***************************************************** ***************************************************** 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 # # Sb_opt.dat, Sb9.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sb9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sb9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 51 max.occupied.N 5 total.electron 51.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 500 # 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 0.700 # 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 7 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 2.20 # 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 0.5 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-4412.7773020911700 (Hartree) NormRD=30505.1620053537008 SCF= 2 Eeigen=-4414.9848898412556 (Hartree) NormRD=30478.8827823518805 SCF= 3 Eeigen=-4585.7088497342147 (Hartree) NormRD=2374.3314436790833 SCF= 4 Eeigen=-3874.6070349656879 (Hartree) NormRD=549.0926055732803 SCF= 5 Eeigen=-3900.1998874254255 (Hartree) NormRD=235.4218527383878 SCF= 6 Eeigen=-3964.0127369299530 (Hartree) NormRD= 27.2421359434606 SCF= 7 Eeigen=-3933.5644293975924 (Hartree) NormRD= 1.6370970528375 SCF= 8 Eeigen=-3948.4765191218971 (Hartree) NormRD= 0.2350871499764 SCF= 9 Eeigen=-3941.2201610452421 (Hartree) NormRD= 0.0111603537042 SCF= 10 Eeigen=-3945.0325490908372 (Hartree) NormRD= 0.0039862258819 SCF= 11 Eeigen=-3943.0747179775854 (Hartree) NormRD= 0.0003648762984 SCF= 12 Eeigen=-3944.0867558933624 (Hartree) NormRD= 0.0001557074597 SCF= 13 Eeigen=-3943.5621068993241 (Hartree) NormRD= 0.0000288075317 SCF= 14 Eeigen=-3943.8328665888444 (Hartree) NormRD= 0.0000092992698 SCF= 15 Eeigen=-3943.6925442736665 (Hartree) NormRD= 0.0000022141642 SCF= 16 Eeigen=-3943.7650351702896 (Hartree) NormRD= 0.0000006315151 SCF= 17 Eeigen=-3943.7275024018577 (Hartree) NormRD= 0.0000001627490 SCF= 18 Eeigen=-3943.7469064080042 (Hartree) NormRD= 0.0000000444832 SCF= 19 Eeigen=-3943.7368652598557 (Hartree) NormRD= 0.0000000117576 SCF= 20 Eeigen=-3943.7420582795380 (Hartree) NormRD= 0.0000000031685 SCF= 21 Eeigen=-3943.7393715771941 (Hartree) NormRD= 0.0000000008444 SCF= 22 Eeigen=-3943.7407612687830 (Hartree) NormRD= 0.0000000002265 SCF= 23 Eeigen=-3943.7401542036446 (Hartree) NormRD= 0.0000000000179 SCF= 24 Eeigen=-3943.7401928520776 (Hartree) NormRD= 0.0000000000090 SCF= 25 Eeigen=-3943.7401933424794 (Hartree) NormRD= 0.0000000000089 SCF= 26 Eeigen=-3943.7401935464782 (Hartree) NormRD= 0.0000000000089 SCF= 27 Eeigen=-3943.7401937500322 (Hartree) NormRD= 0.0000000000088 SCF= 28 Eeigen=-3943.7401939531514 (Hartree) NormRD= 0.0000000000088 SCF= 29 Eeigen=-3943.7401941558219 (Hartree) NormRD= 0.0000000000088 SCF= 30 Eeigen=-3943.7401943580594 (Hartree) NormRD= 0.0000000000087 SCF= 31 Eeigen=-3943.7401945598422 (Hartree) NormRD= 0.0000000000087 SCF= 32 Eeigen=-3943.7401947612079 (Hartree) NormRD= 0.0000000000086 SCF= 33 Eeigen=-3943.7401949621340 (Hartree) NormRD= 0.0000000000086 SCF= 34 Eeigen=-3943.7401951626180 (Hartree) NormRD= 0.0000000000086 SCF= 35 Eeigen=-3943.7401953626663 (Hartree) NormRD= 0.0000000000085 SCF= 36 Eeigen=-3943.7401955622868 (Hartree) NormRD= 0.0000000000085 SCF= 37 Eeigen=-3943.7401957614670 (Hartree) NormRD= 0.0000000000085 SCF= 38 Eeigen=-3943.7401959602194 (Hartree) NormRD= 0.0000000000084 SCF= 39 Eeigen=-3943.7401961585410 (Hartree) NormRD= 0.0000000000084 SCF= 40 Eeigen=-3943.7401963564371 (Hartree) NormRD= 0.0000000000084 SCF= 41 Eeigen=-3943.7401965539043 (Hartree) NormRD= 0.0000000000083 SCF= 42 Eeigen=-3943.7401967509404 (Hartree) NormRD= 0.0000000000083 SCF= 43 Eeigen=-3943.7401969475463 (Hartree) NormRD= 0.0000000000082 SCF= 44 Eeigen=-3943.7401971437312 (Hartree) NormRD= 0.0000000000082 SCF= 45 Eeigen=-3943.7401973394913 (Hartree) NormRD= 0.0000000000082 SCF= 46 Eeigen=-3943.7401975348189 (Hartree) NormRD= 0.0000000000081 