*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir9.0 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 2.398 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 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 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=-14088.0204376795591 (Hartree) NormRD=198218.8737517675036 SCF= 2 Eeigen=-12036.6829703618168 (Hartree) NormRD=200066.2471718498564 SCF= 3 Eeigen=-11868.7073319766587 (Hartree) NormRD=189649.7586152120784 SCF= 4 Eeigen=-11881.0282492011756 (Hartree) NormRD=182135.9902440900041 SCF= 5 Eeigen=-12154.3037820870140 (Hartree) NormRD=85771.9534505721967 SCF= 6 Eeigen=-11765.9806791016017 (Hartree) NormRD=37559.8746534856546 SCF= 7 Eeigen=-11273.0677272906851 (Hartree) NormRD=18051.1402914320970 SCF= 8 Eeigen=-11041.7504513438707 (Hartree) NormRD=8484.1531403213921 SCF= 9 Eeigen=-10935.1839509258298 (Hartree) NormRD=3993.0392611986435 SCF= 10 Eeigen=-10894.1785849325624 (Hartree) NormRD=1883.5890313089103 SCF= 11 Eeigen=-10882.3879439132979 (Hartree) NormRD=891.1793739395519 SCF= 12 Eeigen=-10881.3355297162580 (Hartree) NormRD=423.0753797921257 SCF= 13 Eeigen=-10883.2837744977860 (Hartree) NormRD=201.5362997760119 SCF= 14 Eeigen=-10885.4769684984240 (Hartree) NormRD= 96.3127380083607 SCF= 15 Eeigen=-10887.1378191059775 (Hartree) NormRD= 46.1612813124379 SCF= 16 Eeigen=-10888.2039000227669 (Hartree) NormRD= 22.1813902578619 SCF= 17 Eeigen=-10888.8177029445615 (Hartree) NormRD= 10.6821168523486 SCF= 18 Eeigen=-10889.1385577704732 (Hartree) NormRD= 5.1541918656053 SCF= 19 Eeigen=-10889.2854751667455 (Hartree) NormRD= 2.4910507870469 SCF= 20 Eeigen=-10889.3367537293361 (Hartree) NormRD= 1.2057832042193 SCF= 21 Eeigen=-10889.3397140692359 (Hartree) NormRD= 0.5842850065286 SCF= 22 Eeigen=-10889.3203593003909 (Hartree) NormRD= 0.2834137693249 SCF= 23 Eeigen=-10889.2934851532609 (Hartree) NormRD= 0.1375912004504 SCF= 24 Eeigen=-10889.2663438450782 (Hartree) NormRD= 0.0668449969193 SCF= 25 Eeigen=-10889.2419247503949 (Hartree) NormRD= 0.0324943198231 SCF= 26 Eeigen=-10889.2217989691198 (Hartree) NormRD= 0.0158036891674 SCF= 27 Eeigen=-10889.2054883656110 (Hartree) NormRD= 0.0076893086145 SCF= 28 Eeigen=-10889.1927218667479 (Hartree) NormRD= 0.0037424999731 SCF= 29 Eeigen=-10889.1829502564833 (Hartree) NormRD= 0.0018220268238 SCF= 30 Eeigen=-10889.1755914702590 (Hartree) NormRD= 0.0008872440833 SCF= 31 Eeigen=-10889.1701187486415 (Hartree) NormRD= 0.0004321230146 SCF= 32 Eeigen=-10889.1660892283326 (Hartree) NormRD= 0.0002104899033 SCF= 33 Eeigen=-10889.1631465187129 (Hartree) NormRD= 0.0001025418199 SCF= 34 Eeigen=-10889.1610121049962 (Hartree) NormRD= 0.0000499580176 SCF= 35 Eeigen=-10889.1594728766668 (Hartree) NormRD= 0.0000243407668 SCF= 36 Eeigen=-10889.1583683424487 (Hartree) NormRD= 0.0000118598789 SCF= 37 Eeigen=-10889.1575791337109 (Hartree) NormRD= 0.0000057787869 SCF= 38 Eeigen=-10889.1570173444270 (Hartree) NormRD= 0.0000028157759 SCF= 39 Eeigen=-10889.1566187678873 (Hartree) NormRD= 0.0000013720190 SCF= 40 Eeigen=-10889.1563368230163 (Hartree) NormRD= 0.0000006685272 SCF= 41 