***************************************************** ***************************************************** 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 # # Os_opt9.dat, Os9a_1.pao # # # Osfcc_opt9.dat, Os9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Os9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Os9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 76 max.occupied.N 6 total.electron 76.0 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 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 0.600 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 6.0 # 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 30000.0 # 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 6000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-13533.0353148302711 (Hartree) NormRD=198686.1808048975654 SCF= 2 Eeigen=-11697.6412251858037 (Hartree) NormRD=194779.8503466304974 SCF= 3 Eeigen=-11561.7009208423769 (Hartree) NormRD=167866.5417127049295 SCF= 4 Eeigen=-11237.8948613674074 (Hartree) NormRD=62907.2279177344899 SCF= 5 Eeigen=-10804.2602970988628 (Hartree) NormRD=8639.3504034585021 SCF= 6 Eeigen=-10591.4187357492592 (Hartree) NormRD=1262.4942151380687 SCF= 7 Eeigen=-10644.3032921115428 (Hartree) NormRD=188.8300480218196 SCF= 8 Eeigen=-10607.2269290240256 (Hartree) NormRD= 28.7755914372186 SCF= 9 Eeigen=-10628.3153032458231 (Hartree) NormRD= 4.6242607864205 SCF= 10 Eeigen=-10611.6386528016537 (Hartree) NormRD= 0.7282374251552 SCF= 11 Eeigen=-10621.4539248225828 (Hartree) NormRD= 0.1237549465932 SCF= 12 Eeigen=-10614.4382194616901 (Hartree) NormRD= 0.0216199285665 SCF= 13 Eeigen=-10618.8527868616584 (Hartree) NormRD= 0.0050590426864 SCF= 14 Eeigen=-10615.8301380482735 (Hartree) NormRD= 0.0013266517125 SCF= 15 Eeigen=-10617.7927705526054 (Hartree) NormRD= 0.0005017156103 SCF= 16 Eeigen=-10616.4754090471615 (Hartree) NormRD= 0.0001910056242 SCF= 17 Eeigen=-10617.3418470311972 (Hartree) NormRD= 0.0000840124322 SCF= 18 Eeigen=-10616.7648713571980 (Hartree) NormRD= 0.0000356250261 SCF= 19 Eeigen=-10617.1462203853662 (Hartree) NormRD= 0.0000158072057 SCF= 20 Eeigen=-10616.8930292109180 (Hartree) NormRD= 0.0000068715870 SCF= 21 Eeigen=-10617.0606770798877 (Hartree) NormRD= 0.0000030338519 SCF= 22 Eeigen=-10616.9494905643242 (Hartree) NormRD= 0.0000013280884 SCF= 23 Eeigen=-10617.0231603095526 (Hartree) NormRD= 0.0000005846222 SCF= 24 Eeigen=-10616.9743204562310 (Hartree) NormRD= 0.0000002565098 SCF= 25 Eeigen=-10617.0066881743496 (Hartree) NormRD= 0.0000001127750 SCF= 26 Eeigen=-10616.9852328021552 (Hartree) NormRD= 0.0000000495211 SCF= 27 Eeigen=-10616.9994529874384 (Hartree) NormRD= 0.0000000217621 SCF= 28 Eeigen=-10616.9900273076000 (Hartree) NormRD= 0.0000000095592 SCF= 29 Eeigen=-10616.9962746533947 (Hartree) NormRD= 0.0000000042019 SCF= 30 Eeigen=-10616.9921332410413 (Hartree) NormRD= 0.0000000018462 SCF= 31 Eeigen=-10616.9948785395736 (Hartree) NormRD= 0.0000000008108 SCF= 32 Eeigen=-10616.9930590765125 (Hartree) NormRD= 0.0000000003563 SCF= 33 Eeigen=-10616.9940369420365 (Hartree) NormRD= 0.0000000000432 SCF= 34 Eeigen=-10616.9939156648416 (Hartree) NormRD= 0.0000000000117 SCF= 35 Eeigen=-10616.9939129456452 (Hartree) NormRD= 0.0000000000112 SCF= 36 Eeigen=-10616.9939125896526 (Hartree) NormRD= 0.0000000000111 SCF= 37 Eeigen=-10616.9939122346386 (Hartree) NormRD= 0.0000000000110 SCF= 38 Eeigen=-10616.9939118805723 (Hartree) NormRD= 0.0000000000110 SCF= 39 Eeigen=-10616.9939115274938 (Hartree) NormRD= 0.0000000000109 SCF= 40 Eeigen=-10616.9939111754156 (Hartree) NormRD= 0.0000000000109 SCF= 41 Eeigen=-10616.9939108242870 (Hartree) NormRD= 0.0000000000108 SCF= 42 