*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 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 ON pcc.ratio 0.04000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-266.0424582063433 (Hartree) NormRD= 0.2238260269283 SCF= 2 Eeigen=-265.8179073822549 (Hartree) NormRD= 0.1874581123077 SCF= 3 Eeigen=-265.8101534354139 (Hartree) NormRD= 0.1850294216546 SCF= 4 Eeigen=-265.2182430641899 (Hartree) NormRD= 0.0463933921661 SCF= 5 Eeigen=-265.0711961855674 (Hartree) NormRD= 0.0056033110813 SCF= 6 Eeigen=-265.0606032791210 (Hartree) NormRD= 0.0003903374773 SCF= 7 Eeigen=-265.0482243279377 (Hartree) NormRD= 0.0000169094540 SCF= 8 Eeigen=-265.0493896759395 (Hartree) NormRD= 0.0000006076501 SCF= 9 Eeigen=-265.0478386546287 (Hartree) NormRD= 0.0000000206796 SCF= 10 Eeigen=-265.0484137944387 (Hartree) NormRD= 0.0000000011158 SCF= 11 Eeigen=-265.0481398078639 (Hartree) NormRD= 0.0000000000584 SCF= 12 Eeigen=-265.0482237762803 (Hartree) NormRD= 0.0000000000076 SCF= 13 Eeigen=-265.0482212807116 (Hartree) NormRD= 0.0000000000064 SCF= 14 Eeigen=-265.0482212319098 (Hartree) NormRD= 0.0000000000064 SCF= 15 Eeigen=-265.0482211831940 (Hartree) NormRD= 0.0000000000064 SCF= 16 Eeigen=-265.0482211345710 (Hartree) NormRD= 0.0000000000064 SCF= 17 Eeigen=-265.0482210860361 (Hartree) NormRD= 0.0000000000063 SCF= 18 Eeigen=-265.0482210375927 (Hartree) NormRD= 0.0000000000063 SCF= 19 Eeigen=-265.0482209892350 (Hartree) NormRD= 0.0000000000063 SCF= 20 Eeigen=-265.0482209409721 (Hartree) NormRD= 0.0000000000063 SCF= 21 Eeigen=-265.0482208927905 (Hartree) NormRD= 0.0000000000063 SCF= 22 Eeigen=-265.0482208447027 (Hartree) NormRD= 0.0000000000062 SCF= 23 Eeigen=-265.0482207967021 (Hartree) NormRD= 0.0000000000062 SCF= 24 Eeigen=-265.0482207487852 (Hartree) NormRD= 0.0000000000062 SCF= 25 Eeigen=-265.0482207009638 (Hartree) NormRD= 0.0000000000062 SCF= 26 Eeigen=-265.0482206532297 (Hartree) NormRD= 0.0000000000062 SCF= 27 Eeigen=-265.0482206055762 (Hartree) NormRD= 0.0000000000061 SCF= 28 Eeigen=-265.0482205580158 (Hartree) NormRD= 0.0000000000061 SCF= 29 Eeigen=-265.0482205105427 (Hartree) NormRD= 0.0000000000061 SCF= 30 Eeigen=-265.0482204631543 (Hartree) NormRD= 0.0000000000061 SCF= 31 Eeigen=-265.0482204158571 (Hartree) NormRD= 0.0000000000060 SCF= 32 Eeigen=-265.0482203686412 (Hartree) NormRD= 0.0000000000060 SCF= 33 Eeigen=-265.0482203215171 (Hartree) NormRD= 0.0000000000060 SCF= 34 Eeigen=-265.0482202744768 (Hartree) NormRD= 0.0000000000060 SCF= 35 Eeigen=-265.0482202275420 (Hartree) NormRD= 0.0000000000060 SCF= 36 Eeigen=-265.0482201806578 (Hartree) NormRD= 0.0000000000059 SCF= 37 Eeigen=-265.0482201338799 (Hartree) NormRD= 0.0000000000059 SCF= 38 Eeigen=-265.0482200871856 (Hartree) NormRD= 0.0000000000059 SCF= 39 Eeigen=-265.0482200405755 (Hartree) NormRD= 0.0000000000059 SCF= 40 Eeigen=-265.0482199940530 (Hartree) NormRD= 0.0000000000059 SCF= 41 Eeigen=-265.0482199476178 (Hartree) NormRD= 0.0000000000058 SCF= 42 Eeigen=-265.0482199012663 (Hartree) NormRD= 0.0000000000058 SCF= 43 Eeigen=-265.0482198549828 (Hartree) NormRD= 0.0000000000058 SCF= 44 Eeigen=-265.0482198088175 (Hartree) NormRD= 0.0000000000058 SCF= 45 Eeigen=-265.0482197627207 (Hartree) NormRD= 0.0000000000058 SCF= 46 Eeigen=-265.0482197167089 (Hartree) NormRD= 0.0000000000057 SCF= 47 Eeigen=-265.0482196707790 (Hartree) NormRD= 0.0000000000057 SCF= 48 Eeigen=-265.0482196249358 (Hartree) NormRD= 0.0000000000057 SCF= 49 Eeigen=-265.0482195791774 (Hartree) NormRD= 0.0000000000057 SCF= 50 Eeigen=-265.0482195335043 (Hartree) NormRD= 0.0000000000057 SCF= 51 Eeigen=-265.0482194879144 (Hartree) NormRD= 0.0000000000057 SCF= 52 Eeigen=-265.0482194424078 (Hartree) NormRD= 0.0000000000056 SCF= 53 Eeigen=-265.0482193969830 (Hartree) NormRD= 0.0000000000056 SCF= 54 Eeigen=-265.0482193516454 (Hartree) NormRD= 0.0000000000056 SCF= 55 Eeigen=-265.0482193063860 (Hartree) NormRD= 0.0000000000056 SCF= 56 Eeigen=-265.0482192612132 (Hartree) NormRD= 0.0000000000056 SCF= 57 Eeigen=-265.0482192161255 (Hartree) NormRD= 0.0000000000055 SCF= 58 Eeigen=-265.0482191711162 (Hartree) NormRD= 0.0000000000055 SCF= 59 Eeigen=-265.0482191261935 (Hartree) NormRD= 0.0000000000055 SCF= 60 Eeigen=-265.0482190813520 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.7481538940361 n= 2 l= 0 -9.2281494816310 n= 2 l= 1 -7.0193131457277 n= 3 l= 0 -0.7398305104891 n= 3 l= 1 -0.3000144869347 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -265.0482190813520 Ekin = 461.4143658510071 EHart = 203.9171076503093 Exc = -26.7614894647055 Eec = -1098.9168019803637 Etot = Ekin + EHart + Exc + Eec Etot = -460.3468179437528 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.73806446140126 l mu 0 1 0.21801468913980 l mu 0 2 1.14741040935841 l mu 0 3 2.50245667457010 l mu 0 4 4.21105795693988 l mu 1 0 -0.29795362617032 l mu 1 1 0.38912259672667 l mu 1 2 1.35123496939171 l mu 1 3 2.71569437932826 l mu 1 4 4.44281859469504 l mu 2 0 0.24246570029125 l mu 2 1 0.75681963413926 l mu 2 2 1.69237471520861 l mu 2 3 3.03695374612209 l mu 2 4 4.78741299145580 l mu 3 0 0.66536067857416 l mu 3 1 1.54162705020878 l mu 3 2 2.76641073888879 l mu 3 3 4.37504104682869 l mu 3 4 6.37589067231046 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5