***************************************************** ***************************************************** 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 # # Bi_opt.dat, Bi10.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Bi10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Bi10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 83 max.occupied.N 6 total.electron 83.0 valence.electron 15.0 # # 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 0.350 # 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 0 5 2 1.10 0.0 1 5 3 1.90 0.2 2 6 0 2.00 0.0 3 6 1 2.20 0.0 4 7 0 2.20 -1.0 5 7 1 2.80 0.2 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 1.80 # 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 0.4 # 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 10.0 # 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=-17613.0226215004368 (Hartree) NormRD=299582.1374571191263 SCF= 2 Eeigen=-14896.9947675774874 (Hartree) NormRD=310384.5848951365333 SCF= 3 Eeigen=-14378.1322315935231 (Hartree) NormRD=286624.7951155558694 SCF= 4 Eeigen=-14377.5081912712103 (Hartree) NormRD=278950.3910391278332 SCF= 5 Eeigen=-14702.5149576639524 (Hartree) NormRD=112025.9617334001377 SCF= 6 Eeigen=-13887.5725065721799 (Hartree) NormRD=43642.7280149541039 SCF= 7 Eeigen=-13622.7219132109258 (Hartree) NormRD=17455.8958977320908 SCF= 8 Eeigen=-13446.3247346040480 (Hartree) NormRD=7079.5442265082193 SCF= 9 Eeigen=-13379.6090933850264 (Hartree) NormRD=2880.0819892839377 SCF= 10 Eeigen=-13360.0304053313430 (Hartree) NormRD=1175.8648934253429 SCF= 11 Eeigen=-13356.8284143853161 (Hartree) NormRD=481.9312785196386 SCF= 12 Eeigen=-13357.8412257756299 (Hartree) NormRD=198.2754970525910 SCF= 13 Eeigen=-13359.3232587910024 (Hartree) NormRD= 81.8590604352091 SCF= 14 Eeigen=-13360.4465817506971 (Hartree) NormRD= 33.8981494513857 SCF= 15 Eeigen=-13361.1614499186289 (Hartree) NormRD= 14.0730432973662 SCF= 16 Eeigen=-13361.5731500461116 (Hartree) NormRD= 5.8547982734300 SCF= 17 Eeigen=-13361.7905110001138 (Hartree) NormRD= 2.4399534981554 SCF= 18 Eeigen=-13361.8941310673381 (Hartree) NormRD= 1.0182527470102 SCF= 19 Eeigen=-13361.9359761941560 (Hartree) NormRD= 0.4254176108252 SCF= 20 Eeigen=-13361.9467794996435 (Hartree) NormRD= 0.1778944266835 SCF= 21 Eeigen=-13361.9435617500567 (Hartree) NormRD= 0.0744413610490 SCF= 22 Eeigen=-13361.9351820435095 (Hartree) NormRD= 0.0311676256288 SCF= 23 Eeigen=-13361.9259135198172 (Hartree) NormRD= 0.0130549428283 SCF= 24 Eeigen=-13361.9175831110788 (Hartree) NormRD= 0.0054699400227 SCF= 25 Eeigen=-13361.9107847975029 (Hartree) NormRD= 0.0022923949022 SCF= 26 Eeigen=-13361.9055393861836 (Hartree) NormRD= 0.0009608721258 SCF= 27 Eeigen=-13361.9016386759795 (Hartree) NormRD= 0.0004027975851 SCF= 28 Eeigen=-13361.8988133831372 (Hartree) NormRD= 0.0001688628362 SCF= 29 