***************************************************** ***************************************************** 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, Sb11.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sb11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sb11.0p # 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 11.0 # 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=-4412.7774037261979 (Hartree) NormRD=30505.1614258821974 SCF= 2 Eeigen=-4414.9830222218243 (Hartree) NormRD=30478.8488229264913 SCF= 3 Eeigen=-4585.6990363860432 (Hartree) NormRD=2374.3246023776201 SCF= 4 Eeigen=-3874.6099361947631 (Hartree) NormRD=549.6641445000625 SCF= 5 Eeigen=-3901.0188784263501 (Hartree) NormRD=235.3511432086490 SCF= 6 Eeigen=-3963.8798095522761 (Hartree) NormRD= 27.1812867436012 SCF= 7 Eeigen=-3933.7016055882168 (Hartree) NormRD= 1.6379151040163 SCF= 8 Eeigen=-3948.7518801504712 (Hartree) NormRD= 0.2349995589583 SCF= 9 Eeigen=-3941.3229808750439 (Hartree) NormRD= 0.0112352901624 SCF= 10 Eeigen=-3945.2477885879543 (Hartree) NormRD= 0.0041028138601 SCF= 11 Eeigen=-3943.2078156792413 (Hartree) NormRD= 0.0003912574750 SCF= 12 Eeigen=-3944.2710432734602 (Hartree) NormRD= 0.0001681296592 SCF= 13 Eeigen=-3943.7143175994920 (Hartree) NormRD= 0.0000322571502 SCF= 14 Eeigen=-3944.0043118299945 (Hartree) NormRD= 0.0000105059085 SCF= 15 Eeigen=-3943.8525885081917 (Hartree) NormRD= 0.0000025691460 SCF= 16 Eeigen=-3943.9317170791605 (Hartree) NormRD= 0.0000007432697 SCF= 17 Eeigen=-3943.8903599800083 (Hartree) NormRD= 0.0000001958276 SCF= 18 Eeigen=-3943.9119453300941 (Hartree) NormRD= 0.0000000544405 SCF= 19 Eeigen=-3943.9006696045694 (Hartree) NormRD= 0.0000000146827 SCF= 20 Eeigen=-3943.9065567044790 (Hartree) NormRD= 0.0000000040292 SCF= 21 Eeigen=-3943.9034820080060 (Hartree) NormRD= 0.0000000010949 SCF= 22 Eeigen=-3943.9050875296830 (Hartree) NormRD= 0.0000000002992 SCF= 23 Eeigen=-3943.9042490544120 (Hartree) NormRD= 0.0000000000815 SCF= 24 Eeigen=-3943.9043800525633 (Hartree) NormRD= 0.0000000000242 SCF= 25 Eeigen=-3943.9043858670398 (Hartree) NormRD= 0.0000000000224 SCF= 26 Eeigen=-3943.9043861943769 (Hartree) NormRD= 0.0000000000223 SCF= 27 Eeigen=-3943.9043865223316 (Hartree) NormRD= 0.0000000000222 SCF= 28 Eeigen=-3943.9043868482540 (Hartree) NormRD= 0.0000000000221 SCF= 29 Eeigen=-3943.9043871747717 (Hartree) NormRD= 0.0000000000220 SCF= 30 Eeigen=-3943.9043874999447 (Hartree) NormRD= 0.0000000000219 SCF= 31 Eeigen=-3943.9043878244129 (Hartree) NormRD= 0.0000000000218 SCF= 32 Eeigen=-3943.9043881481725 (Hartree) NormRD= 0.0000000000217 SCF= 33 Eeigen=-3943.9043884712141 (Hartree) NormRD= 0.0000000000216 SCF= 34 Eeigen=-3943.9043887935604 (Hartree) NormRD= 0.0000000000215 SCF= 35 Eeigen=-3943.9043891152110 (Hartree) NormRD= 0.0000000000215 SCF= 36 Eeigen=-3943.9043894361598 (Hartree) NormRD= 0.0000000000214 SCF= 37 Eeigen=-3943.9043897564188 (Hartree) NormRD= 0.0000000000213 SCF= 38 Eeigen=-3943.9043900759762 (Hartree) NormRD= 0.0000000000212 SCF= 39 Eeigen=-3943.9043903948314 (Hartree) NormRD= 0.0000000000211 SCF= 40 Eeigen=-3943.9043907130176 (Hartree) NormRD= 0.0000000000210 SCF= 41 Eeigen=-3943.9043910304963 (Hartree) NormRD= 0.0000000000209 SCF= 42 Eeigen=-3943.9043913472829 (Hartree) NormRD= 0.0000000000208 SCF= 43 Eeigen=-3943.9043916633823 (Hartree) NormRD= 0.0000000000207 SCF= 44 Eeigen=-3943.9043919787928 (Hartree) NormRD= 0.0000000000206 SCF= 45 Eeigen=-3943.9043922935152 (Hartree) NormRD= 0.0000000000205 SCF= 46 Eeigen=-3943.9043926075506 (Hartree) NormRD= 0.0000000000205 SCF= 47 Eeigen=-3943.9043929209042 (Hartree) NormRD= 0.0000000000204 SCF= 48 Eeigen=-3943.9043932335808 (Hartree) NormRD= 0.0000000000203 SCF= 49 Eeigen=-3943.9043935455766 (Hartree) NormRD= 0.0000000000202 SCF= 50 Eeigen=-3943.9043938568975 (Hartree) NormRD= 0.0000000000201 SCF= 51 Eeigen=-3943.9043941675436 (Hartree) NormRD= 0.0000000000200 SCF= 52 Eeigen=-3943.9043944775076 (Hartree) NormRD= 0.0000000000199 SCF= 53 Eeigen=-3943.9043947867931 (Hartree) NormRD= 0.0000000000198 SCF= 54 Eeigen=-3943.9043950954206 (Hartree) NormRD= 0.0000000000198 SCF= 55 Eeigen=-3943.9043954033600 (Hartree) NormRD= 0.0000000000197 SCF= 56 Eeigen=-3943.9043957106428 (Hartree) NormRD= 0.0000000000196 SCF= 57 Eeigen=-3943.9043960172353 (Hartree) NormRD= 0.0000000000195 SCF= 58 Eeigen=-3943.9043963231893 (Hartree) NormRD= 0.0000000000194 SCF= 59 Eeigen=-3943.9043966284639 (Hartree) NormRD= 0.0000000000193 SCF= 60 Eeigen=-3943.9043969330751 (Hartree) NormRD= 0.0000000000192 SCF= 61 Eeigen=-3943.9043972370155 (Hartree) NormRD= 0.0000000000192 SCF= 62 Eeigen=-3943.9043975402997 (Hartree) NormRD= 0.0000000000191 SCF= 63 Eeigen=-3943.9043978429149 (Hartree) NormRD= 0.0000000000190 SCF= 64 Eeigen=-3943.9043981448963 (Hartree) NormRD= 0.0000000000189 SCF= 65 Eeigen=-3943.9043984462073 (Hartree) NormRD= 0.0000000000188 SCF= 66 Eeigen=-3943.9043987468708 (Hartree) NormRD= 0.0000000000187 SCF= 67 Eeigen=-3943.9043990468754 (Hartree) NormRD= 0.0000000000187 SCF= 68 Eeigen=-3943.9043993462274 (Hartree) NormRD= 0.0000000000186 SCF= 69 Eeigen=-3943.9043996449568 (Hartree) NormRD= 0.0000000000185 SCF= 70 Eeigen=-3943.9043999430010 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1112.4407370515873 n= 2 l= 0 -169.2772339198629 n= 2 l= 1 -152.0249889589077 n= 3 l= 0 -33.1887077906778 n= 3 l= 1 -27.5577505296685 n= 3 l= 2 -18.9458200754446 n= 4 l= 0 -5.4631177808221 n= 4 l= 1 -3.7383317595831 n= 4 l= 2 -1.2308010766857 n= 5 l= 0 -0.4705985400152 n= 5 l= 1 -0.1769902556037 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3943.9043999430010 Ekin = 6804.3516052871701 EHart = 2587.2114731109900 Exc = -170.0142507891556 Eec = -15701.8034067399785 Etot = Ekin + EHart + Exc + Eec Etot = -6480.2545791309740 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.47060063069062 l mu 0 1 -0.00031411116625 l mu 0 2 0.19757907426799 l mu 0 3 0.50755348711185 l mu 0 4 0.92281533402086 l mu 0 5 1.43330946914060 l mu 0 6 2.03077705918137 l mu 0 7 2.70594824757639 l mu 0 8 3.44923384557264 l mu 0 9 4.25549357080441 l mu 0 10 5.12958991969511 l mu 0 11 6.08302875733464 l mu 0 12 7.12360070954607 l mu 0 13 8.25214734709894 l mu 0 14 9.46671667698597 l mu 1 0 -0.17698949228375 l mu 1 1 0.05935831981238 l mu 1 2 0.28245054021949 l mu 1 3 0.61167600987850 l mu 1 4 1.03947127204117 l mu 1 5 1.55730437806524 l mu 1 6 2.15681177318790 l mu 1 7 2.83189712786557 l mu 1 8 3.58226670362266 l mu 1 9 4.41386627609959 l mu 1 10 5.33309801629342 l mu 1 11 6.34156884845768 l mu 1 12 7.43669749000620 l mu 1 13 8.61518572478554 l mu 1 14 9.87562675781723 l mu 2 0 -1.23080994074764 l mu 2 1 0.05667154936989 l mu 2 2 0.20624488816854 l mu 2 3 0.46368694942035 l mu 2 4 0.82523971875477 l mu 2 5 1.28412166248160 l mu 2 6 1.83816929341397 l mu 2 7 2.48550885869522 l mu 2 8 3.22475235629715 l mu 2 9 4.05490602016255 l mu 2 10 4.97513101471524 l mu 2 11 5.98461495439819 l mu 2 12 7.08254661325854 l mu 2 13 8.26814187431228 l mu 2 14 9.54069773028618 l mu 3 0 0.15096688247477 l mu 3 1 0.34759615519070 l mu 3 2 0.60082656140391 l mu 3 3 0.90846643303955 l mu 3 4 1.27454804276250 l mu 3 5 1.72523557852141 l mu 3 6 2.27388840685504 l mu 3 7 2.91949741014880 l mu 3 8 3.65906834131772 l mu 3 9 4.49076428058330 l mu 3 10 5.41380374307895 l mu 3 11 6.42790980980453 l mu 3 12 7.53290151808550 l mu 3 13 8.72849476857901 l mu 3 14 10.01424597403270 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15