***************************************************** ***************************************************** 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 # # Zr_opt.dat, Zr7a_1.pao # # # Zrfcc_opt.dat, Zr7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zr7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zr7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 40 max.occupied.N 5 total.electron 40.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-15 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 8 Blochl.projector.num 3 # 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 2.50 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.1 # 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2861.4021067450021 (Hartree) NormRD=11179.1333393620971 SCF= 2 Eeigen=-2500.4087426732003 (Hartree) NormRD=10576.8079018142362 SCF= 3 Eeigen=-2495.9200433399410 (Hartree) NormRD=10166.4758808065690 SCF= 4 Eeigen=-2487.0538223276467 (Hartree) NormRD=2502.7687207251197 SCF= 5 Eeigen=-2176.3535533471936 (Hartree) NormRD=286.3876944141882 SCF= 6 Eeigen=-2151.2829606439127 (Hartree) NormRD= 19.4366882432477 SCF= 7 Eeigen=-2152.0325456383648 (Hartree) NormRD= 0.9283794865929 SCF= 8 Eeigen=-2148.8649600874755 (Hartree) NormRD= 0.0336124398428 SCF= 9 Eeigen=-2150.1283245164982 (Hartree) NormRD= 0.0019105809081 SCF= 10 Eeigen=-2149.2343254981533 (Hartree) NormRD= 0.0001926452928 SCF= 11 Eeigen=-2149.7746701528758 (Hartree) NormRD= 0.0000697927426 SCF= 12 Eeigen=-2149.4346253309468 (Hartree) NormRD= 0.0000248841267 SCF= 13 Eeigen=-2149.6481430772737 (Hartree) NormRD= 0.0000099296500 SCF= 14 Eeigen=-2149.5142643229965 (Hartree) NormRD= 0.0000038821049 SCF= 15 Eeigen=-2149.5984115438123 (Hartree) NormRD= 0.0000015327360 SCF= 16 Eeigen=-2149.5455837157751 (Hartree) NormRD= 0.0000006041470 SCF= 17 Eeigen=-2149.5787724927877 (Hartree) NormRD= 0.0000002383543 SCF= 18 Eeigen=-2149.5579276544941 (Hartree) NormRD= 0.0000000940330 SCF= 19 Eeigen=-2149.5710214269657 (Hartree) NormRD= 0.0000000371002 SCF= 20 Eeigen=-2149.5627969790853 (Hartree) NormRD= 0.0000000146380 SCF= 21 Eeigen=-2149.5679630972022 (Hartree) NormRD= 0.0000000057754 SCF= 22 Eeigen=-2149.5647181243221 (Hartree) NormRD= 0.0000000022786 SCF= 23 Eeigen=-2149.5667564064356 (Hartree) NormRD= 0.0000000008990 SCF= 24 Eeigen=-2149.5654761019796 (Hartree) NormRD= 0.0000000003547 SCF= 25 Eeigen=-2149.5661991088218 (Hartree) NormRD= 0.0000000000763 SCF= 26 Eeigen=-2149.5660801746535 (Hartree) NormRD= 0.0000000000176 SCF= 27 Eeigen=-2149.5660758141275 (Hartree) NormRD= 0.0000000000163 SCF= 28 Eeigen=-2149.5660755988893 (Hartree) NormRD= 0.0000000000162 SCF= 29 Eeigen=-2149.5660753840825 (Hartree) NormRD= 0.0000000000161 SCF= 30 Eeigen=-2149.5660751697046 (Hartree) NormRD= 0.0000000000161 SCF= 31 Eeigen=-2149.5660749557510 (Hartree) NormRD= 0.0000000000160 SCF= 32 Eeigen=-2149.5660747422498 (Hartree) NormRD= 0.0000000000159 SCF= 33 Eeigen=-2149.5660745291830 (Hartree) NormRD= 0.0000000000159 SCF= 34 Eeigen=-2149.5660743165504 (Hartree) NormRD= 0.0000000000158 SCF= 35 Eeigen=-2149.5660741043525 (Hartree) NormRD= 0.0000000000157 SCF= 36 Eeigen=-2149.5660738925840 (Hartree) NormRD= 0.0000000000157 SCF= 37 Eeigen=-2149.5660736812383 (Hartree) NormRD= 0.0000000000156 SCF= 38 Eeigen=-2149.5660734703329 (Hartree) NormRD= 0.0000000000156 SCF= 39 Eeigen=-2149.5660732598562 (Hartree) NormRD= 0.0000000000155 SCF= 40 Eeigen=-2149.5660730498021 (Hartree) NormRD= 0.0000000000154 SCF= 41 Eeigen=-2149.5660728401767 (Hartree) NormRD= 0.0000000000154 SCF= 42 Eeigen=-2149.5660726309738 (Hartree) NormRD= 0.0000000000153 SCF= 43 Eeigen=-2149.5660724222071 (Hartree) NormRD= 0.0000000000152 SCF= 44 Eeigen=-2149.5660722138573 (Hartree) NormRD= 0.0000000000152 SCF= 45 Eeigen=-2149.5660720059382 (Hartree) NormRD= 0.0000000000151 SCF= 46 Eeigen=-2149.5660717984260 (Hartree) NormRD= 0.0000000000151 