SCF= 47 Eeigen=-3943.7401977297268 (Hartree) NormRD= 0.0000000000081 SCF= 48 Eeigen=-3943.7401979242236 (Hartree) NormRD= 0.0000000000081 SCF= 49 Eeigen=-3943.7401981182816 (Hartree) NormRD= 0.0000000000080 SCF= 50 Eeigen=-3943.7401983119462 (Hartree) NormRD= 0.0000000000080 SCF= 51 Eeigen=-3943.7401985051647 (Hartree) NormRD= 0.0000000000080 SCF= 52 Eeigen=-3943.7401986979671 (Hartree) NormRD= 0.0000000000079 SCF= 53 Eeigen=-3943.7401988903539 (Hartree) NormRD= 0.0000000000079 SCF= 54 Eeigen=-3943.7401990823164 (Hartree) NormRD= 0.0000000000079 SCF= 55 Eeigen=-3943.7401992738655 (Hartree) NormRD= 0.0000000000078 SCF= 56 Eeigen=-3943.7401994650122 (Hartree) NormRD= 0.0000000000078 SCF= 57 Eeigen=-3943.7401996557369 (Hartree) NormRD= 0.0000000000078 SCF= 58 Eeigen=-3943.7401998460582 (Hartree) NormRD= 0.0000000000077 SCF= 59 Eeigen=-3943.7402000359489 (Hartree) NormRD= 0.0000000000077 SCF= 60 Eeigen=-3943.7402002254357 (Hartree) NormRD= 0.0000000000077 SCF= 61 Eeigen=-3943.7402004145019 (Hartree) NormRD= 0.0000000000076 SCF= 62 Eeigen=-3943.7402006031684 (Hartree) NormRD= 0.0000000000076 SCF= 63 Eeigen=-3943.7402007914307 (Hartree) NormRD= 0.0000000000076 SCF= 64 Eeigen=-3943.7402009792750 (Hartree) NormRD= 0.0000000000075 SCF= 65 Eeigen=-3943.7402011667182 (Hartree) NormRD= 0.0000000000075 SCF= 66 Eeigen=-3943.7402013537599 (Hartree) NormRD= 0.0000000000075 SCF= 67 Eeigen=-3943.7402015403877 (Hartree) NormRD= 0.0000000000074 SCF= 68 Eeigen=-3943.7402017266240 (Hartree) NormRD= 0.0000000000074 SCF= 69 Eeigen=-3943.7402019124393 (Hartree) NormRD= 0.0000000000074 SCF= 70 Eeigen=-3943.7402020978552 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1112.4420342958506 n= 2 l= 0 -169.2742000727133 n= 2 l= 1 -152.0214447250196 n= 3 l= 0 -33.1852879141250 n= 3 l= 1 -27.5542338885445 n= 3 l= 2 -18.9422999981811 n= 4 l= 0 -5.4596560163011 n= 4 l= 1 -3.7348538007489 n= 4 l= 2 -1.2273517570178 n= 5 l= 0 -0.4677758176231 n= 5 l= 1 -0.1741939422541 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3943.7402020978552 Ekin = 6804.3879917774075 EHart = 2587.3872333123027 Exc = -170.0288072126255 Eec = -15702.0101367034240 Etot = Ekin + EHart + Exc + Eec Etot = -6480.2637188263398 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.46777836645886 l mu 0 1 0.03112870201010 l mu 0 2 0.35479838969629 l mu 0 3 0.85044127361537 l mu 0 4 1.49472343787874 l mu 0 5 2.26754509962167 l mu 0 6 3.14699558548061 l mu 0 7 4.11582022718630 l mu 0 8 5.17902605200358 l mu 0 9 6.36069784145774 l mu 0 10 7.67536845972713 l mu 0 11 9.12192333546827 l mu 0 12 10.69672400342022 l mu 0 13 12.39928791850703 l mu 0 14 14.22998960826902 l mu 1 0 -0.17419356697921 l mu 1 1 0.11781729640191 l mu 1 2 0.47796718136579 l mu 1 3 0.99424552613813 l mu 1 4 1.64850233062437 l mu 1 5 2.42151613946507 l mu 1 6 3.30323084367727 l mu 1 7 4.30136382434923 l mu 1 8 5.43100312995603 l mu 1 9 6.69616680925880 l mu 1 10 8.09041435534808 l mu 1 11 9.60790535975701 l mu 1 12 11.24901392302091 l mu 1 13 13.01723795214083 l mu 1 14 14.91381564376406 l mu 2 0 -1.22736064169367 l mu 2 1 0.08358416996558 l mu 2 2 0.32196728058767 l mu 2 3 0.73198147570480 l mu 2 4 1.29531389869149 l mu 2 5 2.00578081169455 l mu 2 6 2.85909896273063 l mu 2 7 3.85239887097252 l mu 2 8 4.98361834347775 l mu 2 9 6.25085725593970 l mu 2 10 7.65223474712983 l mu 2 11 9.18599328295617 l mu 2 12 10.85070102001302 l mu 2 13 12.64541934613838 l mu 2 14 14.56973213025498 l mu 3 0 0.21778681837463 l mu 3 1 0.49503001152837 l mu 3 2 0.84657641265785 l mu 3 3 1.27589913109040 l mu 3 4 1.83035573609742 l mu 3 5 2.53568890427023 l mu 3 6 3.38856715392856 l mu 3 7 4.38381433739766 l mu 3 8 5.51917706867169 l mu 3 9 6.79398473090805 l mu 3 10 8.20778625960486 l mu 3 11 9.75976629059349 l mu 3 12 11.44867069184254 l mu 3 13 13.27293615026649 l mu 3 14 15.23085029123110 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15