*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5479.6706378173485 (Hartree) NormRD=45706.3321662290618 SCF= 2 Eeigen=-5476.9811312389429 (Hartree) NormRD=45656.9604518412598 SCF= 3 Eeigen=-5657.9069062578355 (Hartree) NormRD=15280.4523656932124 SCF= 4 Eeigen=-5491.2913528710151 (Hartree) NormRD=5218.9551088797562 SCF= 5 Eeigen=-5109.2208949987726 (Hartree) NormRD=1623.2395828732895 SCF= 6 Eeigen=-5070.0031756614535 (Hartree) NormRD=564.2750153229722 SCF= 7 Eeigen=-5048.7468950872135 (Hartree) NormRD=196.6490957390972 SCF= 8 Eeigen=-5037.5551271574168 (Hartree) NormRD= 68.6861713799504 SCF= 9 Eeigen=-5031.6768347319839 (Hartree) NormRD= 24.0404480981891 SCF= 10 Eeigen=-5028.5130238683278 (Hartree) NormRD= 8.4297236284258 SCF= 11 Eeigen=-5026.7597409811815 (Hartree) NormRD= 2.9608680065298 SCF= 12 Eeigen=-5025.7674493952663 (Hartree) NormRD= 1.0414366006540 SCF= 13 Eeigen=-5025.1985439541550 (Hartree) NormRD= 0.3667965960867 SCF= 14 Eeigen=-5024.8710650396906 (Hartree) NormRD= 0.1293410938418 SCF= 15 Eeigen=-5024.6815055070838 (Hartree) NormRD= 0.0456578463638 SCF= 16 Eeigen=-5024.5716707931651 (Hartree) NormRD= 0.0161329829949 SCF= 17 Eeigen=-5024.5080188968641 (Hartree) NormRD= 0.0057054656818 SCF= 18 Eeigen=-5024.4711249096154 (Hartree) NormRD= 0.0020193239558 SCF= 19 Eeigen=-5024.4497446428977 (Hartree) NormRD= 0.0007151933067 SCF= 20 Eeigen=-5024.4373621651021 (Hartree) NormRD= 0.0002534608771 SCF= 21 Eeigen=-5024.4301921705437 (Hartree) NormRD= 0.0000898747541 SCF= 22 Eeigen=-5024.4260443122630 (Hartree) NormRD= 0.0000318840987 SCF= 23 Eeigen=-5024.4236523735426 (Hartree) NormRD= 0.0000113161263 SCF= 24 Eeigen=-5024.4222711969951 (Hartree) NormRD= 0.0000040177522 SCF= 25 Eeigen=-5024.4214752085963 (Hartree) NormRD= 0.0000014269494 SCF= 26 Eeigen=-5024.4210173971887 (Hartree) NormRD= 0.0000005069374 SCF= 27 Eeigen=-5024.4207546836124 (Hartree) NormRD= 0.0000001801459 SCF= 28 Eeigen=-5024.4205993541264 (Hartree) NormRD= 0.0000000640203 SCF= 29 Eeigen=-5024.4205164418854 (Hartree) NormRD= 0.0000000227577 SCF= 30 Eeigen=-5024.4204687037045 (Hartree) NormRD= 0.0000000080909 SCF= 31 Eeigen=-5024.4204415410059 (Hartree) NormRD= 0.0000000028768 SCF= 32 Eeigen=-5024.4204262092198 (Hartree) NormRD= 0.0000000010230 SCF= 33 Eeigen=-5024.4204176165313 (Hartree) NormRD= 0.0000000003638 SCF= 34 Eeigen=-5024.4204128367028 (Hartree) NormRD= 0.0000000001294 SCF= 35 Eeigen=-5024.4204118777952 (Hartree) NormRD= 0.0000000000942 SCF= 36 Eeigen=-5024.4204117742584 (Hartree) NormRD= 0.0000000000906 SCF= 37 Eeigen=-5024.4204117647159 (Hartree) NormRD= 0.0000000000903 SCF= 38 Eeigen=-5024.4204117593517 (Hartree) NormRD= 0.0000000000901 SCF= 39 Eeigen=-5024.4204117539703 (Hartree) NormRD= 0.0000000000899 SCF= 40 Eeigen=-5024.4204117486042 (Hartree) NormRD= 0.0000000000898 SCF= 41 Eeigen=-5024.4204117432491 (Hartree) NormRD= 0.0000000000896 SCF= 42 Eeigen=-5024.4204117378968 (Hartree) NormRD= 0.0000000000894 SCF= 43 Eeigen=-5024.4204117325544 (Hartree) NormRD= 0.0000000000892 SCF= 44 Eeigen=-5024.4204117272229 (Hartree) NormRD= 0.0000000000890 SCF= 45 Eeigen=-5024.4204117219042 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1364.7987832906083 n= 2 l= 0 -215.8604512547792 n= 2 l= 1 -193.9778725251005 n= 3 l= 0 -45.5082750489958 n= 3 l= 1 -38.5259319421392 n= 3 l= 2 -28.0465730858841 n= 4 l= 0 -8.8738222726850 n= 4 l= 1 -6.6199659142344 n= 4 l= 2 -3.2622570472584 n= 5 l= 0 -1.1977641020191 n= 5 l= 1 -0.6575951279533 n= 6 l= 0 -0.0828626978702 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5024.4204117219042 Ekin = 8592.5597244638575 EHart = 3167.0969862394227 Exc = -191.6365801291324 Eec = -19696.9549182052469 Etot = Ekin + EHart + Exc + Eec Etot = -8128.9347876310994 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.19543210643859 l mu 0 1 -0.08344948016075 l mu 0 2 0.30117113350865 l mu 0 3 0.89987050085356 l mu 0 4 1.69921552246780 l mu 1 0 -0.65527531543429 l mu 1 1 0.02486894131714 l mu 1 2 0.44097253510393 l mu 1 3 1.07368323089122 l mu 1 4 1.90006422077355 l mu 2 0 -0.04314131531978 l mu 2 1 0.23959649060270 l mu 2 2 0.72423691430823 l mu 2 3 1.39862695007700 l mu 2 4 2.24236994280398 l mu 3 0 0.10763613070516 l mu 3 1 0.26378150626033 l mu 3 2 0.66923065057801 l mu 3 3 1.25296204256331 l mu 3 4 2.03124236527794 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5