*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.398 grid.num 14000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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=-28082.7611478083199 (Hartree) NormRD=605433.3839814959792 SCF= 2 Eeigen=-22441.2211740981475 (Hartree) NormRD=596676.0655775275081 SCF= 3 Eeigen=-20518.2756348261646 (Hartree) NormRD=476777.1188061558059 SCF= 4 Eeigen=-20275.9600262187269 (Hartree) NormRD=223030.3276706094621 SCF= 5 Eeigen=-19869.0301416472430 (Hartree) NormRD=104622.9751987400086 SCF= 6 Eeigen=-19691.9390198984474 (Hartree) NormRD=49309.2308358719674 SCF= 7 Eeigen=-19584.3341353032374 (Hartree) NormRD=23335.2052568244362 SCF= 8 Eeigen=-19530.5036586844435 (Hartree) NormRD=11083.8428370838956 SCF= 9 Eeigen=-19511.4814090998880 (Hartree) NormRD=5282.0593502202028 SCF= 10 Eeigen=-19510.7834376266801 (Hartree) NormRD=2524.8966431814283 SCF= 11 Eeigen=-19516.9509720988135 (Hartree) NormRD=1210.3913385919218 SCF= 12 Eeigen=-19523.7344347262260 (Hartree) NormRD=581.7744542811545 SCF= 13 Eeigen=-19528.8581117595313 (Hartree) NormRD=280.2823572223733 SCF= 14 Eeigen=-19532.1663796823341 (Hartree) NormRD=135.3025342991507 SCF= 15 Eeigen=-19534.1585145231838 (Hartree) NormRD= 65.4237251270280 SCF= 16 Eeigen=-19535.3240992744977 (Hartree) NormRD= 31.6788923616470 SCF= 17 Eeigen=-19535.9984606740072 (Hartree) NormRD= 15.3577611300170 SCF= 18 Eeigen=-19536.3859315038317 (Hartree) NormRD= 7.4523935329366 SCF= 19 Eeigen=-19536.6074305059810 (Hartree) NormRD= 3.6192904078773 SCF= 20 Eeigen=-19536.7334302986201 (Hartree) NormRD= 1.7589320824150 SCF= 21 Eeigen=-19536.8036996750197 (Hartree) NormRD= 0.8553270729862 SCF= 22 Eeigen=-19536.8413930056049 (Hartree) NormRD= 0.4161316433561 SCF= 23 Eeigen=-19536.8610115009542 (Hartree) NormRD= 0.2025403267272 SCF= 24 Eeigen=-19536.8703589237302 (Hartree) NormRD= 0.0986153675383 SCF= 25 Eeigen=-19536.8740737363369 (Hartree) NormRD= 0.0480290544774 SCF= 26 Eeigen=-19536.8748623119536 (Hartree) NormRD= 0.0234509532276 SCF= 27 Eeigen=-19536.8741742223610 (Hartree) NormRD= 0.0114263633212 SCF= 28 Eeigen=-19536.8729029490023 (Hartree) NormRD= 0.0055682906594 SCF= 29 Eeigen=-19536.8714942948536 (Hartree) NormRD= 0.0027138582600 SCF= 30 Eeigen=-19536.8701672667557 (Hartree) NormRD= 0.0013227898484 SCF= 31 Eeigen=-19536.8690160544684 (Hartree) NormRD= 0.0006447951334 SCF= 32 Eeigen=-19536.8680645671884 (Hartree) NormRD= 0.0003143186578 SCF= 33 Eeigen=-19536.8673035956599 (Hartree) NormRD= 0.0001532243338 SCF= 34 Eeigen=-19536.8667077834871 (Hartree) NormRD= 0.0000746942842 SCF= 35 Eeigen=-19536.8662514934076 (Hartree) NormRD= 0.0000364118777 SCF= 36 Eeigen=-19536.8659066909167 (Hartree) NormRD= 0.0000177496473 SCF= 37 Eeigen=-19536.8656491027941 (Hartree) NormRD= 0.0000086521300 SCF= 38 Eeigen=-19536.8654585254844 (Hartree) NormRD= 0.0000042173483 SCF= 39 Eeigen=-19536.8653186895390 (Hartree) NormRD= 0.0000020555881 SCF= 40 Eeigen=-19536.8652168194058 (Hartree) NormRD= 0.0000010018679 SCF= 41 Eeigen=-19536.8651430754944 (Hartree) NormRD= 0.0000004882709 SCF= 42 Eeigen=-19536.8650899924578 (Hartree) NormRD= 0.0000002379500 