*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 log.deri.MaxE 2.30000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-16993.5600243838308 (Hartree) NormRD=269739.0830514742993 SCF= 2 Eeigen=-14354.6380680271213 (Hartree) NormRD=282669.5572430855245 SCF= 3 Eeigen=-13896.2380524178425 (Hartree) NormRD=260921.3953039286716 SCF= 4 Eeigen=-13903.0172256428032 (Hartree) NormRD=253930.8872454925149 SCF= 5 Eeigen=-14258.5902024465486 (Hartree) NormRD=119496.3614631914534 SCF= 6 Eeigen=-13718.0204200117550 (Hartree) NormRD=53516.6658904088690 SCF= 7 Eeigen=-13303.9315758532939 (Hartree) NormRD=25575.4286739695563 SCF= 8 Eeigen=-13061.0402519607251 (Hartree) NormRD=12079.3862499073693 SCF= 9 Eeigen=-12943.1520379253452 (Hartree) NormRD=5713.2815550549603 SCF= 10 Eeigen=-12892.9163047564834 (Hartree) NormRD=2707.5355040377531 SCF= 11 Eeigen=-12875.0598598317265 (Hartree) NormRD=1286.1799360521766 SCF= 12 Eeigen=-12870.6256884861796 (Hartree) NormRD=612.6391803978153 SCF= 13 Eeigen=-12870.8025148626821 (Hartree) NormRD=292.6303820173966 SCF= 14 Eeigen=-12872.0909532343412 (Hartree) NormRD=140.1649893351477 SCF= 15 Eeigen=-12873.3418628333911 (Hartree) NormRD= 67.3069618276542 SCF= 16 Eeigen=-12874.2867860754741 (Hartree) NormRD= 32.3969908147928 SCF= 17 Eeigen=-12874.9326612472178 (Hartree) NormRD= 15.6250280255656 SCF= 18 Eeigen=-12875.3480131766100 (Hartree) NormRD= 7.5493956560438 SCF= 19 Eeigen=-12875.6043126277018 (Hartree) NormRD= 3.6535510101659 SCF= 20 Eeigen=-12875.7555870373235 (Hartree) NormRD= 1.7702850347377 SCF= 21 Eeigen=-12875.8400100989256 (Hartree) NormRD= 0.8587333306399 SCF= 22 Eeigen=-12875.8846676645153 (Hartree) NormRD= 0.4169521278038 SCF= 23 Eeigen=-12875.9056313861311 (Hartree) NormRD= 0.2026093796707 SCF= 24 Eeigen=-12875.9134017654051 (Hartree) NormRD= 0.0985196359988 SCF= 25 Eeigen=-12875.9142268506275 (Hartree) NormRD= 0.0479322661694 SCF= 26 Eeigen=-12875.9120479714929 (Hartree) NormRD= 0.0233308917006 SCF= 27 Eeigen=-12875.9083823974670 (Hartree) NormRD= 0.0113602369486 SCF= 28 Eeigen=-12875.9044792842597 (Hartree) NormRD= 0.0055333230253 SCF= 29 Eeigen=-12875.9008721828541 (Hartree) NormRD= 0.0026958201526 SCF= 30 Eeigen=-12875.8977959872173 (Hartree) NormRD= 0.0013136507697 SCF= 31 Eeigen=-12875.8952868098258 (Hartree) NormRD= 0.0006402274700 SCF= 32 Eeigen=-12875.8933018534644 (Hartree) NormRD= 0.0003120601101 SCF= 33 Eeigen=-12875.8917663650172 (Hartree) NormRD= 0.0001521172704 SCF= 34 Eeigen=-12875.8905987289327 (Hartree) NormRD= 0.0000741556109 SCF= 35 Eeigen=-12875.8897227619109 (Hartree) NormRD= 0.0000361514323 SCF= 36 Eeigen=-12875.8890727971229 (Hartree) NormRD= 0.0000176244413 SCF= 37 Eeigen=-12875.8885949120358 (Hartree) NormRD= 0.0000085922571 SCF= 38 Eeigen=-12875.8882462538768 (Hartree) NormRD= 0.0000041888624 SCF= 39 Eeigen=-12875.8879935622190 (Hartree) NormRD= 0.0000020421031 SCF= 40 Eeigen=-12875.8878114798481 (Hartree) NormRD= 0.0000009955169 SCF= 41 Eeigen=-12875.8876809450740 (Hartree) NormRD= 0.0000004852956 SCF= 42 Eeigen=-12875.8875877905557 (Hartree) NormRD= 