***************************************************** ***************************************************** 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 3 # # Pb_opt.dat, Pb12a_1.pao # # # Pbfcc_opt.dat, Pb12b_1.pao # # # Pb2_opt.dat, Pb12c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pb12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pb12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 82 max.occupied.N 6 total.electron 82.0 valence.electron 14.0 # # 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 0.600 # 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 1.70 # default=smallest_cutoff_vps local.origin.ratio 1.70 # 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 20 # 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=-16991.3783818207921 (Hartree) NormRD=281280.6350915824296 SCF= 2 Eeigen=-14418.1916299202039 (Hartree) NormRD=291968.2607299523079 SCF= 3 Eeigen=-13958.3316770948695 (Hartree) NormRD=270004.0249140878441 SCF= 4 Eeigen=-13958.0807412513113 (Hartree) NormRD=262587.6148614465492 SCF= 5 Eeigen=-14467.7487874957042 (Hartree) NormRD=62808.4231105983126 SCF= 6 Eeigen=-12821.8210088498709 (Hartree) NormRD=9154.7326860861485 SCF= 7 Eeigen=-13084.5803109432109 (Hartree) NormRD=1302.6640779081133 SCF= 8 Eeigen=-12930.6862754263129 (Hartree) NormRD=205.8063891491355 SCF= 9 Eeigen=-12966.3444670098525 (Hartree) NormRD= 30.8417051857964 SCF= 10 Eeigen=-12928.3476967012484 (Hartree) NormRD= 4.5901376456774 SCF= 11 Eeigen=-12939.8306032657256 (Hartree) NormRD= 0.7347798846716 SCF= 12 Eeigen=-12933.2640800994486 (Hartree) NormRD= 0.1112219668399 SCF= 13 Eeigen=-12935.7161475705088 (Hartree) NormRD= 0.0179533866608 SCF= 14 Eeigen=-12934.4671898306569 (Hartree) NormRD= 0.0027153209087 SCF= 15 Eeigen=-12934.9647555955453 (Hartree) NormRD= 0.0004433129844 SCF= 16 Eeigen=-12934.7217490065595 (Hartree) NormRD= 0.0000666690704 SCF= 17 Eeigen=-12934.8214612376960 (Hartree) NormRD= 0.0000110552501 SCF= 18 Eeigen=-12934.7738908322281 (Hartree) NormRD= 0.0000016487979 SCF= 19 Eeigen=-12934.7937942945482 (Hartree) NormRD= 0.0000002791174 SCF= 20 Eeigen=-12934.7844601351298 (Hartree) NormRD= 0.0000000412291 SCF= 21 Eeigen=-12934.7884252567037 (Hartree) NormRD= 0.0000000071681 SCF= 22 Eeigen=-12934.7865907418236 (Hartree) NormRD= 0.0000000010492 SCF= 23 Eeigen=-12934.7873801770384 (Hartree) NormRD= 0.0000000001885 SCF= 24 Eeigen=-12934.7870190333360 (Hartree) NormRD= 0.0000000000274 SCF= 25 Eeigen=-12934.7870486582724 (Hartree) NormRD= 0.0000000000202 SCF= 26 Eeigen=-12934.7870492486381 (Hartree) NormRD= 0.0000000000201 SCF= 27 Eeigen=-12934.7870494373947 (Hartree) NormRD= 0.0000000000200 SCF= 28 Eeigen=-12934.7870496257419 (Hartree) NormRD= 0.0000000000200 SCF= 29 Eeigen=-12934.7870498136053 (Hartree) NormRD= 0.0000000000199 