***************************************************** ***************************************************** 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 1 # # Bi_opt.dat, Bi12.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Bi12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Bi12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 83 max.occupied.N 6 total.electron 83.0 valence.electron 15.0 # # 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 70 # 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 0.350 # 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 0 5 2 1.10 0.0 1 5 3 1.90 0.2 2 6 0 2.00 0.0 3 6 1 2.20 0.0 4 7 0 2.20 -1.0 5 7 1 2.80 0.2 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 80 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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=-17613.0228265880214 (Hartree) NormRD=299521.5572869148455 SCF= 2 Eeigen=-14897.0114254626460 (Hartree) NormRD=310397.8737716415781 SCF= 3 Eeigen=-14378.1140743165524 (Hartree) NormRD=286624.9450779592735 SCF= 4 Eeigen=-14377.5003678451121 (Hartree) NormRD=278953.2459454428172 SCF= 5 Eeigen=-14702.6151462175785 (Hartree) NormRD=112043.3854600962077 SCF= 6 Eeigen=-13884.0081115311732 (Hartree) NormRD=43622.1552105537776 SCF= 7 Eeigen=-13618.2202302455935 (Hartree) NormRD=17460.7884445658055 SCF= 8 Eeigen=-13444.8124903153748 (Hartree) NormRD=7080.7478342934146 SCF= 9 Eeigen=-13379.1741260421677 (Hartree) NormRD=2880.4097681288181 SCF= 10 Eeigen=-13359.9075976114291 (Hartree) NormRD=1175.9713137954520 SCF= 11 Eeigen=-13356.7738912061068 (Hartree) NormRD=481.9711651239878 SCF= 12 Eeigen=-13357.7979969227472 (Hartree) NormRD=198.2913863470379 SCF= 13 Eeigen=-13359.2870660140561 (Hartree) NormRD= 81.8655288499244 SCF= 14 Eeigen=-13360.4260722428771 (Hartree) NormRD= 33.9008247292765 SCF= 15 Eeigen=-13361.1646586154984 (Hartree) NormRD= 14.0741696541684 SCF= 16 Eeigen=-13361.6020836318967 (Hartree) NormRD= 5.8552818812281 SCF= 17 Eeigen=-13361.8420766986983 (Hartree) NormRD= 2.4401648457510 SCF= 18 Eeigen=-13361.9632520923587 (Hartree) NormRD= 1.0183462116678 SCF= 19 Eeigen=-13362.0177485264667 (Hartree) NormRD= 0.4254591562584 SCF= 20 Eeigen=-13362.0372912395687 (Hartree) NormRD= 0.1779128983823 SCF= 21 Eeigen=-13362.0399648400307 (Hartree) NormRD= 0.0744495480757 SCF= 22 Eeigen=-13362.0354983530997 (Hartree) NormRD= 0.0311712373159 SCF= 23 Eeigen=-13362.0288063485568 (Hartree) NormRD= 0.0130565275480 SCF= 24 Eeigen=-13362.0221630000506 (Hartree) NormRD= 0.0054706315085 SCF= 25 Eeigen=-13362.0164654821601 (Hartree) NormRD= 0.0022926949927 SCF= 26 Eeigen=-13362.0119372176632 (Hartree) NormRD= 0.0009610016493 SCF= 27 Eeigen=-13362.0085028800440 (Hartree) NormRD= 0.0004028531793 SCF= 28 Eeigen=-13362.0059811056854 (Hartree) NormRD= 0.0001688866031 SCF= 29 