*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N_BHS Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type BHS number.vps 2 local.part.vps 1 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 4 radial.cutoff.pao 4.50000 height.of.wall 6000.00000 rising.edge 0.50000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0628552552828 (Hartree) NormRD= 0.0006515782242 SCF= 2 Eeigen=-30.1944898902929 (Hartree) NormRD= 0.0000896059444 SCF= 3 Eeigen=-30.1947800315804 (Hartree) NormRD= 0.0000882238826 SCF= 4 Eeigen=-30.2133350128660 (Hartree) NormRD= 0.0000250318370 SCF= 5 Eeigen=-30.2175876331356 (Hartree) NormRD= 0.0000050382353 SCF= 6 Eeigen=-30.2153191706788 (Hartree) NormRD= 0.0000004447823 SCF= 7 Eeigen=-30.2150306390195 (Hartree) NormRD= 0.0000000264526 SCF= 8 Eeigen=-30.2147433023961 (Hartree) NormRD= 0.0000000010073 SCF= 9 Eeigen=-30.2147920888320 (Hartree) NormRD= 0.0000000000764 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -14.0293334497258 n= 2 l= 0 -0.6779211201094 n= 2 l= 1 -0.2667609830539 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.2147920888320 Ekin = 53.6734555453338 EHart = 25.8166817080493 Exc = -6.1415575853151 Eec = -127.4312778337927 Etot = Ekin + EHart + Exc + Eec Etot = -54.0826981657248 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 1