*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C_BHS_PCC Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< 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 ON <<< 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 4.00000 height.of.wall 10000.00000 rising.edge 0.50000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1885423014304 (Hartree) NormRD= 0.0004423796816 SCF= 2 Eeigen=-21.3161205357142 (Hartree) NormRD= 0.0000359974147 SCF= 3 Eeigen=-21.3162413865188 (Hartree) NormRD= 0.0000355772202 SCF= 4 Eeigen=-21.3263763749209 (Hartree) NormRD= 0.0000087964622 SCF= 5 Eeigen=-21.3273176249874 (Hartree) NormRD= 0.0000010804442 SCF= 6 Eeigen=-21.3262351863893 (Hartree) NormRD= 0.0000000588861 SCF= 7 Eeigen=-21.3262056468061 (Hartree) NormRD= 0.0000000028830 SCF= 8 Eeigen=-21.3261071848040 (Hartree) NormRD= 0.0000000000891 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9608077202648 n= 2 l= 0 -0.5024598888544 n= 2 l= 1 -0.1997859832828 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.3261071848040 Ekin = 37.1494094071484 EHart = 17.6377234433965 Exc = -4.7301232538621 Eec = -87.5231902331959 Etot = Ekin + EHart + Exc + Eec Etot = -37.4661806365131 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 1 *********************************************************** ** Core electron densities for PCC ** ***********************************************************