*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 2 max.ocupied.N 1 total.electron 2.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 10000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 0.90000 local.origin.ratio 4.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.05000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -1.0741685473538 (Hartree) NormRD= 0.0000011602399 SCF= 2 Eeigen= -1.1424194101071 (Hartree) NormRD= 0.0000001898914 SCF= 3 Eeigen= -1.1424192425894 (Hartree) NormRD= 0.0000002069189 SCF= 4 Eeigen= -1.1424191418472 (Hartree) NormRD= 0.0000001889118 SCF= 5 Eeigen= -1.1424175318801 (Hartree) NormRD= 0.0000001839628 SCF= 6 Eeigen= -1.1423561757078 (Hartree) NormRD= 0.0000000463021 SCF= 7 Eeigen= -1.1422806550473 (Hartree) NormRD= 0.0000000063238 SCF= 8 Eeigen= -1.1422281279994 (Hartree) NormRD= 0.0000000006109 SCF= 9 Eeigen= -1.1422062132161 (Hartree) NormRD= 0.0000000000406 SCF= 10 Eeigen= -1.1422029296199 (Hartree) NormRD= 0.0000000000122 SCF= 11 Eeigen= -1.1422028583852 (Hartree) NormRD= 0.0000000000111 SCF= 12 Eeigen= -1.1422028541174 (Hartree) NormRD= 0.0000000000111 SCF= 13 Eeigen= -1.1422028498543 (Hartree) NormRD= 0.0000000000111 SCF= 14 Eeigen= -1.1422028455956 (Hartree) NormRD= 0.0000000000111 SCF= 15 Eeigen= -1.1422028413415 (Hartree) NormRD= 0.0000000000111 SCF= 16 Eeigen= -1.1422028370919 (Hartree) NormRD= 0.0000000000110 SCF= 17 Eeigen= -1.1422028328468 (Hartree) NormRD= 0.0000000000110 SCF= 18 Eeigen= -1.1422028286061 (Hartree) NormRD= 0.0000000000110 SCF= 19 Eeigen= -1.1422028243702 (Hartree) NormRD= 0.0000000000110 SCF= 20 Eeigen= -1.1422028201386 (Hartree) NormRD= 0.0000000000109 SCF= 21 Eeigen= -1.1422028159116 (Hartree) NormRD= 0.0000000000109 SCF= 22 Eeigen= -1.1422028116890 (Hartree) NormRD= 0.0000000000109 SCF= 23 Eeigen= -1.1422028074710 (Hartree) NormRD= 0.0000000000109 SCF= 24 Eeigen= -1.1422028032574 (Hartree) NormRD= 0.0000000000109 SCF= 25 Eeigen= -1.1422027990483 (Hartree) NormRD= 0.0000000000108 SCF= 26 Eeigen= -1.1422027948437 (Hartree) NormRD= 0.0000000000108 SCF= 27 Eeigen= -1.1422027906434 (Hartree) NormRD= 0.0000000000108 SCF= 28 Eeigen= -1.1422027864478 (Hartree) NormRD= 0.0000000000108 SCF= 29 Eeigen= -1.1422027822566 (Hartree) NormRD= 0.0000000000108 SCF= 30 Eeigen= -1.1422027780698 (Hartree) NormRD= 0.0000000000107 SCF= 31 Eeigen= -1.1422027738875 (Hartree) NormRD= 0.0000000000107 SCF= 32 Eeigen= -1.1422027697096 (Hartree) NormRD= 0.0000000000107 SCF= 33 Eeigen= -1.1422027655362 (Hartree) NormRD= 0.0000000000107 SCF= 34 Eeigen= -1.1422027613672 (Hartree) NormRD= 0.0000000000106 SCF= 35 Eeigen= -1.1422027572026 (Hartree) NormRD= 0.0000000000106 SCF= 36 Eeigen= -1.1422027530425 (Hartree) NormRD= 0.0000000000106 SCF= 37 Eeigen= -1.1422027488867 (Hartree) NormRD= 0.0000000000106 SCF= 38 Eeigen= -1.1422027447354 (Hartree) NormRD= 0.0000000000106 SCF= 39 Eeigen= -1.1422027405886 (Hartree) NormRD= 0.0000000000105 SCF= 40 Eeigen= -1.1422027364461 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5711013682230 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1422027364461 Ekin = 2.7657256422558 EHart = 1.9958653504581 Exc = -0.9730684030148 Eec = -6.6249456226855 Etot = Ekin + EHart + Exc + Eec Etot = -2.8364230329863 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.57031684283170 l mu 0 1 0.10813321608880 l mu 0 2 0.53583636317444 l mu 0 3 1.21145221779302 l mu 0 4 2.11639993375634 l mu 1 0 0.14200734865258 l mu 1 1 0.50097210174691 l mu 1 2 1.08550937487789 l mu 1 3 1.88865117408484 l mu 1 4 2.90894104590656 l mu 2 0 0.31311486767912 l mu 2 1 0.80223079798825 l mu 2 2 1.51026628136958 l mu 2 3 2.43487420107840 l mu 2 4 3.57485174586622 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5