***************************************************** ***************************************************** 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 # # Sn_opt.dat, Sn7a_1.pao # # # Sndia_opt.dat, Sn7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sn7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sn7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 50 max.occupied.N 5 total.electron 50.0 valence.electron 14.0 # # 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 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 0.700 # 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 6 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 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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=-4214.8888685955708 (Hartree) NormRD=27996.6604359750017 SCF= 2 Eeigen=-4217.0970560673695 (Hartree) NormRD=27973.2881519077237 SCF= 3 Eeigen=-4379.3744885405877 (Hartree) NormRD=2271.3020851037913 SCF= 4 Eeigen=-3658.7937887658250 (Hartree) NormRD=510.8773278354259 SCF= 5 Eeigen=-3638.3880486347407 (Hartree) NormRD=275.1989732778925 SCF= 6 Eeigen=-3795.5683449322282 (Hartree) NormRD= 39.9349056798248 SCF= 7 Eeigen=-3725.8857136641686 (Hartree) NormRD= 1.7696356264537 SCF= 8 Eeigen=-3759.1792183269231 (Hartree) NormRD= 0.5641579872127 SCF= 9 Eeigen=-3739.4884108832307 (Hartree) NormRD= 0.0459125655341 SCF= 10 Eeigen=-3750.6509017930794 (Hartree) NormRD= 0.0249085671892 SCF= 11 Eeigen=-3744.2924599274015 (Hartree) NormRD= 0.0055500433747 SCF= 12 Eeigen=-3747.9119751592011 (Hartree) NormRD= 0.0021466889953 SCF= 13 Eeigen=-3745.8440586907477 (Hartree) NormRD= 0.0006354472669 SCF= 14 Eeigen=-3747.0224017566138 (Hartree) NormRD= 0.0002167014543 SCF= 15 Eeigen=-3746.3496524404109 (Hartree) NormRD= 0.0000688341180 SCF= 16 Eeigen=-3746.7332830628861 (Hartree) NormRD= 0.0000226817501 SCF= 17 Eeigen=-3746.5143615484435 (Hartree) NormRD= 0.0000073356146 SCF= 18 Eeigen=-3746.6392387252317 (Hartree) NormRD= 0.0000023953334 SCF= 19 Eeigen=-3746.5679896990155 (Hartree) NormRD= 0.0000007783258 SCF= 20 Eeigen=-3746.6086358346697 (Hartree) NormRD= 0.0000002535429 SCF= 21 Eeigen=-3746.5854463652277 (Hartree) NormRD= 0.0000000824866 SCF= 22 Eeigen=-3746.5986759073776 (Hartree) NormRD= 0.0000000268539 SCF= 23 Eeigen=-3746.5911282886250 (Hartree) NormRD= 0.0000000087397 SCF= 24 Eeigen=-3746.5954343794442 (Hartree) NormRD= 0.0000000028448 SCF= 25 Eeigen=-3746.5929777147267 (Hartree) NormRD= 0.0000000009259 SCF= 26 Eeigen=-3746.5943792524913 (Hartree) NormRD= 0.0000000003014 SCF= 27 Eeigen=-3746.5936389297976 (Hartree) NormRD= 0.0000000000621 SCF= 28 Eeigen=-3746.5937402476911 (Hartree) NormRD= 0.0000000000196 SCF= 29 Eeigen=-3746.5937437853995 (Hartree) NormRD= 0.0000000000186 SCF= 30 Eeigen=-3746.5937440688963 (Hartree) NormRD= 0.0000000000185 SCF= 31 Eeigen=-3746.5937443517455 (Hartree) NormRD= 0.0000000000184 SCF= 32 Eeigen=-3746.5937446339703 (Hartree) NormRD= 0.0000000000183 SCF= 33 Eeigen=-3746.5937449155404 (Hartree) NormRD= 0.0000000000182 SCF= 34 Eeigen=-3746.5937451964951 (Hartree) NormRD= 0.0000000000182 SCF= 35 Eeigen=-3746.5937454768205 (Hartree) NormRD= 0.0000000000181 SCF= 36 Eeigen=-3746.5937457565255 (Hartree) NormRD= 0.0000000000180 SCF= 37 Eeigen=-3746.5937460355926 (Hartree) NormRD= 0.0000000000179 SCF= 38 Eeigen=-3746.5937463140240 (Hartree) NormRD= 0.0000000000178 SCF= 39 Eeigen=-3746.5937465918510 (Hartree) NormRD= 0.0000000000177 SCF= 40 Eeigen=-3746.5937468690413 (Hartree) NormRD= 0.0000000000177 SCF= 41 Eeigen=-3746.5937471456082 (Hartree) NormRD= 