Eeigen=-13362.0041669644561 (Hartree) NormRD= 0.0000708033337 SCF= 30 Eeigen=-13362.0028878717112 (Hartree) NormRD= 0.0000296831934 SCF= 31 Eeigen=-13362.0019975673149 (Hartree) NormRD= 0.0000124439023 SCF= 32 Eeigen=-13362.0013844800724 (Hartree) NormRD= 0.0000052165640 SCF= 33 Eeigen=-13362.0009659935058 (Hartree) NormRD= 0.0000021866994 SCF= 34 Eeigen=-13362.0006825215405 (Hartree) NormRD= 0.0000009165719 SCF= 35 Eeigen=-13362.0004918737395 (Hartree) NormRD= 0.0000003841620 SCF= 36 Eeigen=-13362.0003641780022 (Hartree) NormRD= 0.0000001610018 SCF= 37 Eeigen=-13362.0002791389925 (Hartree) NormRD= 0.0000000674706 SCF= 38 Eeigen=-13362.0002227059958 (Hartree) NormRD= 0.0000000282726 SCF= 39 Eeigen=-13362.0001853881422 (Hartree) NormRD= 0.0000000118463 SCF= 40 Eeigen=-13362.0001607910035 (Hartree) NormRD= 0.0000000049633 SCF= 41 Eeigen=-13362.0001446249407 (Hartree) NormRD= 0.0000000020793 SCF= 42 Eeigen=-13362.0001340284343 (Hartree) NormRD= 0.0000000008711 SCF= 43 Eeigen=-13362.0001270995344 (Hartree) NormRD= 0.0000000003649 SCF= 44 Eeigen=-13362.0001231614679 (Hartree) NormRD= 0.0000000001751 SCF= 45 Eeigen=-13362.0001221611838 (Hartree) NormRD= 0.0000000001380 SCF= 46 Eeigen=-13362.0001220055219 (Hartree) NormRD= 0.0000000001326 SCF= 47 Eeigen=-13362.0001219844544 (Hartree) NormRD= 0.0000000001319 SCF= 48 Eeigen=-13362.0001219766746 (Hartree) NormRD= 0.0000000001317 SCF= 49 Eeigen=-13362.0001219688747 (Hartree) NormRD= 0.0000000001314 SCF= 50 Eeigen=-13362.0001219610531 (Hartree) NormRD= 0.0000000001311 SCF= 51 Eeigen=-13362.0001219532915 (Hartree) NormRD= 0.0000000001309 SCF= 52 Eeigen=-13362.0001219454880 (Hartree) NormRD= 0.0000000001306 SCF= 53 Eeigen=-13362.0001219377245 (Hartree) NormRD= 0.0000000001303 SCF= 54 Eeigen=-13362.0001219299866 (Hartree) NormRD= 0.0000000001301 SCF= 55 Eeigen=-13362.0001219222377 (Hartree) NormRD= 0.0000000001298 SCF= 56 Eeigen=-13362.0001219144433 (Hartree) NormRD= 0.0000000001295 SCF= 57 Eeigen=-13362.0001219067162 (Hartree) NormRD= 0.0000000001293 SCF= 58 Eeigen=-13362.0001218989364 (Hartree) NormRD= 0.0000000001290 SCF= 59 Eeigen=-13362.0001218912439 (Hartree) NormRD= 0.0000000001288 SCF= 60 Eeigen=-13362.0001218835332 (Hartree) NormRD= 0.0000000001285 SCF= 61 Eeigen=-13362.0001218757916 (Hartree) NormRD= 0.0000000001282 SCF= 62 Eeigen=-13362.0001218680773 (Hartree) NormRD= 0.0000000001280 SCF= 63 Eeigen=-13362.0001218603811 (Hartree) NormRD= 0.0000000001277 SCF= 64 Eeigen=-13362.0001218526977 (Hartree) NormRD= 0.0000000001275 SCF= 65 Eeigen=-13362.0001218449943 (Hartree) NormRD= 0.0000000001272 SCF= 66 Eeigen=-13362.0001218373018 (Hartree) NormRD= 0.0000000001270 SCF= 67 Eeigen=-13362.0001218296529 (Hartree) NormRD= 0.0000000001267 SCF= 68 Eeigen=-13362.0001218220041 (Hartree) NormRD= 0.0000000001265 SCF= 69 Eeigen=-13362.0001218143170 (Hartree) NormRD= 