*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir10.0 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 2.485 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 10.00000 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=-14088.0462998068215 (Hartree) NormRD=198277.3843107994762 SCF= 2 Eeigen=-12036.7668881345817 (Hartree) NormRD=200070.8557507209480 SCF= 3 Eeigen=-11868.8082388073235 (Hartree) NormRD=189648.5505310226290 SCF= 4 Eeigen=-11881.1328173676884 (Hartree) NormRD=182138.9246617364406 SCF= 5 Eeigen=-12154.5904964042074 (Hartree) NormRD=85774.9612253395171 SCF= 6 Eeigen=-11767.1985190836167 (Hartree) NormRD=37560.5277149361937 SCF= 7 Eeigen=-11272.8036322062635 (Hartree) NormRD=18051.1768110398916 SCF= 8 Eeigen=-11041.6839945295087 (Hartree) NormRD=8484.1330600344045 SCF= 9 Eeigen=-10935.2056818510264 (Hartree) NormRD=3993.0236130849312 SCF= 10 Eeigen=-10894.2307115950716 (Hartree) NormRD=1883.5864361960002 SCF= 11 Eeigen=-10882.4455235171954 (Hartree) NormRD=891.1769177543284 SCF= 12 Eeigen=-10881.3916980362446 (Hartree) NormRD=423.0752192580320 SCF= 13 Eeigen=-10883.3375608252281 (Hartree) NormRD=201.5371569663873 SCF= 14 Eeigen=-10885.5318444231289 (Hartree) NormRD= 96.3134019635132 SCF= 15 Eeigen=-10887.1983771709838 (Hartree) NormRD= 46.1614558073677 SCF= 16 Eeigen=-10888.2724499976321 (Hartree) NormRD= 22.1814028278107 SCF= 17 Eeigen=-10888.8962171746662 (Hartree) NormRD= 10.6820126177739 SCF= 18 Eeigen=-10889.2265980720385 (Hartree) NormRD= 5.1541068446463 SCF= 19 Eeigen=-10889.3824162855763 (Hartree) NormRD= 2.4910156037260 SCF= 20 Eeigen=-10889.4414349498729 (Hartree) NormRD= 1.2057575692571 SCF= 21 Eeigen=-10889.4504166117895 (Hartree) NormRD= 0.5842712727696 SCF= 22 Eeigen=-10889.4362464063961 (Hartree) NormRD= 0.2834046292600 SCF= 23 Eeigen=-10889.4131634021633 (Hartree) NormRD= 0.1375849934376 SCF= 24 Eeigen=-10889.3886946275998 (Hartree) NormRD= 0.0668415694599 SCF= 25 Eeigen=-10889.3663382244613 (Hartree) NormRD= 0.0324924130476 SCF= 26 Eeigen=-10889.3474015705197 (Hartree) NormRD= 0.0158027536386 SCF= 27 Eeigen=-10889.3320837397587 (Hartree) NormRD= 0.0076888480591 SCF= 28 Eeigen=-10889.3200707715660 (Hartree) NormRD= 0.0037422721792 SCF= 29 Eeigen=-10889.3108564424601 (Hartree) NormRD= 0.0018219137516 SCF= 30 Eeigen=-10889.3039056546077 (Hartree) NormRD= 0.0008871878515 SCF= 31 Eeigen=-10889.2987299652250 (Hartree) NormRD= 0.0004320960099 SCF= 32 Eeigen=-10889.2949998496078 (Hartree) NormRD= 0.0002104773051 SCF= 33 Eeigen=-10889.2922294560940 (Hartree) NormRD= 0.0001025356317 SCF= 34 Eeigen=-10889.2902117588401 (Hartree) NormRD= 0.0000499549541 SCF= 35 Eeigen=-10889.2887551998501 (Hartree) NormRD= 0.0000243392552 SCF= 36 Eeigen=-10889.2877097750352 (Hartree) NormRD= 0.0000118591365 SCF= 37 Eeigen=-10889.2869628697936 (Hartree) NormRD= 0.0000057784241 SCF= 38 Eeigen=-10889.2864313324480 (Hartree) NormRD= 0.0000028155994 SCF= 39 Eeigen=-10889.2860543683692 (Hartree) NormRD= 0.0000013719336 SCF= 40 Eeigen=-10889.2857878500690 (Hartree) NormRD= 0.0000006684861 SCF= 41 Eeigen=-10889.2855999418753 (Hartree) NormRD= 0.0000003257211 SCF= 42 Eeigen=-10889.2854677917858 (Hartree) NormRD= 0.0000001587053 SCF= 43 Eeigen=-10889.2853750690938 (Hartree) NormRD= 0.0000000773262 SCF= 44 Eeigen=-10889.2853101496694 (Hartree) NormRD= 0.0000000376748 SCF= 45 Eeigen=-10889.2852647859945 (Hartree) NormRD= 0.0000000183554 SCF= 46 Eeigen=-10889.2852331459835 (Hartree) NormRD= 0.0000000089425 SCF= 47 Eeigen=-10889.2852111166303 (Hartree) NormRD= 0.0000000043566 SCF= 48 Eeigen=-10889.2851958041665 (Hartree) NormRD= 0.0000000021223 SCF= 49 Eeigen=-10889.2851851769447 (Hartree) NormRD= 0.0000000010339 SCF= 50 Eeigen=-10889.2851778133481 (Hartree) NormRD= 0.0000000005036 SCF= 51 Eeigen=-10889.2851727182260 (Hartree) NormRD= 0.0000000002453 SCF= 52 Eeigen=-10889.2851709452043 (Hartree) NormRD= 0.0000000001764 SCF= 53 Eeigen=-10889.2851705783378 (Hartree) NormRD= 0.0000000001634 SCF= 54 Eeigen=-10889.2851705160683 (Hartree) NormRD= 0.0000000001613 SCF= 55 Eeigen=-10889.2851705059747 (Hartree) NormRD= 0.0000000001609 SCF= 56 Eeigen=-10889.2851704965215 (Hartree) NormRD= 0.0000000001606 SCF= 57 Eeigen=-10889.2851704870809 (Hartree) NormRD= 0.0000000001603 SCF= 58 Eeigen=-10889.2851704778586 (Hartree) NormRD= 0.0000000001600 SCF= 59 Eeigen=-10889.2851704684181 (Hartree) NormRD= 0.0000000001597 SCF= 60 Eeigen=-10889.2851704586992 (Hartree) NormRD= 0.0000000001593 SCF= 61 Eeigen=-10889.2851704494278 (Hartree) NormRD= 0.0000000001590 SCF= 62 Eeigen=-10889.2851704402474 (Hartree) NormRD= 0.0000000001587 SCF= 63 Eeigen=-10889.2851704305194 (Hartree) NormRD= 0.0000000001584 SCF= 64 Eeigen=-10889.2851704213008 (Hartree) NormRD= 0.0000000001581 SCF= 65 Eeigen=-10889.2851704118330 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2752.6915611422546 n= 2 l= 0 -482.7792377606497 n= 2 l= 1 -424.9798289602419 n= 3 l= 0 -112.9369561726904 n= 3 l= 1 -95.7693264353246 n= 3 l= 2 -74.9657264219458 n= 4 l= 0 -24.0035851084221 n= 4 l= 1 -18.2831454292753 n= 4 l= 2 -10.7158639729783 n= 4 l= 3 -2.2712469340194 n= 5 l= 0 -3.5384226072960 n= 5 l= 1 -2.0298147250392 n= 5 l= 2 -0.2751637147256 n= 6 l= 0 -0.2367222506639 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10889.2851704118330 Ekin = 19528.5118325218755 EHart = 6947.2055595348756 Exc = -336.3179819190282 Eec = -43865.7433881949401 Etot = Ekin + EHart + Exc + Eec Etot = -17726.3439780572189 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.53714559993956 l mu 0 1 -0.27380850759409 l mu 0 2 0.05174959454747 l mu 0 3 0.32239468914082 l mu 0 4 0.72855527193469 l mu 1 0 -2.02756662242795 l mu 1 1 -0.04899127308652 l mu 1 2 0.15243287754225 l mu 1 3 0.46611551859153 l mu 1 4 0.91094276390538 l mu 2 0 -0.27296019763575 l mu 2 1 0.10492106076400 l mu 2 2 0.34134046654178 l mu 2 3 0.70907392560262 l mu 2 4 1.19798820441426 l mu 3 0 0.19014481782116 l mu 3 1 0.42998640677817 l mu 3 2 0.75539544457799 l mu 3 3 1.16728819364764 l mu 3 4 1.67249068762191 l mu 4 0 0.29894249363382 l mu 4 1 0.61698415245665 l mu 4 2 1.03195900385605 l mu 4 3 1.54117139005152 l mu 4 4 2.14368915189270 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5