Eeigen=-13361.8968028398449 (Hartree) NormRD= 0.0000707932390 SCF= 30 Eeigen=-13361.8953959217579 (Hartree) NormRD= 0.0000296789251 SCF= 31 Eeigen=-13361.8944225057840 (Hartree) NormRD= 0.0000124421061 SCF= 32 Eeigen=-13361.8937553840096 (Hartree) NormRD= 0.0000052158119 SCF= 33 Eeigen=-13361.8933017572472 (Hartree) NormRD= 0.0000021863860 SCF= 34 Eeigen=-13361.8929954310643 (Hartree) NormRD= 0.0000009164420 SCF= 35 Eeigen=-13361.8927899306691 (Hartree) NormRD= 0.0000003841085 SCF= 36 Eeigen=-13361.8926525648094 (Hartree) NormRD= 0.0000001609798 SCF= 37 Eeigen=-13361.8925612382445 (Hartree) NormRD= 0.0000000674617 SCF= 38 Eeigen=-13361.8925007134203 (Hartree) NormRD= 0.0000000282690 SCF= 39 Eeigen=-13361.8924607322278 (Hartree) NormRD= 0.0000000118449 SCF= 40 Eeigen=-13361.8924344014486 (Hartree) NormRD= 0.0000000049627 SCF= 41 Eeigen=-13361.8924171072595 (Hartree) NormRD= 0.0000000020791 SCF= 42 Eeigen=-13361.8924057767581 (Hartree) NormRD= 0.0000000008710 SCF= 43 Eeigen=-13361.8923983701334 (Hartree) NormRD= 0.0000000003648 SCF= 44 Eeigen=-13361.8923941618468 (Hartree) NormRD= 0.0000000001751 SCF= 45 Eeigen=-13361.8923930930541 (Hartree) NormRD= 0.0000000001380 SCF= 46 Eeigen=-13361.8923929267039 (Hartree) NormRD= 0.0000000001326 SCF= 47 Eeigen=-13361.8923929042212 (Hartree) NormRD= 0.0000000001319 SCF= 48 Eeigen=-13361.8923928958666 (Hartree) NormRD= 0.0000000001317 SCF= 49 Eeigen=-13361.8923928875265 (Hartree) NormRD= 0.0000000001314 SCF= 50 Eeigen=-13361.8923928791919 (Hartree) NormRD= 0.0000000001311 SCF= 51 Eeigen=-13361.8923928708682 (Hartree) NormRD= 0.0000000001309 SCF= 52 Eeigen=-13361.8923928625591 (Hartree) NormRD= 0.0000000001306 SCF= 53 Eeigen=-13361.8923928542135 (Hartree) NormRD= 0.0000000001303 SCF= 54 Eeigen=-13361.8923928459189 (Hartree) NormRD= 0.0000000001301 SCF= 55 Eeigen=-13361.8923928376444 (Hartree) NormRD= 0.0000000001298 SCF= 56 Eeigen=-13361.8923928293443 (Hartree) NormRD= 0.0000000001296 SCF= 57 Eeigen=-13361.8923928210897 (Hartree) NormRD= 0.0000000001293 SCF= 58 Eeigen=-13361.8923928127897 (Hartree) NormRD= 0.0000000001290 SCF= 59 Eeigen=-13361.8923928045406 (Hartree) NormRD= 0.0000000001288 SCF= 60 Eeigen=-13361.8923927962496 (Hartree) NormRD= 0.0000000001285 SCF= 61 Eeigen=-13361.8923927879932 (Hartree) NormRD= 0.0000000001283 SCF= 62 Eeigen=-13361.8923927797587 (Hartree) NormRD= 0.0000000001280 SCF= 63 Eeigen=-13361.8923927715150 (Hartree) NormRD= 0.0000000001277 SCF= 64 Eeigen=-13361.8923927632732 (Hartree) NormRD= 0.0000000001275 SCF= 65 Eeigen=-13361.8923927551150 (Hartree) NormRD= 0.0000000001272 SCF= 66 Eeigen=-13361.8923927469186 (Hartree) NormRD= 0.0000000001270 SCF= 67 Eeigen=-13361.8923927387568 (Hartree) NormRD= 0.0000000001267 SCF= 68 Eeigen=-13361.8923927305568 (Hartree) NormRD= 0.0000000001265 SCF= 69 Eeigen=-13361.8923927223786 (Hartree) NormRD= 