*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 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= -0.1980654421864 (Hartree) NormRD= 0.0000061743521 SCF= 2 Eeigen= -0.2316840549513 (Hartree) NormRD= 0.0000262835096 SCF= 3 Eeigen= -0.2316772813617 (Hartree) NormRD= 0.0000262169813 SCF= 4 Eeigen= -0.2289998161449 (Hartree) NormRD= 0.0000065968127 SCF= 5 Eeigen= -0.2270469273540 (Hartree) NormRD= 0.0000007370474 SCF= 6 Eeigen= -0.2261801982489 (Hartree) NormRD= 0.0000000539345 SCF= 7 Eeigen= -0.2258797966374 (Hartree) NormRD= 0.0000000063081 SCF= 8 Eeigen= -0.2257891922222 (Hartree) NormRD= 0.0000000010931 SCF= 9 Eeigen= -0.2257690244569 (Hartree) NormRD= 0.0000000001586 SCF= 10 Eeigen= -0.2257641216051 (Hartree) NormRD= 0.0000000000194 SCF= 11 Eeigen= -0.2257639138330 (Hartree) NormRD= 0.0000000000155 SCF= 12 Eeigen= -0.2257639102699 (Hartree) NormRD= 0.0000000000155 SCF= 13 Eeigen= -0.2257639086179 (Hartree) NormRD= 0.0000000000154 SCF= 14 Eeigen= -0.2257639069676 (Hartree) NormRD= 0.0000000000154 SCF= 15 Eeigen= -0.2257639053190 (Hartree) NormRD= 0.0000000000154 SCF= 16 Eeigen= -0.2257639036721 (Hartree) NormRD= 0.0000000000154 SCF= 17 Eeigen= -0.2257639020270 (Hartree) NormRD= 0.0000000000153 SCF= 18 Eeigen= -0.2257639003836 (Hartree) NormRD= 0.0000000000153 SCF= 19 Eeigen= -0.2257638987418 (Hartree) NormRD= 0.0000000000153 SCF= 20 Eeigen= -0.2257638971018 (Hartree) NormRD= 0.0000000000152 SCF= 21 Eeigen= -0.2257638954634 (Hartree) NormRD= 0.0000000000152 SCF= 22 Eeigen= -0.2257638938268 (Hartree) NormRD= 0.0000000000152 SCF= 23 Eeigen= -0.2257638921919 (Hartree) NormRD= 0.0000000000152 SCF= 24 Eeigen= -0.2257638905586 (Hartree) NormRD= 0.0000000000151 SCF= 25 Eeigen= -0.2257638889271 (Hartree) NormRD= 0.0000000000151 SCF= 26 Eeigen= -0.2257638872972 (Hartree) NormRD= 0.0000000000151 SCF= 27 Eeigen= -0.2257638856690 (Hartree) NormRD= 0.0000000000150 SCF= 28 Eeigen= -0.2257638840426 (Hartree) NormRD= 0.0000000000150 SCF= 29 Eeigen= -0.2257638824178 (Hartree) NormRD= 0.0000000000150 SCF= 30 Eeigen= -0.2257638807947 (Hartree) NormRD= 0.0000000000150 SCF= 31 Eeigen= -0.2257638791732 (Hartree) NormRD= 0.0000000000149 SCF= 32 Eeigen= -0.2257638775535 (Hartree) NormRD= 0.0000000000149 SCF= 33 Eeigen= -0.2257638759354 (Hartree) NormRD= 0.0000000000149 SCF= 34 Eeigen= -0.2257638743191 (Hartree) NormRD= 0.0000000000148 SCF= 35 Eeigen= -0.2257638727044 (Hartree) NormRD= 0.0000000000148 SCF= 36 Eeigen= -0.2257638710913 (Hartree) NormRD= 0.0000000000148 SCF= 37 Eeigen= -0.2257638694800 (Hartree) NormRD= 0.0000000000148 SCF= 38 Eeigen= -0.2257638678703 (Hartree) NormRD= 0.0000000000147 SCF= 39 Eeigen= -0.2257638662623 (Hartree) NormRD= 0.0000000000147 SCF= 40 Eeigen= -0.2257638646559 (Hartree) NormRD= 0.0000000000147 SCF= 41 Eeigen= -0.2257638630512 (Hartree) NormRD= 0.0000000000146 SCF= 42 Eeigen= -0.2257638614482 (Hartree) NormRD= 0.0000000000146 SCF= 43 Eeigen= -0.2257638598468 (Hartree) NormRD= 0.0000000000146 SCF= 44 Eeigen= -0.2257638582472 (Hartree) NormRD= 0.0000000000146 SCF= 45 Eeigen= -0.2257638566491 (Hartree) NormRD= 0.0000000000145 SCF= 46 Eeigen= -0.2257638550528 (Hartree) NormRD= 0.0000000000145 SCF= 47 Eeigen= -0.2257638534580 (Hartree) NormRD= 0.0000000000145 SCF= 48 Eeigen= -0.2257638518650 (Hartree) NormRD= 0.0000000000145 SCF= 49 Eeigen= -0.2257638502736 (Hartree) NormRD= 0.0000000000144 SCF= 50 Eeigen= -0.2257638486838 (Hartree) NormRD= 0.0000000000144 SCF= 51 Eeigen= -0.2257638470957 (Hartree) NormRD= 0.0000000000144 SCF= 52 Eeigen= -0.2257638455092 (Hartree) NormRD= 0.0000000000143 SCF= 53 Eeigen= -0.2257638439244 (Hartree) NormRD= 0.0000000000143 SCF= 54 Eeigen= -0.2257638423412 (Hartree) NormRD= 0.0000000000143 SCF= 55 Eeigen= -0.2257638407597 (Hartree) NormRD= 0.0000000000143 SCF= 56 Eeigen= -0.2257638391798 (Hartree) NormRD= 0.0000000000142 SCF= 57 Eeigen= -0.2257638376015 (Hartree) NormRD= 0.0000000000142 SCF= 58 Eeigen= -0.2257638360249 (Hartree) NormRD= 0.0000000000142 SCF= 59 Eeigen= -0.2257638344499 (Hartree) NormRD= 0.0000000000142 SCF= 60 Eeigen= -0.2257638328766 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2257638328766 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2257638328766 Ekin = 0.4405302894863 EHart = 0.2904635457277 Exc = -0.2384232783216 Eec = -0.9365688336123 Etot = Ekin + EHart + Exc + Eec Etot = -0.4439982767198 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.22525767511215 l mu 0 1 0.23560373152744 l mu 0 2 0.90111937964641 l mu 0 3 1.87453461478239 l mu 0 4 3.14857759284534 l mu 1 0 0.15814075529775 l mu 1 1 0.67474310170685 l mu 1 2 1.49894149718607 l mu 1 3 2.62401588903916 l mu 1 4 4.04679753901796 l mu 2 0 0.38837406587883 l mu 2 1 1.06703456760178 l mu 2 2 2.04823002111413 l mu 2 3 3.32750755740673 l mu 2 4 4.90311070513877 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5