***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # Tl_opt10.dat, Tl10a_1.pao # # # Tlfcc_opt10.dat, Tl10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tl10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tl10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 81 max.occupied.N 6 total.electron 81.0 valence.electron 19.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # default=5.0 (Bohr) height.of.wall 30000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16382.1644508006757 (Hartree) NormRD=264465.3419089306262 SCF= 2 Eeigen=-13948.2833790507648 (Hartree) NormRD=274381.5378068012069 SCF= 3 Eeigen=-13547.1499275183360 (Hartree) NormRD=254277.6240527591435 SCF= 4 Eeigen=-13547.3838170805793 (Hartree) NormRD=247117.6284051948751 SCF= 5 Eeigen=-14051.2345996336753 (Hartree) NormRD=58918.2385433337040 SCF= 6 Eeigen=-12461.4020430489236 (Hartree) NormRD=6205.9358424406792 SCF= 7 Eeigen=-12522.2257426401029 (Hartree) NormRD=639.1181291787276 SCF= 8 Eeigen=-12598.1041486670656 (Hartree) NormRD= 35.5159823650210 SCF= 9 Eeigen=-12451.2140748194579 (Hartree) NormRD= 5.2004697661541 SCF= 10 Eeigen=-12583.0136632164485 (Hartree) NormRD= 2.9494565625465 SCF= 11 Eeigen=-12454.7484126085128 (Hartree) NormRD= 2.4106269879676 SCF= 12 Eeigen=-12584.6630739899283 (Hartree) NormRD= 2.2841246460396 SCF= 13 Eeigen=-12453.5306448468909 (Hartree) NormRD= 2.2785404438060 SCF= 14 Eeigen=-12587.3932233996038 (Hartree) NormRD= 2.3267332203451 SCF= 15 Eeigen=-12519.7993524554149 (Hartree) NormRD= 0.0021007303202 SCF= 16 Eeigen=-12516.5268698771415 (Hartree) NormRD= 0.0003716981845 SCF= 17 Eeigen=-12516.5285191574931 (Hartree) NormRD= 0.0000624179966 SCF= 18 Eeigen=-12516.5334947154533 (Hartree) NormRD= 0.0000094638685 SCF= 19 Eeigen=-12516.5315531398501 (Hartree) NormRD= 0.0000007595993 SCF= 20 Eeigen=-12516.5388158090173 (Hartree) NormRD= 0.0000000420018 SCF= 21 Eeigen=-12516.5375554636485 (Hartree) NormRD= 0.0000000034646 SCF= 22 Eeigen=-12516.5405818193940 (Hartree) NormRD= 0.0000000009588 SCF= 23 Eeigen=-12516.5378860158489 (Hartree) NormRD= 0.0000000010295 SCF= 24 Eeigen=-12516.5392390011384 (Hartree) NormRD= 0.0000000000025 SCF= 25 Eeigen=-12516.5392791999711 (Hartree) NormRD= 0.0000000000004 SCF= 26 Eeigen=-12516.5392792083694 (Hartree) NormRD= 0.0000000000004 SCF= 27 Eeigen=-12516.5392792161911 (Hartree) NormRD= 0.0000000000004 SCF= 28 Eeigen=-12516.5392792240182 (Hartree) NormRD= 0.0000000000004 SCF= 29 Eeigen=-12516.5392792318125 (Hartree) NormRD= 0.0000000000004 SCF= 30 Eeigen=-12516.5392792396196 (Hartree) NormRD= 0.0000000000004 SCF= 31 Eeigen=-12516.5392792473849 (Hartree) NormRD= 0.0000000000004 SCF= 32 Eeigen=-12516.5392792551611 (Hartree) NormRD= 0.0000000000004 SCF= 33 Eeigen=-12516.5392792629027 (Hartree) NormRD= 0.0000000000004 SCF= 34 Eeigen=-12516.5392792706498 (Hartree) NormRD= 0.0000000000004 SCF= 35 Eeigen=-12516.5392792784005 (Hartree) NormRD= 0.0000000000004 SCF= 36 Eeigen=-12516.5392792861130 (Hartree) NormRD= 0.0000000000004 SCF= 37 Eeigen=-12516.5392792938437 (Hartree) NormRD= 0.0000000000004 SCF= 38 Eeigen=-12516.5392793015289 (Hartree) NormRD= 0.0000000000004 SCF= 39 Eeigen=-12516.5392793092087 (Hartree) NormRD= 0.0000000000004 SCF= 40 Eeigen=-12516.5392793168776 (Hartree) NormRD= 0.0000000000004 SCF= 41 Eeigen=-12516.5392793245373 (Hartree) NormRD= 0.0000000000004 SCF= 42 Eeigen=-12516.5392793321844 (Hartree) NormRD= 0.0000000000004 SCF= 43 Eeigen=-12516.5392793398332 (Hartree) NormRD= 0.0000000000004 SCF= 44 Eeigen=-12516.5392793474766 (Hartree) NormRD= 0.0000000000004 SCF= 45 Eeigen=-12516.5392793550818 (Hartree) NormRD= 0.0000000000004 SCF= 46 Eeigen=-12516.5392793626870 (Hartree) NormRD= 0.0000000000004 SCF= 47 