***************************************************** ***************************************************** 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, Pb8a_1.pao # # # Pbfcc_opt.dat, Pb8b_1.pao # # # Pb2_opt.dat, Pb8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pb8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pb8.0p # 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 8.0 # 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=-16991.3775856077482 (Hartree) NormRD=281243.6315374161932 SCF= 2 Eeigen=-14418.2125931387618 (Hartree) NormRD=291934.8515315623954 SCF= 3 Eeigen=-13958.3622609468912 (Hartree) NormRD=270004.1955632269382 SCF= 4 Eeigen=-13958.0297449541722 (Hartree) NormRD=262579.8610829753452 SCF= 5 Eeigen=-14466.8464547368985 (Hartree) NormRD=62760.9450167589748 SCF= 6 Eeigen=-12825.4530621191207 (Hartree) NormRD=9097.9583643808164 SCF= 7 Eeigen=-13053.4563205652794 (Hartree) NormRD=1300.3202999122318 SCF= 8 Eeigen=-12922.4443800432909 (Hartree) NormRD=195.5374511635610 SCF= 9 Eeigen=-12949.6639949327455 (Hartree) NormRD= 30.4227002899239 SCF= 10 Eeigen=-12930.4784119096712 (Hartree) NormRD= 4.6216224977588 SCF= 11 Eeigen=-12937.0842766487367 (Hartree) NormRD= 0.7493176778158 SCF= 12 Eeigen=-12932.5379696961936 (Hartree) NormRD= 0.1148222832773 SCF= 13 Eeigen=-12934.2397331512984 (Hartree) NormRD= 0.0183532028038 SCF= 14 Eeigen=-12933.3731223696959 (Hartree) NormRD= 0.0027988819151 SCF= 15 Eeigen=-12933.7014719537365 (Hartree) NormRD= 0.0004522984381 SCF= 16 Eeigen=-12933.5360893312027 (Hartree) NormRD= 0.0000683968588 SCF= 17 Eeigen=-12933.5996646452422 (Hartree) NormRD= 0.0000111882569 SCF= 18 Eeigen=-12933.5681803047773 (Hartree) NormRD= 0.0000016743247 SCF= 19 Eeigen=-12933.5805138364012 (Hartree) NormRD= 0.0000002778991 SCF= 20 Eeigen=-12933.5745269440558 (Hartree) NormRD= 0.0000000410847 SCF= 21 Eeigen=-12933.5769203606687 (Hartree) NormRD= 0.0000000069415 SCF= 22 Eeigen=-12933.5757825479704 (Hartree) NormRD= 0.0000000010124 SCF= 23 Eeigen=-12933.5762464712243 (Hartree) NormRD= 0.0000000001748 SCF= 24 Eeigen=-12933.5760304605774 (Hartree) NormRD= 0.0000000000251 SCF= 25 Eeigen=-12933.5760461593418 (Hartree) NormRD= 0.0000000000198 SCF= 26 Eeigen=-12933.5760464533705 (Hartree) NormRD= 0.0000000000196 SCF= 27 Eeigen=-12933.5760465642106 (Hartree) NormRD= 0.0000000000196 SCF= 28 Eeigen=-12933.5760466747943 (Hartree) NormRD= 0.0000000000196 SCF= 29 Eeigen=-12933.5760467851323 (Hartree) NormRD= 0.0000000000195 SCF= 30 Eeigen=-12933.5760468951503 (Hartree) NormRD= 0.0000000000195 SCF= 31 Eeigen=-12933.5760470048972 (Hartree) NormRD= 0.0000000000194 SCF= 32 Eeigen=-12933.5760471144276 (Hartree) NormRD= 0.0000000000194 SCF= 33 