SCF= 30 Eeigen=-12934.7870500010540 (Hartree) NormRD= 0.0000000000199 SCF= 31 Eeigen=-12934.7870501879988 (Hartree) NormRD= 0.0000000000198 SCF= 32 Eeigen=-12934.7870503745125 (Hartree) NormRD= 0.0000000000198 SCF= 33 Eeigen=-12934.7870505605570 (Hartree) NormRD= 0.0000000000197 SCF= 34 Eeigen=-12934.7870507461939 (Hartree) NormRD= 0.0000000000197 SCF= 35 Eeigen=-12934.7870509313689 (Hartree) NormRD= 0.0000000000196 SCF= 36 Eeigen=-12934.7870511160854 (Hartree) NormRD= 0.0000000000196 SCF= 37 Eeigen=-12934.7870513003018 (Hartree) NormRD= 0.0000000000196 SCF= 38 Eeigen=-12934.7870514841270 (Hartree) NormRD= 0.0000000000195 SCF= 39 Eeigen=-12934.7870516675121 (Hartree) NormRD= 0.0000000000195 SCF= 40 Eeigen=-12934.7870518504042 (Hartree) NormRD= 0.0000000000194 SCF= 41 Eeigen=-12934.7870520329307 (Hartree) NormRD= 0.0000000000194 SCF= 42 Eeigen=-12934.7870522149569 (Hartree) NormRD= 0.0000000000193 SCF= 43 Eeigen=-12934.7870523965630 (Hartree) NormRD= 0.0000000000193 SCF= 44 Eeigen=-12934.7870525777289 (Hartree) NormRD= 0.0000000000192 SCF= 45 Eeigen=-12934.7870527584164 (Hartree) NormRD= 0.0000000000192 SCF= 46 Eeigen=-12934.7870529386746 (Hartree) NormRD= 0.0000000000191 SCF= 47 Eeigen=-12934.7870531185217 (Hartree) NormRD= 0.0000000000191 SCF= 48 Eeigen=-12934.7870532979014 (Hartree) NormRD= 0.0000000000191 SCF= 49 Eeigen=-12934.7870534768790 (Hartree) NormRD= 0.0000000000190 SCF= 50 Eeigen=-12934.7870536554456 (Hartree) NormRD= 0.0000000000190 SCF= 51 Eeigen=-12934.7870538335446 (Hartree) NormRD= 0.0000000000189 SCF= 52 Eeigen=-12934.7870540112108 (Hartree) NormRD= 0.0000000000189 SCF= 53 Eeigen=-12934.7870541884477 (Hartree) NormRD= 0.0000000000188 SCF= 54 Eeigen=-12934.7870543652189 (Hartree) NormRD= 0.0000000000188 SCF= 55 Eeigen=-12934.7870545416135 (Hartree) NormRD= 0.0000000000187 SCF= 56 Eeigen=-12934.7870547175826 (Hartree) NormRD= 0.0000000000187 SCF= 57 Eeigen=-12934.7870548930987 (Hartree) NormRD= 0.0000000000187 SCF= 58 Eeigen=-12934.7870550682219 (Hartree) NormRD= 0.0000000000186 SCF= 59 Eeigen=-12934.7870552428831 (Hartree) NormRD= 0.0000000000186 SCF= 60 Eeigen=-12934.7870554171386 (Hartree) NormRD= 0.0000000000185 SCF= 61 Eeigen=-12934.7870555909794 (Hartree) NormRD= 0.0000000000185 SCF= 62 Eeigen=-12934.7870557643710 (Hartree) NormRD= 0.0000000000184 SCF= 63 Eeigen=-12934.7870559373587 (Hartree) NormRD= 0.0000000000184 SCF= 64 Eeigen=-12934.7870561099407 (Hartree) NormRD= 0.0000000000183 SCF= 65 Eeigen=-12934.7870562820754 (Hartree) NormRD= 0.0000000000183 SCF= 66 Eeigen=-12934.7870564537970 (Hartree) NormRD= 0.0000000000183 SCF= 67 Eeigen=-12934.7870566251604 (Hartree) NormRD= 0.0000000000182 SCF= 68 Eeigen=-12934.7870567960417 (Hartree) NormRD= 0.0000000000182 SCF= 69 Eeigen=-12934.7870569665265 (Hartree) NormRD= 0.0000000000181 SCF= 70 