*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2_6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 4 max.ocupied.N 2 total.electron 4.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.12000 pcc.ratio.origin 10.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -7.9560380863201 (Hartree) NormRD= 0.2026185004728 SCF= 2 Eeigen= -8.0583528501103 (Hartree) NormRD= 0.0007123198773 SCF= 3 Eeigen= -8.0582168209526 (Hartree) NormRD= 0.0007108239801 SCF= 4 Eeigen= -7.9935169497327 (Hartree) NormRD= 0.0001847390297 SCF= 5 Eeigen= -7.9617286966343 (Hartree) NormRD= 0.0000210784339 SCF= 6 Eeigen= -7.9568556619846 (Hartree) NormRD= 0.0000010661566 SCF= 7 Eeigen= -7.9568905769929 (Hartree) NormRD= 0.0000000353706 SCF= 8 Eeigen= -7.9569693098808 (Hartree) NormRD= 0.0000000015018 SCF= 9 Eeigen= -7.9569847548376 (Hartree) NormRD= 0.0000000000753 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8543085709596 n= 2 l= 0 -0.1936576571590 n= 2 l= 1 -0.0547099557594 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7.9569847548376 Ekin = 14.2767402273417 EHart = 7.1430481474889 Exc = -2.5098072876412 Eec = -33.2194194348782 Etot = Ekin + EHart + Exc + Eec Etot = -14.3094383476888 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19276626889506 l mu 0 1 0.26148295692055 l mu 0 2 0.94362910912715 l mu 0 3 1.87385178032767 l mu 0 4 3.00032776670985 l mu 1 0 -0.05357259103297 l mu 1 1 0.32885861201034 l mu 1 2 0.96634799241027 l mu 1 3 1.86761782966314 l mu 1 4 3.03172942238306 l mu 2 0 0.24139749992202 l mu 2 1 0.77660671682959 l mu 2 2 1.59066179903802 l mu 2 3 2.68076086458661 l mu 2 4 4.03825876767538 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5