0.0000002365640 SCF= 43 Eeigen=-12875.8875215846456 (Hartree) NormRD= 0.0000001153119 SCF= 44 Eeigen=-12875.8874747075279 (Hartree) NormRD= 0.0000000562058 SCF= 45 Eeigen=-12875.8874416303515 (Hartree) NormRD= 0.0000000273949 SCF= 46 Eeigen=-12875.8874183651533 (Hartree) NormRD= 0.0000000133518 SCF= 47 Eeigen=-12875.8874020504627 (Hartree) NormRD= 0.0000000065071 SCF= 48 Eeigen=-12875.8873906421868 (Hartree) NormRD= 0.0000000031712 SCF= 49 Eeigen=-12875.8873826864547 (Hartree) NormRD= 0.0000000015453 SCF= 50 Eeigen=-12875.8873771528779 (Hartree) NormRD= 0.0000000007530 SCF= 51 Eeigen=-12875.8873733137789 (Hartree) NormRD= 0.0000000003669 SCF= 52 Eeigen=-12875.8873713130615 (Hartree) NormRD= 0.0000000002190 SCF= 53 Eeigen=-12875.8873707500643 (Hartree) NormRD= 0.0000000001840 SCF= 54 Eeigen=-12875.8873706373979 (Hartree) NormRD= 0.0000000001773 SCF= 55 Eeigen=-12875.8873706171016 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12875.8873706109225 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12875.8873706049435 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12875.8873705988826 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12875.8873705927763 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12875.8873705867245 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12875.8873705806636 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12875.8873705747665 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12875.8873705687001 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12875.8873705626011 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12875.8873705565784 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3204.6466552921493 n= 2 l= 0 -574.0011787736355 n= 2 l= 1 -496.4856918255722 n= 3 l= 0 -137.7909708724338 n= 3 l= 1 -115.5051498305618 n= 3 l= 2 -91.2200534541078 n= 4 l= 0 -31.1071045043413 n= 4 l= 1 -23.7605019405003 n= 4 l= 2 -14.7929589293182 n= 4 l= 3 -4.8389816158098 n= 5 l= 0 -5.2253440932995 n= 5 l= 1 -3.1659381485451 n= 5 l= 2 -0.7822901649975 n= 6 l= 0 -0.4388233608250 n= 6 l= 1 -0.1323790932813 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12875.8873705565784 Ekin = 23491.3603439222825 EHart = 8059.7930896121397 Exc = -376.2933736655664 Eec = -51987.2224948696021 Etot = Ekin + EHart + Exc + Eec Etot = -20812.3624350007449 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.43749327652194 l mu 0 1 0.03235595577553 l mu 0 2 0.36618078728638 l mu 0 3 0.86419494443268 l mu 0 4 1.48533126150638 l mu 1 0 -3.16242692256737 l mu 1 1 -0.13707192591432 l mu 1 2 0.13487753501515 l mu 1 3 0.51114348094872 l mu 1 4 1.05124151939101 l mu 2 0 -0.77877758635653 l mu 2 1 0.09174268020447 l mu 2 2 0.36272092212800 l mu 2 3 0.80079403892424 l mu 2 4 1.39474336487263 l mu 3 0 0.21190987661684 l mu 3 1 0.49213662450134 l mu 3 2 0.86061397143144 l mu 3 3 1.34364938875213 l mu 3 4 1.96600328823657 l mu 4 0 0.35012775055509 l mu 4 1 0.74144353147545 l mu 4 2 1.24920080064822 l mu 4 3 1.87466301635632 l mu 4 4 2.62346335785842 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5