Eeigen=-12934.7870571366493 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3231.2165925063664 n= 2 l= 0 -577.7571044510316 n= 2 l= 1 -496.0867043647301 n= 3 l= 0 -138.7008332430742 n= 3 l= 1 -115.2579695776995 n= 3 l= 2 -91.1923907370663 n= 4 l= 0 -31.4026493310860 n= 4 l= 1 -23.7099230278170 n= 4 l= 2 -14.7604694888500 n= 4 l= 3 -4.8846547316387 n= 5 l= 0 -5.2829277601142 n= 5 l= 1 -3.1516267894862 n= 5 l= 2 -0.7778472440041 n= 6 l= 0 -0.4405979211942 n= 6 l= 1 -0.1280316051879 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12934.7870571366493 Ekin = 23893.4712870967305 EHart = 8052.9321878597948 Exc = -382.9237266815678 Eec = -52436.4367122877229 Etot = Ekin + EHart + Exc + Eec Etot = -20872.9569640127665 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.44059970901978 l mu 0 1 -0.00851113394327 l mu 0 2 0.15491952071979 l mu 0 3 0.41277782639318 l mu 0 4 0.75975262772400 l mu 0 5 1.18841009970412 l mu 0 6 1.69300475442079 l mu 0 7 2.26703517682664 l mu 0 8 2.90296829413394 l mu 0 9 3.59384974824132 l mu 0 10 4.33745761451546 l mu 0 11 5.13933562938595 l mu 0 12 6.00856142214400 l mu 0 13 6.95052395837542 l mu 0 14 7.96574768487860 l mu 1 0 -0.12803143517812 l mu 1 1 0.05147728563755 l mu 1 2 0.24211440448982 l mu 1 3 0.52196108081541 l mu 1 4 0.88520092644924 l mu 1 5 1.32519827802019 l mu 1 6 1.83552798204212 l mu 1 7 2.41078447441393 l mu 1 8 3.04899803914691 l mu 1 9 3.75283313716887 l mu 1 10 4.52670027708599 l mu 1 11 5.37271978491243 l mu 1 12 6.29012159039450 l mu 1 13 7.27738060668499 l mu 1 14 8.33403786611482 l mu 2 0 -0.77785502304655 l mu 2 1 0.04999051832621 l mu 2 2 0.18640070785809 l mu 2 3 0.41190127927790 l mu 2 4 0.72411404048805 l mu 2 5 1.11848812634273 l mu 2 6 1.59293418692218 l mu 2 7 2.14576232712574 l mu 2 8 2.77568038080339 l mu 2 9 3.48164775873361 l mu 2 10 4.26276407354227 l mu 2 11 5.11822289027136 l mu 2 12 6.04730182402555 l mu 2 13 7.04936956619546 l mu 2 14 8.12390077521145 l mu 3 0 0.12357322779906 l mu 3 1 0.29155860802010 l mu 3 2 0.51182771813527 l mu 3 3 0.78661682040997 l mu 3 4 1.12359503474937 l mu 3 5 1.53411950006288 l mu 3 6 2.02288389894024 l mu 3 7 2.59011626248105 l mu 3 8 3.23501293005233 l mu 3 9 3.95684669557042 l mu 3 10 4.75510643695228 l mu 3 11 5.62938162801865 l mu 3 12 6.57923118694831 l mu 3 13 7.60410518071060 l mu 3 14 8.70333133375914 l mu 4 0 0.19792671190683 l mu 4 1 0.41945139630319 l mu 4 2 0.70551118324281 l mu 4 3 1.05857087605650 l mu 4 4 1.48140962733828 l mu 4 5 1.97733583181416 l mu 4 6 2.54923867099470 l mu 4 7 3.19787952603757 l mu 4 8 3.92229142196604 l mu 4 9 4.72092157073654 l mu 4 10 5.59223943127691 l mu 4 11 6.53474675868653 l mu 4 12 7.54710239948702 l mu 4 13 8.62870302545137 l mu 4 14 9.78002820181182 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15