*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir6.0 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 2.079 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 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=-14087.9246184453496 (Hartree) NormRD=198191.0691170833306 SCF= 2 Eeigen=-12036.3843477670853 (Hartree) NormRD=200053.2955403608503 SCF= 3 Eeigen=-11868.3667663512933 (Hartree) NormRD=189654.3491079922533 SCF= 4 Eeigen=-11883.7530956378596 (Hartree) NormRD=182171.1237952650990 SCF= 5 Eeigen=-12188.8218597976374 (Hartree) NormRD=85309.3023336855258 SCF= 6 Eeigen=-11784.2817329300251 (Hartree) NormRD=37273.7993232251392 SCF= 7 Eeigen=-11099.0016431428212 (Hartree) NormRD=18225.6370972053410 SCF= 8 Eeigen=-10970.2462360720892 (Hartree) NormRD=8531.2070083053823 SCF= 9 Eeigen=-10910.4671901648999 (Hartree) NormRD=4005.1249110433846 SCF= 10 Eeigen=-10887.2858061101524 (Hartree) NormRD=1886.8544888480149 SCF= 11 Eeigen=-10880.8513625604573 (Hartree) NormRD=892.2819490800838 SCF= 12 Eeigen=-10880.8713890721883 (Hartree) NormRD=423.5570699849166 SCF= 13 Eeigen=-10882.7026604975454 (Hartree) NormRD=201.7771314503187 SCF= 14 Eeigen=-10884.5085925820313 (Hartree) NormRD= 96.4381990895946 SCF= 15 Eeigen=-10885.7573913423821 (Hartree) NormRD= 46.2254591438134 SCF= 16 Eeigen=-10886.4578359752650 (Hartree) NormRD= 22.2131393532571 SCF= 17 Eeigen=-10886.7729145966423 (Hartree) NormRD= 10.6982910631254 SCF= 18 Eeigen=-10886.8598951806762 (Hartree) NormRD= 5.1621882104270 SCF= 19 Eeigen=-10886.8295395912410 (Hartree) NormRD= 2.4949359658168 SCF= 20 Eeigen=-10886.7481757790156 (Hartree) NormRD= 1.2075146002086 SCF= 21 Eeigen=-10886.6525130300797 (Hartree) NormRD= 0.5852048142162 SCF= 22 Eeigen=-10886.5610067858452 (Hartree) NormRD= 0.2838524201686 SCF= 23 Eeigen=-10886.4812747455944 (Hartree) NormRD= 0.1377990598440 SCF= 24 Eeigen=-10886.4155537131828 (Hartree) NormRD= 0.0669436854439 SCF= 25 Eeigen=-10886.3632525935500 (Hartree) NormRD= 0.0325410809056 SCF= 26 Eeigen=-10886.3226914952065 (Hartree) NormRD= 0.0158259331668 SCF= 27 Eeigen=-10886.2917439146877 (Hartree) NormRD= 0.0076998936712 SCF= 28 Eeigen=-10886.2685115561344 (Hartree) NormRD= 0.0037475399770 SCF= 29 Eeigen=-10886.2512482090115 (Hartree) NormRD= 0.0018244284887 SCF= 30 Eeigen=-10886.2385310028203 (Hartree) NormRD= 0.0008883946594 SCF= 31 Eeigen=-10886.2293148670597 (Hartree) NormRD= 0.0004326736557 SCF= 32 Eeigen=-10886.2225661554439 (Hartree) NormRD= 0.0002107532109 SCF= 33 Eeigen=-10886.2176758692221 (Hartree) NormRD= 0.0001026677980 SCF= 34 Eeigen=-10886.2141524990584 (Hartree) NormRD= 0.0000500183391 SCF= 35 Eeigen=-10886.2116243228429 (Hartree) NormRD= 0.0000243696689 SCF= 36 Eeigen=-10886.2098162616749 (Hartree) NormRD= 0.0000118737326 SCF= 37 Eeigen=-10886.2085268765750 (Hartree) NormRD= 0.0000057854276 SCF= 38 Eeigen=-10886.2076096625624 (Hartree) NormRD= 0.0000028189584 SCF= 39 Eeigen=-10886.2069586293528 (Hartree) NormRD= 0.0000013735431 SCF= 40 Eeigen=-10886.2064974336172 (Hartree) NormRD= 0.0000006692564 SCF= 41 Eeigen=-10886.2061712916548 (Hartree) NormRD= 