0.0000000001262 SCF= 70 Eeigen=-13361.8923927142168 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3324.4854808820928 n= 2 l= 0 -597.1167135660928 n= 2 l= 1 -511.3100006376861 n= 3 l= 0 -144.1460887283982 n= 3 l= 1 -119.6063185665183 n= 3 l= 2 -94.8002458633884 n= 4 l= 0 -33.0854728613793 n= 4 l= 1 -25.0345779266659 n= 4 l= 2 -15.7855901364647 n= 4 l= 3 -5.6069750871034 n= 5 l= 0 -5.7808536322062 n= 5 l= 1 -3.5183992017149 n= 5 l= 2 -0.9934731687778 n= 6 l= 0 -0.5287050099337 n= 6 l= 1 -0.1664141509136 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13361.8923927142168 Ekin = 24732.4004066252528 EHart = 8276.4162534416537 Exc = -390.9503396127978 Eec = -54139.0522477972991 Etot = Ekin + EHart + Exc + Eec Etot = -21521.1859273431910 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.52870741213668 l mu 0 1 0.00271503077197 l mu 0 2 0.25025529628378 l mu 0 3 0.63926978553847 l mu 0 4 1.15487778869925 l mu 0 5 1.78424166926595 l mu 0 6 2.51481168847912 l mu 0 7 3.33209510096441 l mu 0 8 4.22402043601347 l mu 0 9 5.19070393091509 l mu 0 10 6.24640418163096 l mu 0 11 7.40490898002514 l mu 0 12 8.66991891368991 l mu 0 13 10.03993288830185 l mu 0 14 11.51386274246019 l mu 1 0 -0.16641417345843 l mu 1 1 0.08547912779518 l mu 1 2 0.37275948973301 l mu 1 3 0.78940322341048 l mu 1 4 1.32351102271172 l mu 1 5 1.96122590830673 l mu 1 6 2.69148717114396 l mu 1 7 3.51122419532572 l mu 1 8 4.42713956953049 l mu 1 9 5.44680474657435 l mu 1 10 6.57108421310871 l mu 1 11 7.79693639985791 l mu 1 12 9.12295638826882 l mu 1 13 10.55045124016554 l mu 1 14 12.08079932705156 l mu 2 0 -0.99346425391650 l mu 2 1 0.06949794590697 l mu 2 2 0.26771627412729 l mu 2 3 0.60356611391866 l mu 2 4 1.06547889120613 l mu 2 5 1.64742576632827 l mu 2 6 2.34576212849538 l mu 2 7 3.15761491527805 l mu 2 8 4.08083359786542 l mu 2 9 5.11361984041239 l mu 2 10 6.25438890521732 l mu 2 11 7.50176070011676 l mu 2 12 8.85459020693027 l mu 2 13 10.31201005461324 l mu 2 14 11.87345330087646 l mu 3 0 0.17488102171282 l mu 3 1 0.39898504401099 l mu 3 2 0.68904699303704 l mu 3 3 1.06715639908705 l mu 3 4 1.55748346748707 l mu 3 5 2.16761418685617 l mu 3 6 2.89609823661937 l mu 3 7 3.74090037129751 l mu 3 8 4.70005438826956 l mu 3 9 5.77146903828384 l mu 3 10 6.95284303374380 l mu 3 11 8.24187055044639 l mu 3 12 9.63665605257507 l mu 3 13 11.13610127599869 l mu 3 14 12.73999094198498 l mu 4 0 0.28461529679923 l mu 4 1 0.60094382996846 l mu 4 2 1.00709406315298 l mu 4 3 1.51304296127594 l mu 4 4 2.12489732842192 l mu 4 5 2.84870276965561 l mu 4 6 3.68615764186019 l mu 4 7 4.63469434737338 l mu 4 8 5.69041636262720 l mu 4 9 6.85037550284178 l mu 4 10 8.11299684024963 l mu 4 11 9.47740757809662 l mu 4 12 10.94333975288296 l mu 4 13 12.51152246939631 l mu 4 14 14.18311560569957 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15