SCF= 43 Eeigen=-19536.8650519755247 (Hartree) NormRD= 0.0000001159535 SCF= 44 Eeigen=-19536.8650248754748 (Hartree) NormRD= 0.0000000565008 SCF= 45 Eeigen=-19536.8650056403239 (Hartree) NormRD= 0.0000000275294 SCF= 46 Eeigen=-19536.8649920419230 (Hartree) NormRD= 0.0000000134126 SCF= 47 Eeigen=-19536.8649824655695 (Hartree) NormRD= 0.0000000065343 SCF= 48 Eeigen=-19536.8649757455642 (Hartree) NormRD= 0.0000000031831 SCF= 49 Eeigen=-19536.8649710466598 (Hartree) NormRD= 0.0000000015505 SCF= 50 Eeigen=-19536.8649677719513 (Hartree) NormRD= 0.0000000007552 SCF= 51 Eeigen=-19536.8649654977999 (Hartree) NormRD= 0.0000000003678 SCF= 52 Eeigen=-19536.8649643088174 (Hartree) NormRD= 0.0000000002191 SCF= 53 Eeigen=-19536.8649639739378 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-19536.8649639068863 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-19536.8649638948009 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-19536.8649638910028 (Hartree) NormRD= 0.0000000001756 SCF= 57 Eeigen=-19536.8649638876268 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-19536.8649638837051 (Hartree) NormRD= 0.0000000001749 SCF= 59 Eeigen=-19536.8649638804491 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-19536.8649638769166 (Hartree) NormRD= 0.0000000001742 SCF= 61 Eeigen=-19536.8649638732786 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-19536.8649638697316 (Hartree) NormRD= 0.0000000001735 SCF= 63 Eeigen=-19536.8649638661627 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-19536.8649638626448 (Hartree) NormRD= 0.0000000001728 SCF= 65 Eeigen=-19536.8649638590359 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4614.0123984532238 n= 2 l= 0 -878.7541980052640 n= 2 l= 1 -735.4035145694857 n= 3 l= 0 -225.3126171928451 n= 3 l= 1 -185.4864161850421 n= 3 l= 2 -148.7149695588508 n= 4 l= 0 -58.8128238042335 n= 4 l= 1 -45.6390498948497 n= 4 l= 2 -31.7361582125186 n= 4 l= 3 -17.2444466453910 n= 5 l= 0 -13.3576829282222 n= 5 l= 1 -9.1215069426164 n= 5 l= 2 -4.4686723064584 n= 5 l= 3 -0.2475044941183 n= 6 l= 0 -1.9795299020325 n= 6 l= 1 -0.9596765706897 n= 6 l= 2 -0.0753019735778 n= 7 l= 0 -0.1586955325688 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19536.8649638590359 Ekin = 36372.0461748506568 EHart = 11555.4220620753003 Exc = -495.0826019634488 Eec = -78362.1838665853720 Etot = Ekin + EHart + Exc + Eec Etot = -30929.7982316228627 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.97846984238626 l mu 0 1 -0.16224117535548 l mu 0 2 0.13471115819539 l mu 0 3 0.55179572199277 l mu 0 4 1.13576475521491 l mu 1 0 -0.95812693151800 l mu 1 1 -0.02075336557617 l mu 1 2 0.27061778403814 l mu 1 3 0.73333712793194 l mu 1 4 1.35737820137730 l mu 2 0 -0.07444777914158 l mu 2 1 0.16082587628585 l mu 2 2 0.52229747604845 l mu 2 3 1.04297692268034 l mu 2 4 1.71190402302743 l mu 3 0 -0.24238709389782 l mu 3 1 0.19287542663173 l mu 3 2 0.50103157451447 l mu 3 3 0.94946989695566 l mu 3 4 1.54271158648164 l mu 4 0 0.32842375476043 l mu 4 1 0.70533444901286 l mu 4 2 1.19264600832129 l mu 4 3 1.79293151178075 l mu 4 4 2.51966369657538 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5