***************************************************** ***************************************************** 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 4 # # three s-orbitals of Li10.0p.pao # # # two p-orbitals of Li10.0p.pao # # # Li2_opt.dat, a part of Li10.0opt2.pao # # # LiO_opt.dat, a part of Li10.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Li10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Li10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 3 max.occupied.N 2 total.electron 3.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.20 # 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-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 3 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.3 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 off # ON|OFF pcc.ratio 0.08 # default=1.0 pcc.ratio.origin 13.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -3.8417314936607 (Hartree) NormRD= 0.0003812326877 SCF= 2 Eeigen= -4.0137037409285 (Hartree) NormRD= 0.0030060587593 SCF= 3 Eeigen= -4.0135678086963 (Hartree) NormRD= 0.0029986223734 SCF= 4 Eeigen= -3.9582759486877 (Hartree) NormRD= 0.0007354627650 SCF= 5 Eeigen= -3.9195077904535 (Hartree) NormRD= 0.0000823264879 SCF= 6 Eeigen= -3.9031572174106 (Hartree) NormRD= 0.0000058537930 SCF= 7 Eeigen= -3.8980875672697 (Hartree) NormRD= 0.0000005063361 SCF= 8 Eeigen= -3.8964333192055 (Hartree) NormRD= 0.0000000556390 SCF= 9 Eeigen= -3.8958655452861 (Hartree) NormRD= 0.0000000075238 SCF= 10 Eeigen= -3.8956619173407 (Hartree) NormRD= 0.0000000011692 SCF= 11 Eeigen= -3.8955862310723 (Hartree) NormRD= 0.0000000001973 SCF= 12 Eeigen= -3.8955572898445 (Hartree) NormRD= 0.0000000000350 SCF= 13 Eeigen= -3.8955550558321 (Hartree) NormRD= 0.0000000000275 SCF= 14 Eeigen= -3.8955549870141 (Hartree) NormRD= 0.0000000000273 SCF= 15 Eeigen= -3.8955549704541 (Hartree) NormRD= 0.0000000000272 SCF= 16 Eeigen= -3.8955549539109 (Hartree) NormRD= 0.0000000000272 SCF= 17 Eeigen= -3.8955549373843 (Hartree) NormRD= 0.0000000000271 SCF= 18 Eeigen= -3.8955549208742 (Hartree) NormRD= 0.0000000000271 SCF= 19 Eeigen= -3.8955549043806 (Hartree) NormRD= 0.0000000000270 SCF= 20 Eeigen= -3.8955548879036 (Hartree) NormRD= 0.0000000000270 SCF= 21 Eeigen= -3.8955548714430 (Hartree) NormRD= 0.0000000000269 SCF= 22 Eeigen= -3.8955548549990 (Hartree) NormRD= 0.0000000000269 SCF= 23 Eeigen= -3.8955548385714 (Hartree) NormRD= 0.0000000000268 SCF= 24 Eeigen= -3.8955548221602 (Hartree) NormRD= 0.0000000000268 SCF= 25 Eeigen= -3.8955548057655 (Hartree) NormRD= 0.0000000000267 SCF= 26 Eeigen= -3.8955547893872 (Hartree) NormRD= 0.0000000000267 SCF= 27 Eeigen= -3.8955547730253 (Hartree) NormRD= 0.0000000000266 SCF= 28 Eeigen= -3.8955547566798 (Hartree) NormRD= 0.0000000000265 SCF= 29 Eeigen= -3.8955547403507 (Hartree) NormRD= 0.0000000000265 SCF= 30 Eeigen= -3.8955547240379 (Hartree) NormRD= 0.0000000000264 SCF= 31 Eeigen= -3.8955547077414 (Hartree) NormRD= 0.0000000000264 SCF= 32 Eeigen= -3.8955546914613 (Hartree) NormRD= 0.0000000000263 SCF= 33 Eeigen= -3.8955546751974 (Hartree) NormRD= 0.0000000000263 SCF= 