*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13535.7303149464969 (Hartree) NormRD=193284.6854034584248 SCF= 2 Eeigen=-11659.2610819451802 (Hartree) NormRD=190279.8122201501974 SCF= 3 Eeigen=-11521.8857955550957 (Hartree) NormRD=158814.8984862680954 SCF= 4 Eeigen=-11213.1671413617187 (Hartree) NormRD=54303.8114863209848 SCF= 5 Eeigen=-10779.3917872983857 (Hartree) NormRD=17947.3975296308345 SCF= 6 Eeigen=-10632.8406209415934 (Hartree) NormRD=6030.8552131348442 SCF= 7 Eeigen=-10584.4353413047247 (Hartree) NormRD=2046.3899388374568 SCF= 8 Eeigen=-10576.1589136348284 (Hartree) NormRD=701.1946063649068 SCF= 9 Eeigen=-10577.9546158904923 (Hartree) NormRD=242.4928846408686 SCF= 10 Eeigen=-10580.4771755565707 (Hartree) NormRD= 84.5067949899092 SCF= 11 Eeigen=-10581.8316566860631 (Hartree) NormRD= 29.6283722397661 SCF= 12 Eeigen=-10582.2480320780287 (Hartree) NormRD= 10.4363660398041 SCF= 13 Eeigen=-10582.2353004174856 (Hartree) NormRD= 3.6889893433077 SCF= 14 Eeigen=-10582.0855656385083 (Hartree) NormRD= 1.3074544093645 SCF= 15 Eeigen=-10581.9221483738711 (Hartree) NormRD= 0.4643217543164 SCF= 16 Eeigen=-10581.7866709311238 (Hartree) NormRD= 0.1651423086694 SCF= 17 Eeigen=-10581.6864688831265 (Hartree) NormRD= 0.0587989712835 SCF= 18 Eeigen=-10581.6167807204565 (Hartree) NormRD= 0.0209517225587 SCF= 19 Eeigen=-10581.5702530294147 (Hartree) NormRD= 0.0074697619244 SCF= 20 Eeigen=-10581.5398593272021 (Hartree) NormRD= 0.0026641239222 SCF= 21 Eeigen=-10581.5205096135142 (Hartree) NormRD= 0.0009503999264 SCF= 22 Eeigen=-10581.5083194901254 (Hartree) NormRD= 0.0003390934755 SCF= 23 Eeigen=-10581.5007286330983 (Hartree) NormRD= 0.0001209936436 SCF= 24 Eeigen=-10581.4960423805223 (Hartree) NormRD= 0.0000431730798 SCF= 25 Eeigen=-10581.4931697066731 (Hartree) NormRD= 0.0000154047473 SCF= 26 Eeigen=-10581.4914189539904 (Hartree) NormRD= 0.0000054963670 SCF= 27 Eeigen=-10581.4903571239120 (Hartree) NormRD= 0.0000019609595 SCF= 28 Eeigen=-10581.4897157666219 (Hartree) NormRD= 0.0000006995650 SCF= 29 Eeigen=-10581.4893297431317 (Hartree) NormRD= 0.0000002495566 SCF= 30 Eeigen=-10581.4891973177018 (Hartree) NormRD= 0.0000000890402 SCF= 31 Eeigen=-10581.4889578048205 (Hartree) NormRD= 0.0000000317334 SCF= 32 Eeigen=-10581.4888814815858 (Hartree) NormRD= 0.0000000113192 SCF= 33 Eeigen=-10581.4888294280518 (Hartree) NormRD= 0.0000000040362 SCF= 34 Eeigen=-10581.4887992974618 (Hartree) NormRD= 0.0000000014391 SCF= 35 Eeigen=-10581.4887813838686 (Hartree) NormRD= 0.0000000005131 SCF= 36 Eeigen=-10581.4887707962935 (Hartree) NormRD= 0.0000000001829 SCF= 37 Eeigen=-10581.4887675863065 (Hartree) NormRD= 0.0000000001151 SCF= 38 Eeigen=-10581.4887671226115 (Hartree) NormRD= 0.0000000001066 SCF= 39 Eeigen=-10581.4887670712869 (Hartree) NormRD= 0.0000000001056 SCF= 40 Eeigen=-10581.4887670594635 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-10581.4887670476510 (Hartree) NormRD= 0.0000000001052 SCF= 42 Eeigen=-10581.4887670358548 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-10581.4887670240805 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-10581.4887670122989 (Hartree) NormRD= 0.0000000001046 SCF= 45 Eeigen=-10581.4887670005628 (Hartree) NormRD= 0.0000000001044 SCF= 46 Eeigen=-10581.4887669888121 (Hartree) NormRD= 0.0000000001042 SCF= 47 Eeigen=-10581.4887669770105 (Hartree) NormRD= 0.0000000001039 SCF= 48 Eeigen=-10581.4887669652726 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-10581.4887669535710 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-10581.4887669418931 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2693.3377520567019 n= 2 l= 0 -469.6524452608945 n= 2 l= 1 -411.4166605048028 n= 3 l= 0 -109.2664094039004 n= 3 l= 1 -92.1458293421517 n= 3 l= 2 -71.9497156009083 n= 4 l= 0 -22.9815995950413 n= 4 l= 1 -17.3398729375507 n= 4 l= 2 -10.0287637382868 n= 4 l= 3 -1.8685341861824 n= 5 l= 0 -3.3212876966063 n= 5 l= 1 -1.8699534917730 n= 5 l= 2 -0.2261641983530 n= 6 l= 0 -0.2173120346567 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10581.4887669418931 Ekin = 19086.8838556858900 EHart = 6738.3680371021883 Exc = -329.2681504206740 Eec = -42708.0129999586788 Etot = Ekin + EHart + Exc + Eec Etot = -17212.0292575912754 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.31999630813102 l mu 0 1 -0.23217277772732 l mu 0 2 0.24271083456779 l mu 0 3 0.91817485721668 l mu 0 4 1.85910342161612 l mu 1 0 -1.86656083771316 l mu 1 1 -0.01854965685815 l mu 1 2 0.42873675965029 l mu 1 3 1.15315152669163 l mu 1 4 2.13127491871863 l mu 2 0 -0.22464188413145 l mu 2 1 0.24546958372667 l mu 2 2 0.80750851324981 l mu 2 3 1.63369919089623 l mu 2 4 2.70777035876617 l mu 3 0 -1.83918751679726 l mu 3 1 0.35902148696400 l mu 3 2 0.86284819567076 l mu 3 3 1.60902783059298 l mu 3 4 2.62871570966173 l mu 4 0 0.58656315991235 l mu 4 1 1.23278112567539 l mu 4 2 2.06475722206802 l mu 4 3 3.09308540079048 l mu 4 4 4.33365217885170 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5