*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1413.0764021905175 (Hartree) NormRD= 89.2141495552078 SCF= 2 Eeigen=-1389.1754973646969 (Hartree) NormRD=112.4193638657858 SCF= 3 Eeigen=-1389.0324513481494 (Hartree) NormRD=112.1490525257832 SCF= 4 Eeigen=-1361.6421826781020 (Hartree) NormRD= 20.2419057999080 SCF= 5 Eeigen=-1349.6438944130950 (Hartree) NormRD= 5.4584013998265 SCF= 6 Eeigen=-1323.0321030979678 (Hartree) NormRD= 8.0676657515700 SCF= 7 Eeigen=-1320.6558802876486 (Hartree) NormRD= 4.8388541805570 SCF= 8 Eeigen=-1316.6149550911173 (Hartree) NormRD= 0.9580668111256 SCF= 9 Eeigen=-1315.4800548133908 (Hartree) NormRD= 0.1963242760317 SCF= 10 Eeigen=-1314.8357157149881 (Hartree) NormRD= 0.0407557874869 SCF= 11 Eeigen=-1314.5807005661213 (Hartree) NormRD= 0.0086471633312 SCF= 12 Eeigen=-1314.4618173088027 (Hartree) NormRD= 0.0018675929431 SCF= 13 Eeigen=-1314.4102230592687 (Hartree) NormRD= 0.0004108695266 SCF= 14 Eeigen=-1314.3869979485562 (Hartree) NormRD= 0.0000919005438 SCF= 15 Eeigen=-1314.3766549019358 (Hartree) NormRD= 0.0000208704046 SCF= 16 Eeigen=-1314.3719893209966 (Hartree) NormRD= 0.0000048034094 SCF= 17 Eeigen=-1314.3698795981250 (Hartree) NormRD= 0.0000011184747 SCF= 18 Eeigen=-1314.3689181255097 (Hartree) NormRD= 0.0000002630420 SCF= 19 Eeigen=-1314.3684775179302 (Hartree) NormRD= 0.0000000623850 SCF= 20 Eeigen=-1314.3682725342967 (Hartree) NormRD= 0.0000000148999 SCF= 21 Eeigen=-1314.3681796852381 (Hartree) NormRD= 0.0000000035799 SCF= 22 Eeigen=-1314.3681357242817 (Hartree) NormRD= 0.0000000008643 SCF= 23 Eeigen=-1314.3681151763703 (Hartree) NormRD= 0.0000000002095 SCF= 24 Eeigen=-1314.3681067690595 (Hartree) NormRD= 0.0000000000661 SCF= 25 Eeigen=-1314.3681058086183 (Hartree) NormRD= 0.0000000000546 SCF= 26 Eeigen=-1314.3681057511233 (Hartree) NormRD= 0.0000000000539 SCF= 27 Eeigen=-1314.3681057415818 (Hartree) NormRD= 0.0000000000538 SCF= 28 Eeigen=-1314.3681057320539 (Hartree) NormRD= 0.0000000000537 SCF= 29 Eeigen=-1314.3681057225269 (Hartree) NormRD= 0.0000000000536 SCF= 30 Eeigen=-1314.3681057130168 (Hartree) NormRD= 0.0000000000535 SCF= 31 Eeigen=-1314.3681057035144 (Hartree) NormRD= 0.0000000000534 SCF= 32 Eeigen=-1314.3681056940245 (Hartree) NormRD= 0.0000000000533 SCF= 33 Eeigen=-1314.3681056845412 (Hartree) NormRD= 0.0000000000532 SCF= 34 Eeigen=-1314.3681056750647 (Hartree) NormRD= 0.0000000000530 SCF= 35 Eeigen=-1314.3681056655882 (Hartree) NormRD= 0.0000000000529 SCF= 36 Eeigen=-1314.3681056561509 (Hartree) NormRD= 0.0000000000528 SCF= 37 Eeigen=-1314.3681056467103 (Hartree) NormRD= 0.0000000000527 SCF= 38 Eeigen=-1314.3681056372773 (Hartree) NormRD= 0.0000000000526 SCF= 39 Eeigen=-1314.3681056278544 (Hartree) NormRD= 0.0000000000525 SCF= 40 Eeigen=-1314.3681056184409 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -429.8639913239685 n= 2 l= 0 -54.5010123224343 n= 2 l= 1 -47.8431136052220 n= 3 l= 0 -6.8958046927782 n= 3 l= 1 -4.8535545264109 n= 3 l= 2 -1.4262653171623 n= 4 l= 0 -0.4895482413295 n= 4 l= 1 -0.1415768319997 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1314.3681056184409 Ekin = 2301.8307153667288 EHart = 971.1639303642909 Exc = -80.6892795223713 Eec = -5451.6380131656888 Etot = Ekin + EHart + Exc + Eec Etot = -2259.3326469570402 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.48757955261436 l mu 0 1 0.31044656936680 l mu 0 2 1.31856450109244 l mu 0 3 2.64209572313075 l mu 0 4 4.06383514624805 l mu 1 0 -0.13927174276458 l mu 1 1 0.52307299358103 l mu 1 2 1.51898396645716 l mu 1 3 2.57060359744900 l mu 1 4 3.87472467745773 l mu 2 0 -1.42266900975148 l mu 2 1 0.30123798890797 l mu 2 2 1.07522150271093 l mu 2 3 2.33306167981567 l mu 2 4 4.04391141070216 l mu 3 0 0.61894997442196 l mu 3 1 1.45567382388094 l mu 3 2 2.60868050779857 l mu 3 3 4.09487279350306 l mu 3 4 5.92493721892372 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5