34 Eeigen= -3.8955546589499 (Hartree) NormRD= 0.0000000000262 SCF= 35 Eeigen= -3.8955546427186 (Hartree) NormRD= 0.0000000000262 SCF= 36 Eeigen= -3.8955546265035 (Hartree) NormRD= 0.0000000000261 SCF= 37 Eeigen= -3.8955546103047 (Hartree) NormRD= 0.0000000000261 SCF= 38 Eeigen= -3.8955545941221 (Hartree) NormRD= 0.0000000000260 SCF= 39 Eeigen= -3.8955545779557 (Hartree) NormRD= 0.0000000000260 SCF= 40 Eeigen= -3.8955545618055 (Hartree) NormRD= 0.0000000000259 SCF= 41 Eeigen= -3.8955545456715 (Hartree) NormRD= 0.0000000000259 SCF= 42 Eeigen= -3.8955545295536 (Hartree) NormRD= 0.0000000000258 SCF= 43 Eeigen= -3.8955545134519 (Hartree) NormRD= 0.0000000000258 SCF= 44 Eeigen= -3.8955544973663 (Hartree) NormRD= 0.0000000000257 SCF= 45 Eeigen= -3.8955544812968 (Hartree) NormRD= 0.0000000000257 SCF= 46 Eeigen= -3.8955544652433 (Hartree) NormRD= 0.0000000000257 SCF= 47 Eeigen= -3.8955544492060 (Hartree) NormRD= 0.0000000000256 SCF= 48 Eeigen= -3.8955544331847 (Hartree) NormRD= 0.0000000000256 SCF= 49 Eeigen= -3.8955544171794 (Hartree) NormRD= 0.0000000000255 SCF= 50 Eeigen= -3.8955544011902 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1.8975120261486 n= 2 l= 0 -0.1005303488930 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3.8955544011902 Ekin = 7.4150967415492 EHart = 4.0521735914131 Exc = -1.7911592458462 Eec = -17.1262274730503 Etot = Ekin + EHart + Exc + Eec Etot = -7.4501163859342 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.89754843688595 l mu 0 1 -0.10031241060111 l mu 0 2 0.09589324109486 l mu 0 3 0.37828497251978 l mu 0 4 0.77776676628655 l mu 0 5 1.28970859571385 l mu 0 6 1.91166472261890 l mu 0 7 2.64298176026816 l mu 0 8 3.48254236685220 l mu 0 9 4.42847152392630 l mu 0 10 5.47877922417992 l mu 0 11 6.63245311563762 l mu 0 12 7.89000454878607 l mu 0 13 9.25270400060688 l mu 0 14 10.72117571065584 l mu 1 0 -0.02972997973621 l mu 1 1 0.13692914889840 l mu 1 2 0.40174130127804 l mu 1 3 0.77040608526045 l mu 1 4 1.24580415941570 l mu 1 5 1.82840052246866 l mu 1 6 2.51746683869300 l mu 1 7 3.31045135517119 l mu 1 8 4.20527603561642 l mu 1 9 5.20193098098721 l mu 1 10 6.30216349709451 l mu 1 11 7.50743319260655 l mu 1 12 8.81734570570882 l mu 1 13 10.23016835417438 l mu 1 14 11.74461241278860 l mu 2 0 0.08817023864521 l mu 2 1 0.30484300376671 l mu 2 2 0.64235357770827 l mu 2 3 1.08842633606663 l mu 2 4 1.64218729566089 l mu 2 5 2.30144719766496 l mu 2 6 3.06324532141936 l mu 2 7 3.92461575350881 l mu 2 8 4.88288657983628 l mu 2 9 5.93673495287677 l mu 2 10 7.08748177463331 l mu 2 11 8.33928505186724 l mu 2 12 9.69693799233430 l mu 2 13 11.16274135450545 l mu 2 14 12.73533398267939 l mu 3 0 0.18489349304988 l mu 3 1 0.45811194006689 l mu 3 2 0.84442088696409 l mu 3 3 1.33935071083244 l mu 3 4 1.94052434586327 l mu 3 5 2.64783173698773 l mu 3 6 3.46052300734602 l mu 3 7 4.37755225816564 l mu 3 8 5.39754912763946 l mu 3 9 6.51868445249997 l mu 3 10 7.73867560909791 l mu 3 11 9.05543860230587 l mu 3 12 10.46856920532764 l mu 3 13 11.98044099191742 l mu 3 14 13.59519616255452 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15