0.0000003260892 SCF= 42 Eeigen=-10886.2059410182101 (Hartree) NormRD= 0.0000001588809 SCF= 43 Eeigen=-10886.2057786631958 (Hartree) NormRD= 0.0000000774098 SCF= 44 Eeigen=-10886.2056643414307 (Hartree) NormRD= 0.0000000377144 SCF= 45 Eeigen=-10886.2055839367131 (Hartree) NormRD= 0.0000000183741 SCF= 46 Eeigen=-10886.2055274464219 (Hartree) NormRD= 0.0000000089514 SCF= 47 Eeigen=-10886.2054877967075 (Hartree) NormRD= 0.0000000043607 SCF= 48 Eeigen=-10886.2054599924995 (Hartree) NormRD= 0.0000000021243 SCF= 49 Eeigen=-10886.2054405109611 (Hartree) NormRD= 0.0000000010348 SCF= 50 Eeigen=-10886.2054268709599 (Hartree) NormRD= 0.0000000005040 SCF= 51 Eeigen=-10886.2054173282086 (Hartree) NormRD= 0.0000000002455 SCF= 52 Eeigen=-10886.2054139649226 (Hartree) NormRD= 0.0000000001764 SCF= 53 Eeigen=-10886.2054132644589 (Hartree) NormRD= 0.0000000001635 SCF= 54 Eeigen=-10886.2054131456880 (Hartree) NormRD= 0.0000000001613 SCF= 55 Eeigen=-10886.2054131263594 (Hartree) NormRD= 0.0000000001610 SCF= 56 Eeigen=-10886.2054131081677 (Hartree) NormRD= 0.0000000001607 SCF= 57 Eeigen=-10886.2054130903525 (Hartree) NormRD= 0.0000000001603 SCF= 58 Eeigen=-10886.2054130721790 (Hartree) NormRD= 0.0000000001600 SCF= 59 Eeigen=-10886.2054130545566 (Hartree) NormRD= 0.0000000001597 SCF= 60 Eeigen=-10886.2054130364122 (Hartree) NormRD= 0.0000000001594 SCF= 61 Eeigen=-10886.2054130182987 (Hartree) NormRD= 0.0000000001591 SCF= 62 Eeigen=-10886.2054130004290 (Hartree) NormRD= 0.0000000001587 SCF= 63 Eeigen=-10886.2054129828557 (Hartree) NormRD= 0.0000000001584 SCF= 64 Eeigen=-10886.2054129649769 (Hartree) NormRD= 0.0000000001581 SCF= 65 Eeigen=-10886.2054129471435 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2752.6035810044104 n= 2 l= 0 -482.7274258394102 n= 2 l= 1 -424.9320617041259 n= 3 l= 0 -112.8970432318348 n= 3 l= 1 -95.7250563134415 n= 3 l= 2 -74.9285114144492 n= 4 l= 0 -23.9663246582107 n= 4 l= 1 -18.2436009504084 n= 4 l= 2 -10.6774662736638 n= 4 l= 3 -2.2354115763459 n= 5 l= 0 -3.5019536051111 n= 5 l= 1 -1.9932137514131 n= 5 l= 2 -0.2418108607796 n= 6 l= 0 -0.2004724887137 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10886.2054129471435 Ekin = 19529.0584825820806 EHart = 6949.7353516825879 Exc = -336.3591147828413 Eec = -43868.2166500423991 Etot = Ekin + EHart + Exc + Eec Etot = -17725.7819305605735 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.50072752807658 l mu 0 1 -0.24046101789463 l mu 0 2 0.38892210177683 l mu 0 3 1.32057709090325 l mu 0 4 2.57503012971754 l mu 1 0 -1.99106160984373 l mu 1 1 0.02998556193255 l mu 1 2 0.68260061060324 l mu 1 3 1.73489541081885 l mu 1 4 3.13896282284389 l mu 2 0 -0.23968503496439 l mu 2 1 0.36647106729328 l mu 2 2 1.16706890936505 l mu 2 3 2.32965679297838 l mu 2 4 3.83173973012572 l mu 3 0 0.48221564167012 l mu 3 1 1.09855817502546 l mu 3 2 1.94558002312456 l mu 3 3 3.05268408444964 l mu 3 4 4.47978580620506 l mu 4 0 0.80304464098636 l mu 4 1 1.67786226655989 l mu 4 2 2.79374217875349 l mu 4 3 4.17559552633538 l mu 4 4 5.85493735351252 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5