Eeigen=-12933.5760472236234 (Hartree) NormRD= 0.0000000000194 SCF= 34 Eeigen=-12933.5760473326191 (Hartree) NormRD= 0.0000000000193 SCF= 35 Eeigen=-12933.5760474413037 (Hartree) NormRD= 0.0000000000193 SCF= 36 Eeigen=-12933.5760475497718 (Hartree) NormRD= 0.0000000000192 SCF= 37 Eeigen=-12933.5760476579035 (Hartree) NormRD= 0.0000000000192 SCF= 38 Eeigen=-12933.5760477658005 (Hartree) NormRD= 0.0000000000192 SCF= 39 Eeigen=-12933.5760478734392 (Hartree) NormRD= 0.0000000000191 SCF= 40 Eeigen=-12933.5760479808087 (Hartree) NormRD= 0.0000000000191 SCF= 41 Eeigen=-12933.5760480879198 (Hartree) NormRD= 0.0000000000190 SCF= 42 Eeigen=-12933.5760481947782 (Hartree) NormRD= 0.0000000000190 SCF= 43 Eeigen=-12933.5760483013746 (Hartree) NormRD= 0.0000000000190 SCF= 44 Eeigen=-12933.5760484076818 (Hartree) NormRD= 0.0000000000189 SCF= 45 Eeigen=-12933.5760485137343 (Hartree) NormRD= 0.0000000000189 SCF= 46 Eeigen=-12933.5760486195668 (Hartree) NormRD= 0.0000000000188 SCF= 47 Eeigen=-12933.5760487251173 (Hartree) NormRD= 0.0000000000188 SCF= 48 Eeigen=-12933.5760488304113 (Hartree) NormRD= 0.0000000000188 SCF= 49 Eeigen=-12933.5760489354379 (Hartree) NormRD= 0.0000000000187 SCF= 50 Eeigen=-12933.5760490402135 (Hartree) NormRD= 0.0000000000187 SCF= 51 Eeigen=-12933.5760491447782 (Hartree) NormRD= 0.0000000000186 SCF= 52 Eeigen=-12933.5760492490299 (Hartree) NormRD= 0.0000000000186 SCF= 53 Eeigen=-12933.5760493530652 (Hartree) NormRD= 0.0000000000186 SCF= 54 Eeigen=-12933.5760494567985 (Hartree) NormRD= 0.0000000000185 SCF= 55 Eeigen=-12933.5760495603517 (Hartree) NormRD= 0.0000000000185 SCF= 56 Eeigen=-12933.5760496636212 (Hartree) NormRD= 0.0000000000184 SCF= 57 Eeigen=-12933.5760497666215 (Hartree) NormRD= 0.0000000000184 SCF= 58 Eeigen=-12933.5760498693762 (Hartree) NormRD= 0.0000000000184 SCF= 59 Eeigen=-12933.5760499718890 (Hartree) NormRD= 0.0000000000183 SCF= 60 Eeigen=-12933.5760500741508 (Hartree) NormRD= 0.0000000000183 SCF= 61 Eeigen=-12933.5760501761415 (Hartree) NormRD= 0.0000000000182 SCF= 62 Eeigen=-12933.5760502778867 (Hartree) NormRD= 0.0000000000182 SCF= 63 Eeigen=-12933.5760503794208 (Hartree) NormRD= 0.0000000000182 SCF= 64 Eeigen=-12933.5760504806913 (Hartree) NormRD= 0.0000000000181 SCF= 65 Eeigen=-12933.5760505817234 (Hartree) NormRD= 0.0000000000181 SCF= 66 Eeigen=-12933.5760506824772 (Hartree) NormRD= 0.0000000000181 SCF= 67 Eeigen=-12933.5760507829909 (Hartree) NormRD= 0.0000000000180 SCF= 68 Eeigen=-12933.5760508832991 (Hartree) NormRD= 0.0000000000180 SCF= 69 Eeigen=-12933.5760509833181 (Hartree) NormRD= 0.0000000000179 SCF= 70 Eeigen=-12933.5760510830969 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3231.2252891057024 n= 2 l= 0 -577.7436643688245 n= 2 l= 1 -496.0714679705624 n= 3 l= 0 -138.6856673435856 n= 3 l= 1 -115.2424557278164 n= 3 l= 2 -91.1767317371971 n= 4 l= 0 -31.3871586164026 n= 4 l= 1 -23.6943478617784 n= 4 l= 2 -14.7448634839453 n= 4 l= 3 -4.8690590981282 n= 5 l= 0 -5.2674251645682 n= 5 l= 1 -3.1360974266467 n= 5 l= 2 -0.7625218751005 n= 6 l= 0 -0.4276704728012 n= 6 l= 1 -0.1140443411417 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12933.5760510830969 Ekin = 23893.6038292595986 EHart = 8054.2020165798749 Exc = -382.9872843523529 Eec = -52437.8181518593337 Etot = Ekin + EHart + Exc + Eec Etot = -20872.9995903722120 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.42767253938607 l mu 0 1 0.07526138458952 l mu 0 2 0.52126190786487 l mu 0 3 1.18309600112533 l mu 0 4 2.02008304526150 l mu 0 5 2.99448818793579 l mu 0 6 4.07307790131578 l mu 0 7 5.26322822841939 l mu 0 8 6.60543862210727 l mu 0 9 8.11739824835804 l mu 0 10 9.79543292385981 l mu 0 11 11.63750768215238 l mu 0 12 13.64342114208526 l mu 0 13 15.81110759822985 l mu 0 14 18.13912266970534 l mu 1 0 -0.11404577752688 l mu 1 1 0.21157007706392 l mu 1 2 0.70872634496527 l mu 1 3 1.39691982079296 l mu 1 4 2.23841818473300 l mu 1 5 3.21407118321073 l mu 1 6 4.33681371030991 l mu 1 7 5.62418354540117 l mu 1 8 7.07394929371754 l mu 1 9 8.68116416915848 l mu 1 10 10.44868303515313 l mu 1 11 12.37842127349381 l mu 1 12 14.46841706156316 l mu 1 13 16.71824872835783 l mu 1 14 19.12920503142612 l mu 2 0 -0.76252891404309 l mu 2 1 0.12847421173450 l mu 2 2 0.48363037840175 l mu 2 3 1.05637121915328 l mu 2 4 1.82480786980412 l mu 2 5 2.77967661943239 l mu 2 6 3.91473444874642 l mu 2 7 5.22509754887035 l mu 2 8 6.70669853599251 l mu 2 9 8.35633142118264 l mu 2 10 10.17180096815833 l mu 2 11 12.15195717501368 l mu 2 12 14.29647005211097 l mu 2 13 16.60538643108672 l mu 2 14 19.07866824982236 l mu 3 0 0.26841809633327 l mu 3 1 0.60916913470129 l mu 3 2 1.06504190060958 l mu 3 3 1.68191938284452 l mu 3 4 2.48571894188042 l mu 3 5 3.47604573920583 l mu 3 6 4.64943011913525 l mu 3 7 6.00344303680263 l mu 3 8 7.53555103078799 l mu 3 9 9.24228644884851 l mu 3 10 11.11956702470214 l mu 3 11 13.16380862536983 l mu 3 12 15.37301141544881 l mu 3 13 17.74694474069267 l mu 3 14 20.28620686169385 l mu 4 0 0.44314601841700 l mu 4 1 0.93597738244456 l mu 4 2 1.58223374639233 l mu 4 3 2.39862705428613 l mu 4 4 3.39676557169376 l mu 4 5 4.57330356387815 l mu 4 6 5.91973066154294 l mu 4 7 7.42793378047669 l mu 4 8 9.09328873144861 l mu 4 9 10.91778667369861 l mu 4 10 12.90464220623787 l mu 4 11 15.05408267299851 l mu 4 12 17.36697780552351 l mu 4 13 19.84447258721544 l mu 4 14 22.48561838076151 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15