Eeigen=-12516.5392793702649 (Hartree) NormRD= 0.0000000000004 SCF= 48 Eeigen=-12516.5392793778683 (Hartree) NormRD= 0.0000000000004 SCF= 49 Eeigen=-12516.5392793854335 (Hartree) NormRD= 0.0000000000004 SCF= 50 Eeigen=-12516.5392793930059 (Hartree) NormRD= 0.0000000000004 SCF= 51 Eeigen=-12516.5392794005511 (Hartree) NormRD= 0.0000000000004 SCF= 52 Eeigen=-12516.5392794080653 (Hartree) NormRD= 0.0000000000004 SCF= 53 Eeigen=-12516.5392794155941 (Hartree) NormRD= 0.0000000000004 SCF= 54 Eeigen=-12516.5392794231248 (Hartree) NormRD= 0.0000000000004 SCF= 55 Eeigen=-12516.5392794306317 (Hartree) NormRD= 0.0000000000004 SCF= 56 Eeigen=-12516.5392794381169 (Hartree) NormRD= 0.0000000000004 SCF= 57 Eeigen=-12516.5392794455838 (Hartree) NormRD= 0.0000000000004 SCF= 58 Eeigen=-12516.5392794530580 (Hartree) NormRD= 0.0000000000004 SCF= 59 Eeigen=-12516.5392794605032 (Hartree) NormRD= 0.0000000000004 SCF= 60 Eeigen=-12516.5392794679774 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3139.7943023642101 n= 2 l= 0 -558.8621561160364 n= 2 l= 1 -481.1308346873022 n= 3 l= 0 -133.4000734249782 n= 3 l= 1 -111.0039372281680 n= 3 l= 2 -87.6589083288330 n= 4 l= 0 -29.7698414031387 n= 4 l= 1 -22.4191967617954 n= 4 l= 2 -13.7620690993300 n= 4 l= 3 -4.1867646510211 n= 5 l= 0 -4.7959062109523 n= 5 l= 1 -2.7891565815033 n= 5 l= 2 -0.5639472425762 n= 6 l= 0 -0.3451002556235 n= 6 l= 1 -0.0818165437984 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12516.5392794679774 Ekin = 23077.6995736798235 EHart = 7833.5321930324990 Exc = -375.0589551009741 Eec = -50773.8359466835609 Etot = Ekin + EHart + Exc + Eec Etot = -20237.6631350722128 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.34510201807402 l mu 0 1 0.02830190442742 l mu 0 2 0.29271025979393 l mu 0 3 0.69559183757736 l mu 0 4 1.21961680766227 l mu 0 5 1.85105445306788 l mu 0 6 2.57330023675813 l mu 0 7 3.36989477701645 l mu 0 8 4.23714939390513 l mu 0 9 5.19123967010799 l mu 0 10 6.24935395688860 l mu 0 11 7.41490312521963 l mu 0 12 8.68513128360409 l mu 0 13 10.05891786110936 l mu 0 14 11.53652191543016 l mu 1 0 -2.78918929742440 l mu 1 1 -0.08414440365631 l mu 1 2 0.11550880537868 l mu 1 3 0.41743436818443 l mu 1 4 0.84966321451597 l mu 1 5 1.40539931595202 l mu 1 6 2.08013047211130 l mu 1 7 2.87004612646487 l mu 1 8 3.77185174458865 l mu 1 9 4.78259696625751 l mu 1 10 5.89962844238753 l mu 1 11 7.12066795306584 l mu 1 12 8.44398183496563 l mu 1 13 9.86856361332320 l mu 1 14 11.39421357267706 l mu 2 0 -0.56395255489001 l mu 2 1 0.08466449345989 l mu 2 2 0.30369271856158 l mu 2 3 0.65423111875676 l mu 2 4 1.12772393502842 l mu 2 5 1.71901248636321 l mu 2 6 2.42451875122683 l mu 2 7 3.24165907781220 l mu 2 8 4.16836553482670 l mu 2 9 5.20297827708463 l mu 2 10 6.34425581735960 l mu 2 11 7.59138060286141 l mu 2 12 8.94389693281977 l mu 2 13 10.40157434574597 l mu 2 14 11.96424103800753 l mu 3 0 0.17877494615997 l mu 3 1 0.42201402757157 l mu 3 2 0.73926496023743 l mu 3 3 1.13780415977169 l mu 3 4 1.63781421988372 l mu 3 5 2.25327505081558 l mu 3 6 2.98790307476725 l mu 3 7 3.84082123034274 l mu 3 8 4.80958031897370 l mu 3 9 5.89092640944748 l mu 3 10 7.08135155530551 l mu 3 11 8.37789787813015 l mu 3 12 9.77892081954795 l mu 3 13 11.28425667258691 l mu 3 14 12.89454690326819 l mu 4 0 0.28500129609912 l mu 4 1 0.60817735608052 l mu 4 2 1.02399889728931 l mu 4 3 1.53671893367223 l mu 4 4 2.15245987381067 l mu 4 5 2.87732463690239 l mu 4 6 3.71384033155129 l mu 4 7 4.65964648190204 l mu 4 8 5.70937472626009 l mu 4 9 6.85846909928289 l mu 4 10 8.10652737038713 l mu 4 11 9.45689979774095 l mu 4 12 10.91274153644419 l mu 4 13 12.47445503646031 l mu 4 14 14.14097059592081 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15