Eeigen=-10889.1561379118266 (Hartree) NormRD= 0.0000003257408 SCF= 42 Eeigen=-10889.1559979182475 (Hartree) NormRD= 0.0000001587147 SCF= 43 Eeigen=-10889.1558996079784 (Hartree) NormRD= 0.0000000773307 SCF= 44 Eeigen=-10889.1558307090036 (Hartree) NormRD= 0.0000000376769 SCF= 45 Eeigen=-10889.1557825124510 (Hartree) NormRD= 0.0000000183563 SCF= 46 Eeigen=-10889.1557488566432 (Hartree) NormRD= 0.0000000089430 SCF= 47 Eeigen=-10889.1557253935935 (Hartree) NormRD= 0.0000000043568 SCF= 48 Eeigen=-10889.1557090607239 (Hartree) NormRD= 0.0000000021224 SCF= 49 Eeigen=-10889.1556977085656 (Hartree) NormRD= 0.0000000010339 SCF= 50 Eeigen=-10889.1556898295094 (Hartree) NormRD= 0.0000000005037 SCF= 51 Eeigen=-10889.1556843679227 (Hartree) NormRD= 0.0000000002453 SCF= 52 Eeigen=-10889.1556824636045 (Hartree) NormRD= 0.0000000001764 SCF= 53 Eeigen=-10889.1556820692003 (Hartree) NormRD= 0.0000000001634 SCF= 54 Eeigen=-10889.1556820023088 (Hartree) NormRD= 0.0000000001613 SCF= 55 Eeigen=-10889.1556819914458 (Hartree) NormRD= 0.0000000001609 SCF= 56 Eeigen=-10889.1556819810885 (Hartree) NormRD= 0.0000000001606 SCF= 57 Eeigen=-10889.1556819707857 (Hartree) NormRD= 0.0000000001603 SCF= 58 Eeigen=-10889.1556819610050 (Hartree) NormRD= 0.0000000001600 SCF= 59 Eeigen=-10889.1556819506968 (Hartree) NormRD= 0.0000000001597 SCF= 60 Eeigen=-10889.1556819406087 (Hartree) NormRD= 0.0000000001593 SCF= 61 Eeigen=-10889.1556819304878 (Hartree) NormRD= 0.0000000001590 SCF= 62 Eeigen=-10889.1556819203925 (Hartree) NormRD= 0.0000000001587 SCF= 63 Eeigen=-10889.1556819103407 (Hartree) NormRD= 0.0000000001584 SCF= 64 Eeigen=-10889.1556819002217 (Hartree) NormRD= 0.0000000001581 SCF= 65 Eeigen=-10889.1556818903282 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2752.6798241137940 n= 2 l= 0 -482.7751741613151 n= 2 l= 1 -424.9766376042245 n= 3 l= 0 -112.9354092835385 n= 3 l= 1 -95.7668447699697 n= 3 l= 2 -74.9647593450537 n= 4 l= 0 -24.0025876964485 n= 4 l= 1 -18.2816553056914 n= 4 l= 2 -10.7146142545934 n= 4 l= 3 -2.2705289348871 n= 5 l= 0 -3.5374347958880 n= 5 l= 1 -2.0286972607872 n= 5 l= 2 -0.2741601385220 n= 6 l= 0 -0.2357750448892 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10889.1556818903282 Ekin = 19528.5790140405516 EHart = 6947.2210834424332 Exc = -336.3172312805108 Eec = -43865.7131665696288 Etot = Ekin + EHart + Exc + Eec Etot = -17726.2303003671550 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.53616878164124 l mu 0 1 -0.27294582085696 l mu 0 2 0.07986712467756 l mu 0 3 0.43139209477184 l mu 0 4 0.94707724238597 l mu 1 0 -2.02646937388040 l mu 1 1 -0.04492235341594 l mu 1 2 0.20572281075103 l mu 1 3 0.60842822081813 l mu 1 4 1.17318156057728 l mu 2 0 -0.27197646751134 l mu 2 1 0.13109307671245 l mu 2 2 0.43534400760834 l mu 2 3 0.90114019537768 l mu 2 4 1.51707932000137 l mu 3 0 0.22851772895535 l mu 3 1 0.52140743800103 l mu 3 2 0.91655608202551 l mu 3 3 1.42082684603467 l mu 3 4 2.04161780085837 l mu 4 0 0.36418156294228 l mu 4 1 0.75714072808597 l mu 4 2 1.26733302911608 l mu 4 3 1.89179651460789 l mu 4 4 2.63143428410006 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5