*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 6.00000 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=-12453.2270841515219 (Hartree) NormRD=172739.8908857879578 SCF= 2 Eeigen=-10823.8778630619745 (Hartree) NormRD=161975.4121684934071 SCF= 3 Eeigen=-10819.7166327601553 (Hartree) NormRD=156481.9513119581097 SCF= 4 Eeigen=-11063.5443469229267 (Hartree) NormRD=52429.2910764795815 SCF= 5 Eeigen=-10153.9456941153348 (Hartree) NormRD=16727.4352991214910 SCF= 6 Eeigen=-9942.4151183159502 (Hartree) NormRD=5656.8881480724440 SCF= 7 Eeigen=-9893.6187680797520 (Hartree) NormRD=1924.2098370973440 SCF= 8 Eeigen=-9887.3252308977462 (Hartree) NormRD=660.3369983369728 SCF= 9 Eeigen=-9886.4059547476008 (Hartree) NormRD=228.6580151761543 SCF= 10 Eeigen=-9886.6858212175302 (Hartree) NormRD= 79.7433682703788 SCF= 11 Eeigen=-9886.8641745231398 (Hartree) NormRD= 27.9625542273695 SCF= 12 Eeigen=-9886.7595567248409 (Hartree) NormRD= 9.8464035969085 SCF= 13 Eeigen=-9886.5146938395465 (Hartree) NormRD= 3.4789096593772 SCF= 14 Eeigen=-9886.2552726627255 (Hartree) NormRD= 1.2321400214815 SCF= 15 Eeigen=-9886.0350344197850 (Hartree) NormRD= 0.4372397152983 SCF= 16 Eeigen=-9885.8686447564924 (Hartree) NormRD= 0.1553888690572 SCF= 17 Eeigen=-9885.7509666394999 (Hartree) NormRD= 0.0552848596933 SCF= 18 Eeigen=-9885.6710290593328 (Hartree) NormRD= 0.0196856513196 SCF= 19 Eeigen=-9885.6183683772724 (Hartree) NormRD= 0.0070138686186 SCF= 20 Eeigen=-9885.5843760443313 (Hartree) NormRD= 0.0025000916490 SCF= 21 Eeigen=-9885.5627634928460 (Hartree) NormRD= 0.0008914296467 SCF= 22 Eeigen=-9885.5491932900568 (Hartree) NormRD= 0.0003179132206 SCF= 23 Eeigen=-9885.5407392595607 (Hartree) NormRD= 0.0001134043529 SCF= 24 Eeigen=-9885.5361140260120 (Hartree) NormRD= 0.0000404570290 SCF= 25 Eeigen=-9885.5327866749558 (Hartree) NormRD= 0.0000144308612 SCF= 26 Eeigen=-9885.5308382373914 (Hartree) NormRD= 0.0000051476712 SCF= 27 Eeigen=-9885.5296409154998 (Hartree) NormRD= 0.0000018361632 SCF= 28 Eeigen=-9885.5289169887874 (Hartree) NormRD= 0.0000006549285 SCF= 29 Eeigen=-9885.5284788856734 (Hartree) NormRD= 0.0000002335884 SCF= 30 Eeigen=-9885.5282175141474 (Hartree) NormRD= 0.0000000833072 SCF= 31 Eeigen=-9885.5280557998558 (Hartree) NormRD= 0.0000000297079 SCF= 32 Eeigen=-9885.5279601957809 (Hartree) NormRD= 0.0000000105934 SCF= 33 Eeigen=-9885.5279026681401 (Hartree) NormRD= 0.0000000037772 SCF= 34 Eeigen=-9885.5278682584758 (Hartree) NormRD= 0.0000000013467 SCF= 35 Eeigen=-9885.5278476734238 (Hartree) NormRD= 0.0000000004801 SCF= 36 Eeigen=-9885.5278353769299 (Hartree) NormRD= 0.0000000001711 SCF= 37 Eeigen=-9885.5278318539313 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-9885.5278313679792 (Hartree) NormRD= 0.0000000001041 SCF= 39 Eeigen=-9885.5278313156650 (Hartree) NormRD= 0.0000000001033 SCF= 40 Eeigen=-9885.5278313014023 (Hartree) NormRD= 0.0000000001031 SCF= 41 Eeigen=-9885.5278312871760 (Hartree) NormRD= 0.0000000001029 SCF= 42 Eeigen=-9885.5278312729570 (Hartree) NormRD= 0.0000000001027 SCF= 43 Eeigen=-9885.5278312587980 (Hartree) NormRD= 0.0000000001025 SCF= 44 Eeigen=-9885.5278312445953 (Hartree) NormRD= 0.0000000001023 SCF= 45 Eeigen=-9885.5278312304035 (Hartree) NormRD= 0.0000000001021 SCF= 46 Eeigen=-9885.5278312161900 (Hartree) NormRD= 0.0000000001019 SCF= 47 Eeigen=-9885.5278312020819 (Hartree) NormRD= 0.0000000001017 SCF= 48 Eeigen=-9885.5278311879774 (Hartree) NormRD= 0.0000000001015 SCF= 49 Eeigen=-9885.5278311738184 (Hartree) NormRD= 0.0000000001012 SCF= 50 Eeigen=-9885.5278311597613 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2535.3268734790790 n= 2 l= 0 -438.0704413530368 n= 2 l= 1 -385.1824158118854 n= 3 l= 0 -100.8232716261059 n= 3 l= 1 -85.1486170306234 n= 3 l= 2 -66.1750299218198 n= 4 l= 0 -20.6919130244741 n= 4 l= 1 -15.5280580395725 n= 4 l= 2 -8.7160074052287 n= 4 l= 3 -1.1368841118333 n= 5 l= 0 -2.8249304279240 n= 5 l= 1 -1.5442181602108 n= 5 l= 2 -0.1218073130458 n= 6 l= 0 -0.1595684982165 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9885.5278311597613 Ekin = 17763.6389021929244 EHart = 6324.4699048033517 Exc = -314.2060279198209 Eec = -39881.0324345859990 Etot = Ekin + EHart + Exc + Eec Etot = -16107.1296555095432 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.82349299410498 l mu 0 1 -0.16745155962361 l mu 0 2 0.48202353194929 l mu 0 3 1.49525170502528 l mu 0 4 2.85703284696523 l mu 1 0 -1.54232718382382 l mu 1 1 0.04899974344533 l mu 1 2 0.72918542076748 l mu 1 3 1.79225615172056 l mu 1 4 3.18336907999096 l mu 2 0 -0.12045215409627 l mu 2 1 0.40519255084332 l mu 2 2 1.23567708171946 l mu 2 3 2.42153455415463 l mu 2 4 3.94022117501049 l mu 3 0 -1.11169599858524 l mu 3 1 0.47588433377119 l mu 3 2 1.18456843971815 l mu 3 3 2.25957160343767 l mu 3 4 3.72489230382661 l mu 4 0 0.78607619556509 l mu 4 1 1.65964325400807 l mu 4 2 2.78823980377300 l mu 4 3 4.20348205637679 l mu 4 4 5.92684127415986 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5