0.0000000001262 SCF= 70 Eeigen=-13362.0001218066936 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3324.4714871583328 n= 2 l= 0 -597.1170750429135 n= 2 l= 1 -511.3114726343734 n= 3 l= 0 -144.1475681097835 n= 3 l= 1 -119.6080112253016 n= 3 l= 2 -94.8020411418008 n= 4 l= 0 -33.0871682034485 n= 4 l= 1 -25.0363266428194 n= 4 l= 2 -15.7873636906612 n= 4 l= 3 -5.6087458924431 n= 5 l= 0 -5.7825961981065 n= 5 l= 1 -3.5201527231189 n= 5 l= 2 -0.9952127911953 n= 6 l= 0 -0.5302223287914 n= 6 l= 1 -0.1678298798283 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13362.0001218066936 Ekin = 24732.3470476108087 EHart = 8276.2689014022544 Exc = -390.9052163031208 Eec = -54138.8485265765703 Etot = Ekin + EHart + Exc + Eec Etot = -21521.1377938666265 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.53022555394087 l mu 0 1 -0.01414418014982 l mu 0 2 0.14547258987544 l mu 0 3 0.39758994041854 l mu 0 4 0.74067360933157 l mu 0 5 1.16661483840660 l mu 0 6 1.66998405289445 l mu 0 7 2.24515490757921 l mu 0 8 2.88553801747356 l mu 0 9 3.58424447487577 l mu 0 10 4.33673055826557 l mu 0 11 5.14444850309692 l mu 0 12 6.01467992269000 l mu 0 13 6.95479380602917 l mu 0 14 7.96788923212304 l mu 1 0 -0.16782960789942 l mu 1 1 0.04570470527527 l mu 1 2 0.23056467983411 l mu 1 3 0.50616519774876 l mu 1 4 0.86631773314170 l mu 1 5 1.30477326546658 l mu 1 6 1.81523731830190 l mu 1 7 2.39216939538699 l mu 1 8 3.03244388887618 l mu 1 9 3.73715763783451 l mu 1 10 4.51040428279373 l mu 1 11 5.35543239883012 l mu 1 12 6.27256568872849 l mu 1 13 7.26034124621954 l mu 1 14 8.31758118817558 l mu 2 0 -0.99520204417595 l mu 2 1 0.04884627506855 l mu 2 2 0.17897077496846 l mu 2 3 0.39850306635451 l mu 2 4 0.70662578016085 l mu 2 5 1.09727228774825 l mu 2 6 1.56843362862068 l mu 2 7 2.11843344138256 l mu 2 8 2.74587367446875 l mu 2 9 3.44966704141197 l mu 2 10 4.22890906982722 l mu 2 11 5.08279361696587 l mu 2 12 6.01058933149052 l mu 2 13 7.01163975798340 l mu 2 14 8.08537284462859 l mu 3 0 0.12625333778286 l mu 3 1 0.29006081752461 l mu 3 2 0.50131888452404 l mu 3 3 0.76670967944448 l mu 3 4 1.09791378329937 l mu 3 5 1.50676366321234 l mu 3 6 1.99645079868974 l mu 3 7 2.56623388668934 l mu 3 8 3.21507640192693 l mu 3 9 3.94203504770948 l mu 3 10 4.74618408773118 l mu 3 11 5.62653893541601 l mu 3 12 6.58203136316854 l mu 3 13 7.61156973932791 l mu 3 14 8.71416419606150 l mu 4 0 0.20135556986474 l mu 4 1 0.42123722783619 l mu 4 2 0.70557750800854 l mu 4 3 1.05554206124336 l mu 4 4 1.47522448175952 l mu 4 5 1.96734972444197 l mu 4 6 2.53499573734233 l mu 4 7 3.17975368422102 l mu 4 8 3.90120491266226 l mu 4 9 4.69772278882659 l mu 4 10 5.56746963885970 l mu 4 11 6.50905756368658 l mu 4 12 7.52167291879286 l mu 4 13 8.60483028359109 l mu 4 14 9.75820906921795 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15