0.0000000000176 SCF= 42 Eeigen=-3746.5937474215552 (Hartree) NormRD= 0.0000000000175 SCF= 43 Eeigen=-3746.5937476968747 (Hartree) NormRD= 0.0000000000174 SCF= 44 Eeigen=-3746.5937479715894 (Hartree) NormRD= 0.0000000000174 SCF= 45 Eeigen=-3746.5937482456857 (Hartree) NormRD= 0.0000000000173 SCF= 46 Eeigen=-3746.5937485191771 (Hartree) NormRD= 0.0000000000172 SCF= 47 Eeigen=-3746.5937487920464 (Hartree) NormRD= 0.0000000000171 SCF= 48 Eeigen=-3746.5937490642950 (Hartree) NormRD= 0.0000000000170 SCF= 49 Eeigen=-3746.5937493359370 (Hartree) NormRD= 0.0000000000170 SCF= 50 Eeigen=-3746.5937496069769 (Hartree) NormRD= 0.0000000000169 SCF= 51 Eeigen=-3746.5937498774088 (Hartree) NormRD= 0.0000000000168 SCF= 52 Eeigen=-3746.5937501472290 (Hartree) NormRD= 0.0000000000167 SCF= 53 Eeigen=-3746.5937504164444 (Hartree) NormRD= 0.0000000000167 SCF= 54 Eeigen=-3746.5937506850551 (Hartree) NormRD= 0.0000000000166 SCF= 55 Eeigen=-3746.5937509530736 (Hartree) NormRD= 0.0000000000165 SCF= 56 Eeigen=-3746.5937512204737 (Hartree) NormRD= 0.0000000000164 SCF= 57 Eeigen=-3746.5937514872876 (Hartree) NormRD= 0.0000000000164 SCF= 58 Eeigen=-3746.5937517535012 (Hartree) NormRD= 0.0000000000163 SCF= 59 Eeigen=-3746.5937520191246 (Hartree) NormRD= 0.0000000000162 SCF= 60 Eeigen=-3746.5937522841486 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1065.0413216791126 n= 2 l= 0 -160.7543844903065 n= 2 l= 1 -144.3578175904771 n= 3 l= 0 -30.9979713213513 n= 3 l= 1 -25.6331946185074 n= 3 l= 2 -17.3568941363796 n= 4 l= 0 -4.8858738755344 n= 4 l= 1 -3.2641598581971 n= 4 l= 2 -0.9192239221420 n= 5 l= 0 -0.3634347077548 n= 5 l= 1 -0.1077835738618 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3746.5937522841486 Ekin = 6472.7802605840125 EHart = 2478.7755721803960 Exc = -164.7151353513206 Eec = -14962.9398124131258 Etot = Ekin + EHart + Exc + Eec Etot = -6176.0991150000382 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.36343693681630 l mu 0 1 0.16469038223851 l mu 0 2 0.78628169417836 l mu 0 3 1.66947636935659 l mu 0 4 2.74565390712648 l mu 0 5 3.95645265324012 l mu 0 6 5.30793828823230 l mu 0 7 6.86355051673967 l mu 0 8 8.64456398435110 l mu 0 9 10.64232328582914 l mu 0 10 12.85456434367661 l mu 0 11 15.28059036539361 l mu 0 12 17.91794376559107 l mu 0 13 20.76638368496079 l mu 0 14 23.82681847369187 l mu 1 0 -0.10778608326779 l mu 1 1 0.31467210699951 l mu 1 2 0.96925880079676 l mu 1 3 1.83531024005424 l mu 1 4 2.84670863300122 l mu 1 5 4.05064516520041 l mu 1 6 5.51683128820594 l mu 1 7 7.22077724910322 l mu 1 8 9.12253703341593 l mu 1 9 11.22363746060550 l mu 1 10 13.54297225855786 l mu 1 11 16.07922902240865 l mu 1 12 18.82306588324121 l mu 1 13 21.77646071498907 l mu 1 14 24.94385737188871 l mu 2 0 -0.91923211287369 l mu 2 1 0.16652356610398 l mu 2 2 0.62877733049984 l mu 2 3 1.37128185528079 l mu 2 4 2.36720784319906 l mu 2 5 3.60530383117460 l mu 2 6 5.07967602622927 l mu 2 7 6.78498826668014 l mu 2 8 8.71613836050309 l mu 2 9 10.86891078999046 l mu 2 10 13.24054314317932 l mu 2 11 15.82982284215857 l mu 2 12 18.63662703622781 l mu 2 13 21.66105665481372 l mu 2 14 24.90266250409697 l mu 3 0 0.35315487391247 l mu 3 1 0.79534705363273 l mu 3 2 1.34596122817584 l mu 3 3 2.07363925228053 l mu 3 4 3.05436306086499 l mu 3 5 4.28667014030446 l mu 3 6 5.76215442382571 l mu 3 7 7.47802803498537 l mu 3 8 9.43209059022276 l mu 3 9 11.62113260949654 l mu 3 10 14.04100154427826 l mu 3 11 16.68695019532072 l mu 3 12 19.55426451632729 l mu 3 13 22.63918442282310 l mu 3 14 25.93972199225062 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15