***************************************************** ***************************************************** 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 # # Lu_opt8.dat, Lu8a_1.pao # # # Lufcc_opt8.dat, Lu8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Lu8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Lu8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 71 max.occupied.N 6 total.electron 71.0 valence.electron 11.0 # # 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 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # 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 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 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 0.5 # default=1.0 pcc.ratio.origin 6.0 # 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 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2320.0054066404891 n= 2 l= 0 -394.8385192952632 n= 2 l= 1 -347.5739084051655 n= 3 l= 0 -89.4626336923933 n= 3 l= 1 -75.2629371283626 n= 3 l= 2 -58.1444833606128 n= 4 l= 0 -17.7868932949609 n= 4 l= 1 -13.1227693721640 n= 4 l= 2 -7.0197610203464 n= 4 l= 3 -0.3292743526441 n= 5 l= 0 -2.2128635190273 n= 5 l= 1 -1.1369922196026 n= 5 l= 2 -0.0416935314776 n= 6 l= 0 -0.1515669451018 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8927.7893878043251 Ekin = 16052.9887907776811 EHart = 5720.7766768970878 Exc = -298.1262353195200 Eec = -36034.7797273348842 Etot = Ekin + EHart + Exc + Eec Etot = -14559.1404949796361 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -2.21288541828552 l mu 0 1 -0.15446562552424 l mu 0 2 -0.05607141355546 l mu 0 3 0.44700655930942 l mu 0 4 1.17234994937581 l mu 0 5 2.09219282590827 l mu 0 6 3.19051979385840 l mu 0 7 4.45205396073271 l mu 0 8 5.86250608090866 l mu 0 9 7.41062477157812 l mu 0 10 9.09478251396233 l mu 0 11 10.92533603636526 l mu 0 12 12.91583037253485 l mu 0 13 15.07309600744731 l mu 0 14 17.39652430594075 l mu 1 0 -1.13700596797898 l mu 1 1 -0.30352870385114 l mu 1 2 0.08282150585789 l mu 1 3 0.63260357192885 l mu 1 4 1.39576077467485 l mu 1 5 2.35128640907602 l mu 1 6 3.48782848105814 l mu 1 7 4.79495324889487 l mu 1 8 6.26450636368994 l mu 1 9 7.89052200608741 l mu 1 10 9.67009347993806 l mu 1 11 11.60425111367048 l mu 1 12 13.69644719491962 l mu 1 13 15.94961235822317 l mu 1 14 18.36463597126271 l mu 2 0 -0.04168613459459 l mu 2 1 -0.05752450050714 l mu 2 2 0.35235261332111 l mu 2 3 0.97207661291364 l mu 2 4 1.78058722081354 l mu 2 5 2.76852249191463 l mu 2 6 3.92973873217726 l mu 2 7 5.25910719915416 l mu 2 8 6.75432243306915 l mu 2 9 8.41585517442561 l mu 2 10 10.24435856817757 l mu 2 11 12.23925982342379 l mu 2 12 14.39898742110408 l mu 2 13 16.72168250479984 l mu 2 14 19.20608456833581 l mu 3 0 0.03009831398080 l mu 3 1 0.36382299890843 l mu 3 2 0.86773715503205 l mu 3 3 1.53406763796062 l mu 3 4 2.36873470085133 l mu 3 5 3.39171440091590 l mu 3 6 4.61045650061931 l mu 3 7 6.01236355836304 l mu 3 8 7.58091433852089 l mu 3 9 9.31168788473981 l mu 3 10 11.20992124420195 l mu 3 11 13.27712096778967 l mu 3 12 15.50917457200370 l mu 3 13 17.90401646471804 l mu 3 14 20.46281983208369 l mu 4 0 0.23398793354271 l mu 4 1 0.69131192058703 l mu 4 2 1.34264420380845 l mu 4 3 2.17585353685288 l mu 4 4 3.17558540325006 l mu 4 5 4.31708600759769 l mu 4 6 5.59889638589204 l mu 4 7 7.04775717264440 l mu 4 8 8.68017797576105 l mu 4 9 10.49224346730710 l mu 4 10 12.47689505048753 l mu 4 11 14.63066966472493 l mu 4 12 16.95283958862560 l mu 4 13 19.44301015840052 l mu 4 14 22.09849694955333 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15