Eeigen=-10616.9939104741643 (Hartree) NormRD= 0.0000000000107 SCF= 43 Eeigen=-10616.9939101249929 (Hartree) NormRD= 0.0000000000107 SCF= 44 Eeigen=-10616.9939097767674 (Hartree) NormRD= 0.0000000000106 SCF= 45 Eeigen=-10616.9939094295205 (Hartree) NormRD= 0.0000000000106 SCF= 46 Eeigen=-10616.9939090832922 (Hartree) NormRD= 0.0000000000105 SCF= 47 Eeigen=-10616.9939087379425 (Hartree) NormRD= 0.0000000000105 SCF= 48 Eeigen=-10616.9939083935860 (Hartree) NormRD= 0.0000000000104 SCF= 49 Eeigen=-10616.9939080501754 (Hartree) NormRD= 0.0000000000103 SCF= 50 Eeigen=-10616.9939077077215 (Hartree) NormRD= 0.0000000000103 SCF= 51 Eeigen=-10616.9939073662372 (Hartree) NormRD= 0.0000000000102 SCF= 52 Eeigen=-10616.9939070256605 (Hartree) NormRD= 0.0000000000102 SCF= 53 Eeigen=-10616.9939066860534 (Hartree) NormRD= 0.0000000000101 SCF= 54 Eeigen=-10616.9939063474103 (Hartree) NormRD= 0.0000000000101 SCF= 55 Eeigen=-10616.9939060096694 (Hartree) NormRD= 0.0000000000100 SCF= 56 Eeigen=-10616.9939056728799 (Hartree) NormRD= 0.0000000000099 SCF= 57 Eeigen=-10616.9939053370053 (Hartree) NormRD= 0.0000000000099 SCF= 58 Eeigen=-10616.9939050020821 (Hartree) NormRD= 0.0000000000098 SCF= 59 Eeigen=-10616.9939046680738 (Hartree) NormRD= 0.0000000000098 SCF= 60 Eeigen=-10616.9939043350005 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2709.5058050260750 n= 2 l= 0 -471.7803616261215 n= 2 l= 1 -411.1263414428888 n= 3 l= 0 -109.7942217036714 n= 3 l= 1 -91.9647358734872 n= 3 l= 2 -71.9448175012309 n= 4 l= 0 -23.1680778941303 n= 4 l= 1 -17.3133344820416 n= 4 l= 2 -10.0158319309293 n= 4 l= 3 -1.9104918643795 n= 5 l= 0 -3.3547409837125 n= 5 l= 1 -1.8651159188817 n= 5 l= 2 -0.2282866336480 n= 6 l= 0 -0.2236116694882 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10616.9939043350005 Ekin = 19321.5358476606052 EHart = 6731.6706500401779 Exc = -335.5983194530633 Eec = -42965.6270000432778 Etot = Ekin + EHart + Exc + Eec Etot = -17248.0188217955583 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.22361273918788 l mu 0 1 0.09690096928186 l mu 0 2 0.46771049758377 l mu 0 3 0.99512106102095 l mu 0 4 1.65183883076828 l mu 0 5 2.40252939755536 l mu 0 6 3.22974329842935 l mu 0 7 4.15917157433078 l mu 0 8 5.22004171179466 l mu 0 9 6.41411312598366 l mu 0 10 7.73734612782529 l mu 0 11 9.18927514082407 l mu 0 12 10.76896921027547 l mu 0 13 12.47513178098844 l mu 0 14 14.30785303362318 l mu 1 0 -1.86515081049619 l mu 1 1 -0.03714544588979 l mu 1 2 0.20995448653185 l mu 1 3 0.62196304937093 l mu 1 4 1.19376377497622 l mu 1 5 1.91890218214621 l mu 1 6 2.79075661393033 l mu 1 7 3.80406540422321 l mu 1 8 4.95440589719965 l mu 1 9 6.23764092835576 l mu 1 10 7.64990373357932 l mu 1 11 9.18781091712157 l mu 1 12 10.84881802808593 l mu 1 13 12.63159616828896 l mu 1 14 14.53618570636557 l mu 2 0 -0.22828723765000 l mu 2 1 0.13234619541589 l mu 2 2 0.44085280642967 l mu 2 3 0.90813526230902 l mu 2 4 1.52567447407106 l mu 2 5 2.28604155367776 l mu 2 6 3.18554197128535 l mu 2 7 4.22076890061018 l mu 2 8 5.38907076204409 l mu 2 9 6.68870168423805 l mu 2 10 8.11876201292724 l mu 2 11 9.67893812623930 l mu 2 12 11.36906554807402 l mu 2 13 13.18878263809632 l mu 2 14 15.13746789914956 l mu 3 0 0.22436307048952 l mu 3 1 0.51731616976537 l mu 3 2 0.91430461471969 l mu 3 3 1.43079308882251 l mu 3 4 2.07627321350667 l mu 3 5 2.85751996316016 l mu 3 6 3.77827962881020 l mu 3 7 4.84195997329931 l mu 3 8 6.04913870621759 l mu 3 9 7.39673910086140 l mu 3 10 8.87956266496045 l mu 3 11 10.49289291943074 l mu 3 12 12.23459598617238 l mu 3 13 14.10525858053844 l mu 3 14 16.10628946363418 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15