*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 77 max.ocupied.N 6 total.electron 77.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -4.30000 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 8.00000 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=-14087.9919788768184 (Hartree) NormRD=198214.5555230544996 SCF= 2 Eeigen=-12036.5939973952754 (Hartree) NormRD=200048.6356944125146 SCF= 3 Eeigen=-11868.5988647177383 (Hartree) NormRD=189651.0759795763879 SCF= 4 Eeigen=-11880.9499371180882 (Hartree) NormRD=182124.7144960337318 SCF= 5 Eeigen=-12154.0867304352214 (Hartree) NormRD=85762.5636353428999 SCF= 6 Eeigen=-11765.3360900608004 (Hartree) NormRD=37557.5654167125758 SCF= 7 Eeigen=-11272.7374105836225 (Hartree) NormRD=18050.4888493075014 SCF= 8 Eeigen=-11041.5808462597470 (Hartree) NormRD=8483.8078153362803 SCF= 9 Eeigen=-10935.0875061145380 (Hartree) NormRD=3992.8664434430934 SCF= 10 Eeigen=-10894.1102271679119 (Hartree) NormRD=1883.5122028271171 SCF= 11 Eeigen=-10882.3284596322301 (Hartree) NormRD=891.1429427292097 SCF= 12 Eeigen=-10881.2775074122601 (Hartree) NormRD=423.0553695902536 SCF= 13 Eeigen=-10883.2204161613608 (Hartree) NormRD=201.5278206098266 SCF= 14 Eeigen=-10885.3986609021358 (Hartree) NormRD= 96.3095281523377 SCF= 15 Eeigen=-10887.0351346382231 (Hartree) NormRD= 46.1602166058074 SCF= 16 Eeigen=-10888.0700415905940 (Hartree) NormRD= 22.1812243420944 SCF= 17 Eeigen=-10888.6523851212387 (Hartree) NormRD= 10.6821466082422 SCF= 18 Eeigen=-10888.9442456933575 (Hartree) NormRD= 5.1546148159435 SCF= 19 Eeigen=-10889.0676320118309 (Hartree) NormRD= 2.4913171810859 SCF= 20 Eeigen=-10889.1001998885713 (Hartree) NormRD= 1.2057874321132 SCF= 21 Eeigen=-10889.0884022220871 (Hartree) NormRD= 0.5842957886425 SCF= 22 Eeigen=-10889.0579748606797 (Hartree) NormRD= 0.2834227894349 SCF= 23 Eeigen=-10889.0226339735073 (Hartree) NormRD= 0.1375964065252 SCF= 24 Eeigen=-10888.9891015652138 (Hartree) NormRD= 0.0668481805644 SCF= 25 Eeigen=-10888.9600625069143 (Hartree) NormRD= 0.0324960570619 SCF= 26 Eeigen=-10888.9362268951900 (Hartree) NormRD= 0.0158046967350 SCF= 27 Eeigen=-10888.9173363358295 (Hartree) NormRD= 0.0076898603973 SCF= 28 Eeigen=-10888.9027284660351 (Hartree) NormRD= 0.0037427904827 SCF= 29 Eeigen=-10888.8916361422544 (Hartree) NormRD= 0.0018221755608 SCF= 30 Eeigen=-10888.8833301846134 (Hartree) NormRD= 0.0008873186738 SCF= 31 Eeigen=-10888.8771789881885 (Hartree) NormRD= 0.0004321598244 SCF= 32 Eeigen=-10888.8726640948862 (Hartree) NormRD= 0.0002105078326 SCF= 33 Eeigen=-10888.8693745677811 (Hartree) NormRD= 0.0001025504576 SCF= 34 Eeigen=-10888.8669925972372 (Hartree) NormRD= 0.0000499621381 SCF= 35 Eeigen=-10888.8652768231186 (Hartree) NormRD= 0.0000243427148 SCF= 36 Eeigen=-10888.8640464826676 (Hartree) NormRD= 0.0000118607917 SCF= 37 Eeigen=-10888.8631676835084 (Hartree) NormRD= 0.0000057792103 SCF= 38 Eeigen=-10888.8625421316829 (Hartree) NormRD= 0.0000028159705 SCF= 39 Eeigen=-10888.8620981969525 (Hartree) NormRD= 0.0000013721075 SCF= 40 Eeigen=-10888.8617839992530 (Hartree) NormRD= 0.0000006685669 SCF= 41 Eeigen=-10888.8615621628796 (Hartree) NormRD= 0.0000003257708 SCF= 42 Eeigen=-10888.8614848935540 (Hartree) NormRD= 0.0000001587545 SCF= 43 Eeigen=-10888.8613122985898 (Hartree) NormRD= 0.0000000773281 SCF= 44 Eeigen=-10888.8612235351084 (Hartree) NormRD= 0.0000000376736 SCF= 45 Eeigen=-10888.8611669308139 (Hartree) NormRD= 0.0000000183546 SCF= 46 Eeigen=-10888.8611282795009 (Hartree) NormRD= 0.0000000089421 SCF= 47 Eeigen=-10888.8611014396502 (Hartree) NormRD= 0.0000000043563 SCF= 48 Eeigen=-10888.8610827468183 (Hartree) NormRD= 0.0000000021222 SCF= 49 Eeigen=-10888.8610697341828 (Hartree) NormRD= 0.0000000010338 SCF= 50 Eeigen=-10888.8610606847215 (Hartree) NormRD= 0.0000000005036 SCF= 51 Eeigen=-10888.8610543988216 (Hartree) NormRD= 0.0000000002453 SCF= 52 Eeigen=-10888.8610522028448 (Hartree) NormRD= 0.0000000001763 SCF= 53 Eeigen=-10888.8610517471698 (Hartree) NormRD= 0.0000000001634 SCF= 54 Eeigen=-10888.8610516700519 (Hartree) NormRD= 0.0000000001613 SCF= 55 Eeigen=-10888.8610516575463 (Hartree) NormRD= 0.0000000001609 SCF= 56 Eeigen=-10888.8610516457829 (Hartree) NormRD= 0.0000000001606 SCF= 57 Eeigen=-10888.8610516338867 (Hartree) NormRD= 0.0000000001603 SCF= 58 Eeigen=-10888.8610516223816 (Hartree) NormRD= 0.0000000001600 SCF= 59 Eeigen=-10888.8610516106637 (Hartree) NormRD= 0.0000000001596 SCF= 60 Eeigen=-10888.8610515989894 (Hartree) NormRD= 0.0000000001593 SCF= 61 Eeigen=-10888.8610515871660 (Hartree) NormRD= 0.0000000001590 SCF= 62 Eeigen=-10888.8610515754899 (Hartree) NormRD= 0.0000000001587 SCF= 63 Eeigen=-10888.8610515639994 (Hartree) NormRD= 0.0000000001584 SCF= 64 Eeigen=-10888.8610515520359 (Hartree) NormRD= 0.0000000001580 SCF= 65 Eeigen=-10888.8610515407254 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2752.6648900385107 n= 2 l= 0 -482.7686837880150 n= 2 l= 1 -424.9710992352797 n= 3 l= 0 -112.9317003716839 n= 3 l= 1 -95.7621116564736 n= 3 l= 2 -74.9616843595165 n= 4 l= 0 -23.9994940498663 n= 4 l= 1 -18.2780228328903 n= 4 l= 2 -10.7112468200163 n= 4 l= 3 -2.2677480525052 n= 5 l= 0 -3.5343796439024 n= 5 l= 1 -2.0255133815063 n= 5 l= 2 -0.2712430315149 n= 6 l= 0 -0.2328936844321 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10888.8610515407254 Ekin = 19528.6668830521994 EHart = 6947.3904035510241 Exc = -336.3190521012914 Eec = -43865.8427420207809 Etot = Ekin + EHart + Exc + Eec Etot = -17726.1045075188485 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.53312543953479 l mu 0 1 -0.27028763141469 l mu 0 2 0.12843877188796 l mu 0 3 0.59771857761724 l mu 0 4 1.26922604548609 l mu 1 0 -2.02330717567569 l mu 1 1 -0.03605794137110 l mu 1 2 0.28964626615011 l mu 1 3 0.82215401594820 l mu 1 4 1.55940276862898 l mu 2 0 -0.26908088578061 l mu 2 1 0.17206908413454 l mu 2 2 0.57519913706915 l mu 2 3 1.18225418526134 l mu 2 4 1.98009324640558 l mu 3 0 0.28207131219108 l mu 3 1 0.64667989084619 l mu 3 2 1.13838984903987 l mu 3 3 1.77199232892920 l mu 3 4 2.55364065995385 l mu 4 0 0.45589013109813 l mu 4 1 0.95303879132604 l mu 4 2 1.59429558302116 l mu 4 3 2.37837782347377 l mu 4 4 3.31064459709099 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5