373815771864605098E-05 +9.1643032653042864584E+00 1.1554015020219526285E-02 1.3349526308745842039E-04 +9.1615510780624196925E+00 1.7331022530329289428E-02 3.0036434194678144588E-04 +9.1569660105920597289E+00 2.3108030040439052570E-02 5.3398105234983368157E-04 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