SCF= 47 Eeigen=-2149.5660715913373 (Hartree) NormRD= 0.0000000000150 SCF= 48 Eeigen=-2149.5660713846787 (Hartree) NormRD= 0.0000000000149 SCF= 49 Eeigen=-2149.5660711784294 (Hartree) NormRD= 0.0000000000149 SCF= 50 Eeigen=-2149.5660709726103 (Hartree) NormRD= 0.0000000000148 SCF= 51 Eeigen=-2149.5660707672128 (Hartree) NormRD= 0.0000000000147 SCF= 52 Eeigen=-2149.5660705622240 (Hartree) NormRD= 0.0000000000147 SCF= 53 Eeigen=-2149.5660703576641 (Hartree) NormRD= 0.0000000000146 SCF= 54 Eeigen=-2149.5660701535066 (Hartree) NormRD= 0.0000000000146 SCF= 55 Eeigen=-2149.5660699497721 (Hartree) NormRD= 0.0000000000145 SCF= 56 Eeigen=-2149.5660697464573 (Hartree) NormRD= 0.0000000000145 SCF= 57 Eeigen=-2149.5660695435586 (Hartree) NormRD= 0.0000000000144 SCF= 58 Eeigen=-2149.5660693410728 (Hartree) NormRD= 0.0000000000143 SCF= 59 Eeigen=-2149.5660691389999 (Hartree) NormRD= 0.0000000000143 SCF= 60 Eeigen=-2149.5660689373194 (Hartree) NormRD= 0.0000000000142 SCF= 61 Eeigen=-2149.5660687360696 (Hartree) NormRD= 0.0000000000142 SCF= 62 Eeigen=-2149.5660685352168 (Hartree) NormRD= 0.0000000000141 SCF= 63 Eeigen=-2149.5660683347792 (Hartree) NormRD= 0.0000000000140 SCF= 64 Eeigen=-2149.5660681347376 (Hartree) NormRD= 0.0000000000140 SCF= 65 Eeigen=-2149.5660679351263 (Hartree) NormRD= 0.0000000000139 SCF= 66 Eeigen=-2149.5660677358919 (Hartree) NormRD= 0.0000000000139 SCF= 67 Eeigen=-2149.5660675370859 (Hartree) NormRD= 0.0000000000138 SCF= 68 Eeigen=-2149.5660673386792 (Hartree) NormRD= 0.0000000000138 SCF= 69 Eeigen=-2149.5660671406795 (Hartree) NormRD= 0.0000000000137 SCF= 70 Eeigen=-2149.5660669430713 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -654.4312250355254 n= 2 l= 0 -90.6394448329778 n= 2 l= 1 -80.8491407207014 n= 3 l= 0 -14.8161966609306 n= 3 l= 1 -11.6223546494913 n= 3 l= 2 -6.3721022218942 n= 4 l= 0 -1.9569530538391 n= 4 l= 1 -1.1489624039904 n= 4 l= 2 -0.0938139175050 n= 5 l= 0 -0.1235155387374 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2149.5660669430713 Ekin = 3706.8861059560081 EHart = 1482.3671127791774 Exc = -114.4439859643770 Eec = -8672.7179432175144 Etot = Ekin + EHart + Exc + Eec Etot = -3597.9087104467058 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.95698150332404 l mu 0 1 -0.12549330981825 l mu 0 2 0.35040780902649 l mu 0 3 1.08379658531564 l mu 0 4 2.09035671239947 l mu 0 5 3.33797573245789 l mu 0 6 4.80414875565277 l mu 0 7 6.46709747579831 l mu 0 8 8.30789178961894 l mu 0 9 10.31934470816243 l mu 0 10 12.51410793388153 l mu 0 11 14.91445956162665 l mu 0 12 17.53393045626256 l mu 0 13 20.37337178352439 l mu 0 14 23.42829139107354 l mu 1 0 -1.14897592091419 l mu 1 1 0.01633248194756 l mu 1 2 0.50991970655112 l mu 1 3 1.28122600310672 l mu 1 4 2.31447170412155 l mu 1 5 3.58545043319439 l mu 1 6 5.07924543780035 l mu 1 7 6.78407499605264 l mu 1 8 8.69368875074460 l mu 1 9 10.80717954278735 l mu 1 10 13.12794679878318 l mu 1 11 15.66017086903451 l mu 1 12 18.40549771614354 l mu 1 13 21.36306991580355 l mu 1 14 24.53139617557803 l mu 2 0 -0.09380288099493 l mu 2 1 0.26831635055547 l mu 2 2 0.84109257328884 l mu 2 3 1.66843444410649 l mu 2 4 2.73051713054316 l mu 2 5 4.01807089760978 l mu 2 6 5.52785295653648 l mu 2 7 7.25915915934620 l mu 2 8 9.21431801541920 l mu 2 9 11.39393484597564 l mu 2 10 13.79514641188707 l mu 2 11 16.41345225256111 l mu 2 12 19.24508893244130 l mu 2 13 22.28872168596639 l mu 2 14 25.54527162883985 l mu 3 0 0.32864648040361 l mu 3 1 0.78095273233435 l mu 3 2 1.39002002297411 l mu 3 3 2.21550437187832 l mu 3 4 3.27162233372925 l mu 3 5 4.55612757043923 l mu 3 6 6.07233635868433 l mu 3 7 7.82238424395281 l mu 3 8 9.80708998335903 l mu 3 9 12.02542867452461 l mu 3 10 14.47384687000836 l mu 3 11 17.14756326624913 l mu 3 12 20.04187625477162 l mu 3 13 23.15320018517610 l mu 3 14 26.47986512453122 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15