*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-3738.7751581926500 (Hartree) NormRD=16560.2787749603522 SCF= 2 Eeigen=-3157.1362436495801 (Hartree) NormRD=15648.3111372769745 SCF= 3 Eeigen=-3124.8757406489422 (Hartree) NormRD=15350.9317587248534 SCF= 4 Eeigen=-3147.7224189999147 (Hartree) NormRD=5220.3591886046934 SCF= 5 Eeigen=-2873.8282779292708 (Hartree) NormRD=1598.0241773379107 SCF= 6 Eeigen=-2793.8797893953824 (Hartree) NormRD=552.2582865413643 SCF= 7 Eeigen=-2745.9668848612018 (Hartree) NormRD=190.3910726009807 SCF= 8 Eeigen=-2731.8621955260592 (Hartree) NormRD= 65.5978616435503 SCF= 9 Eeigen=-2726.9137330335930 (Hartree) NormRD= 22.6560372275996 SCF= 10 Eeigen=-2724.2446936398760 (Hartree) NormRD= 7.8603353948595 SCF= 11 Eeigen=-2722.6060814365428 (Hartree) NormRD= 2.7382745508755 SCF= 12 Eeigen=-2721.6032881101582 (Hartree) NormRD= 0.9571166415626 SCF= 13 Eeigen=-2720.9955852869625 (Hartree) NormRD= 0.3355348222233 SCF= 14 Eeigen=-2720.6308707364096 (Hartree) NormRD= 0.1178867684906 SCF= 15 Eeigen=-2720.4140741215820 (Hartree) NormRD= 0.0415005525516 SCF= 16 Eeigen=-2720.2857684007154 (Hartree) NormRD= 0.0146350059698 SCF= 17 Eeigen=-2720.2098250711260 (Hartree) NormRD= 0.0051681461206 SCF= 18 Eeigen=-2720.1654515228624 (Hartree) NormRD= 0.0018272723153 SCF= 19 Eeigen=-2720.1394215556184 (Hartree) NormRD= 0.0006467223200 SCF= 20 Eeigen=-2720.1241145486106 (Hartree) NormRD= 0.0002290908237 SCF= 21 Eeigen=-2720.1152166390602 (Hartree) NormRD= 0.0000812104816 SCF= 22 Eeigen=-2720.1100091248818 (Hartree) NormRD= 0.0000288055586 SCF= 23 Eeigen=-2720.1069694525768 (Hartree) NormRD= 0.0000102224094 SCF= 24 Eeigen=-2720.1051965181255 (Hartree) NormRD= 0.0000036291420 SCF= 25 Eeigen=-2720.1041626828373 (Hartree) NormRD= 0.0000012888216 SCF= 26 Eeigen=-2720.1035606696996 (Hartree) NormRD= 0.0000004578153 SCF= 27 Eeigen=-2720.1032104525120 (Hartree) NormRD= 0.0000001626670 SCF= 28 Eeigen=-2720.1030820014821 (Hartree) NormRD= 0.0000000578197 SCF= 29 Eeigen=-2720.1028789224279 (Hartree) NormRD= 0.0000000205312 SCF= 30 Eeigen=-2720.1028228458777 (Hartree) NormRD= 0.0000000072991 SCF= 31 Eeigen=-2720.1027810876244 (Hartree) NormRD= 0.0000000025939 SCF= 32 Eeigen=-2720.1027587328390 (Hartree) NormRD= 0.0000000009220 SCF= 33 Eeigen=-2720.1027452579569 (Hartree) NormRD= 0.0000000003277 SCF= 34 Eeigen=-2720.1027381735366 (Hartree) NormRD= 0.0000000001291 SCF= 35 Eeigen=-2720.1027367606316 (Hartree) NormRD= 0.0000000000995 SCF= 36 Eeigen=-2720.1027366018020 (Hartree) NormRD= 0.0000000000964 SCF= 37 Eeigen=-2720.1027365862606 (Hartree) NormRD= 0.0000000000961 SCF= 38 Eeigen=-2720.1027365762534 (Hartree) NormRD= 0.0000000000959 SCF= 39 Eeigen=-2720.1027365662708 (Hartree) NormRD= 0.0000000000957 SCF= 40 Eeigen=-2720.1027365563036 (Hartree) NormRD= 0.0000000000955 SCF= 41 Eeigen=-2720.1027365463433 (Hartree) NormRD= 0.0000000000953 SCF= 42 Eeigen=-2720.1027365363861 (Hartree) NormRD= 0.0000000000951 SCF= 43 Eeigen=-2720.1027365264499 (Hartree) NormRD= 0.0000000000949 SCF= 44 Eeigen=-2720.1027365165214 (Hartree) NormRD= 0.0000000000948 SCF= 45 Eeigen=-2720.1027365066043 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.4496744067740 n= 2 l= 0 -115.7311770114365 n= 2 l= 1 -103.7957355832337 n= 3 l= 0 -20.3462891446374 n= 3 l= 1 -16.4499289498475 n= 3 l= 2 -10.0244828121205 n= 4 l= 0 -2.7935454389809 n= 4 l= 1 -1.7087201665159 n= 4 l= 2 -0.1904216568705 n= 5 l= 0 -0.1572765860664 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2720.1027365066043 Ekin = 4684.5688523761783 EHart = 1849.9119897150613 Exc = -129.0675056792142 Eec = -10933.3843347665024 Etot = Ekin + EHart + Exc + Eec Etot = -4527.9709983544772 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.79164426566319 l mu 0 1 -0.16122355164183 l mu 0 2 0.18449221821392 l mu 0 3 0.68870985646163 l mu 0 4 1.39946566601820 l mu 1 0 -1.70565800637823 l mu 1 1 -0.01245046589254 l mu 1 2 0.31292257723058 l mu 1 3 0.85031204050530 l mu 1 4 1.58988328066705 l mu 2 0 -0.18828444337723 l mu 2 1 0.17527859767887 l mu 2 2 0.57632634696706 l mu 2 3 1.17211223830548 l mu 2 4 1.95344012422849 l mu 3 0 0.28524656333022 l mu 3 1 0.66340849882073 l mu 3 2 1.14893525636288 l mu 3 3 1.75475111602306 l mu 3 4 2.52204011142397 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5