*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir7.0 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 2.197 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 7.00000 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=-14087.9599762313937 (Hartree) NormRD=198184.4738377496833 SCF= 2 Eeigen=-12036.4946900387040 (Hartree) NormRD=200060.7335625429696 SCF= 3 Eeigen=-11868.4765179458518 (Hartree) NormRD=189652.4317052236875 SCF= 4 Eeigen=-11880.8176162099026 (Hartree) NormRD=182132.6532698479714 SCF= 5 Eeigen=-12154.1005893351048 (Hartree) NormRD=85764.6852431889711 SCF= 6 Eeigen=-11767.1059770575321 (Hartree) NormRD=37561.0709150083276 SCF= 7 Eeigen=-11271.3651977105437 (Hartree) NormRD=18051.7072959188918 SCF= 8 Eeigen=-11040.9878092315284 (Hartree) NormRD=8484.2168374347548 SCF= 9 Eeigen=-10934.8574536034521 (Hartree) NormRD=3993.0266479904949 SCF= 10 Eeigen=-10894.0182624493646 (Hartree) NormRD=1883.5856391449797 SCF= 11 Eeigen=-10882.2715114468319 (Hartree) NormRD=891.1864123970772 SCF= 12 Eeigen=-10881.2122746632031 (Hartree) NormRD=423.0815859252747 SCF= 13 Eeigen=-10883.1138790683872 (Hartree) NormRD=201.5462982141711 SCF= 14 Eeigen=-10885.2184099957467 (Hartree) NormRD= 96.3225586305220 SCF= 15 Eeigen=-10886.7613454839211 (Hartree) NormRD= 46.1680216733366 SCF= 16 Eeigen=-10887.7001839418481 (Hartree) NormRD= 22.1851910096771 SCF= 17 Eeigen=-10888.1970390512670 (Hartree) NormRD= 10.6849904764374 SCF= 18 Eeigen=-10888.4192542843066 (Hartree) NormRD= 5.1558563387703 SCF= 19 Eeigen=-10888.4874987112144 (Hartree) NormRD= 2.4919816368229 SCF= 20 Eeigen=-10888.4778977961032 (Hartree) NormRD= 1.2061505919678 SCF= 21 Eeigen=-10888.4347783107823 (Hartree) NormRD= 0.5844863403545 SCF= 22 Eeigen=-10888.3811162462116 (Hartree) NormRD= 0.2835211984275 SCF= 23 Eeigen=-10888.3287014709949 (Hartree) NormRD= 0.1376466206427 SCF= 24 Eeigen=-10888.2826918983064 (Hartree) NormRD= 0.0668735385710 SCF= 25 Eeigen=-10888.2445152180717 (Hartree) NormRD= 0.0325087519944 SCF= 26 Eeigen=-10888.2141001855271 (Hartree) NormRD= 0.0158110256758 SCF= 27 Eeigen=-10888.1904718452752 (Hartree) NormRD= 0.0076930000064 SCF= 28 Eeigen=-10888.1724583772921 (Hartree) NormRD= 0.0037443411836 SCF= 29 Eeigen=-10888.1589242181672 (Hartree) NormRD= 0.0018229391635 SCF= 30 Eeigen=-10888.1488694632808 (Hartree) NormRD= 0.0008876936098 SCF= 31 Eeigen=-10888.1414681329370 (Hartree) NormRD= 0.0004323434646 SCF= 32 Eeigen=-10888.1360608877476 (Hartree) NormRD= 0.0002105975789 SCF= 33 Eeigen=-10888.1321351736515 (Hartree) NormRD= 0.0001025942288 SCF= 34 Eeigen=-10888.1293001142876 (Hartree) NormRD= 0.0000499834451 SCF= 35 Eeigen=-10888.1272619382053 (Hartree) NormRD= 0.0000243530668 SCF= 36 Eeigen=-10888.1258023625687 (Hartree) NormRD= 0.0000118658123 SCF= 37 Eeigen=-10888.1247606778052 (Hartree) NormRD= 0.0000057816407 SCF= 38 Eeigen=-10888.1240194503189 (Hartree) NormRD= 0.0000028171447 SCF= 39 Eeigen=-10888.1234934060139 (Hartree) NormRD= 0.0000013726735 SCF= 40 Eeigen=-10888.1231209498492 (Hartree) NormRD= 0.0000006688394 SCF= 41 Eeigen=-10888.1228577913862 (Hartree) NormRD= 0.0000003258891 SCF= 42 Eeigen=-10888.1226722077263 (Hartree) NormRD= 0.0000001587849 SCF= 43 Eeigen=-10888.1225415548324 (Hartree) NormRD= 0.0000000773638 SCF= 44 Eeigen=-10888.1224497165076 (Hartree) NormRD= 0.0000000376925 SCF= 45 Eeigen=-10888.1223852534622 (Hartree) NormRD= 0.0000000183636 SCF= 46 Eeigen=-10888.1223400642357 (Hartree) NormRD= 0.0000000089464 SCF= 47 Eeigen=-10888.1223084243793 (Hartree) NormRD= 0.0000000043583 SCF= 48 Eeigen=-10888.1222862963714 (Hartree) NormRD= 0.0000000021232 SCF= 49 Eeigen=-10888.1222708362293 (Hartree) NormRD= 0.0000000010343 SCF= 50 Eeigen=-10888.1222600459332 (Hartree) NormRD= 0.0000000005038 SCF= 51 Eeigen=-10888.1222525211615 (Hartree) NormRD= 0.0000000002454 SCF= 52 Eeigen=-10888.1222498798306 (Hartree) NormRD= 0.0000000001764 SCF= 53 Eeigen=-10888.1222493307105 (Hartree) NormRD= 0.0000000001635 SCF= 54 Eeigen=-10888.1222492376946 (Hartree) NormRD= 0.0000000001613 SCF= 55 Eeigen=-10888.1222492223624 (Hartree) NormRD= 0.0000000001610 SCF= 56 Eeigen=-10888.1222492082998 (Hartree) NormRD= 0.0000000001606 SCF= 57 Eeigen=-10888.1222491943390 (Hartree) NormRD= 0.0000000001603 SCF= 58 Eeigen=-10888.1222491802273 (Hartree) NormRD= 0.0000000001600 SCF= 59 Eeigen=-10888.1222491661301 (Hartree) NormRD= 0.0000000001597 SCF= 60 Eeigen=-10888.1222491520475 (Hartree) NormRD= 0.0000000001593 SCF= 61 Eeigen=-10888.1222491379795 (Hartree) NormRD= 0.0000000001590 SCF= 62 Eeigen=-10888.1222491239405 (Hartree) NormRD= 0.0000000001587 SCF= 63 Eeigen=-10888.1222491097415 (Hartree) NormRD= 0.0000000001584 SCF= 64 Eeigen=-10888.1222490957098 (Hartree) NormRD= 0.0000000001581 SCF= 65 Eeigen=-10888.1222490816835 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2752.6428723088557 n= 2 l= 0 -482.7560684370175 n= 2 l= 1 -424.9595348596097 n= 3 l= 0 -112.9221589572885 n= 3 l= 1 -95.7514381856493 n= 3 l= 2 -74.9528477196044 n= 4 l= 0 -23.9906289733770 n= 4 l= 1 -18.2685635212070 n= 4 l= 2 -10.7020843778431 n= 4 l= 3 -2.2592444200600 n= 5 l= 0 -3.5256558977833 n= 5 l= 1 -2.0167115672466 n= 5 l= 2 -0.2631816961829 n= 6 l= 0 -0.2244882010837 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10888.1222490816835 Ekin = 19528.7991831663967 EHart = 6947.9881465536173 Exc = -336.3283918676880 Eec = -43866.4196490080940 Etot = Ekin + EHart + Exc + Eec Etot = -17725.9607111557671 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.52441487343841 l mu 0 1 -0.26253001669807 l mu 0 2 0.21698248626227 l mu 0 3 0.86470883593712 l mu 0 4 1.76600049240304 l mu 1 0 -2.01452997354802 l mu 1 1 -0.01621389593115 l mu 1 2 0.42991880755625 l mu 1 3 1.16083412969983 l mu 1 4 2.15683611403648 l mu 2 0 -0.26104188608939 l mu 2 1 0.24086385525879 l mu 2 2 0.79522349238663 l mu 2 3 1.61560940842605 l mu 2 4 2.68592505401799 l mu 3 0 0.36045628199967 l mu 3 1 0.82593799675010 l mu 3 2 1.45832910139615 l mu 3 3 2.27888194469347 l mu 3 4 3.30007368178057 l mu 4 0 0.59119060260000 l mu 4 1 1.23855596838709 l mu 4 2 2.06783183764914 l mu 4 3 3.08454263521434 l mu 4 4 4.30339462757669 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5