***************************************************** ***************************************************** 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 # # In_opt9.dat, In9a_1.pao # # # Infcc_opt9.dat, In9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name In9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile In9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 49 max.occupied.N 5 total.electron 49.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 0.400 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.15 # default=1.0 pcc.ratio.origin 5.0 # 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 1200 # 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 -1018.7715467836879 n= 2 l= 0 -152.5365898664018 n= 2 l= 1 -136.9599346040854 n= 3 l= 0 -28.9391338251462 n= 3 l= 1 -23.8311305656072 n= 3 l= 2 -15.8840587541940 n= 4 l= 0 -4.3835304321053 n= 4 l= 1 -2.8607972598511 n= 4 l= 2 -0.6754298209133 n= 5 l= 0 -0.2942232888385 n= 5 l= 1 -0.0835583620347 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3557.4396670827296 Ekin = 6152.0090021970655 EHart = 2370.7018490925120 Exc = -158.9596817872991 Eec = -14244.3473264851582 Etot = Ekin + EHart + Exc + Eec Etot = -5880.5961569828796 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.29422438500137 l mu 0 1 -0.16073746084019 l mu 0 2 0.17132664271330 l mu 0 3 0.66677801651594 l mu 0 4 1.30469414751838 l mu 0 5 2.05752915383837 l mu 0 6 2.90164410923318 l mu 0 7 3.83847196385641 l mu 0 8 4.89482821052592 l mu 0 9 6.08627570713802 l mu 0 10 7.40959382637749 l mu 0 11 8.86028419535423 l mu 0 12 10.43852135179276 l mu 0 13 12.14506762703686 l mu 0 14 13.97886635500741 l mu 1 0 -0.08355947984982 l mu 1 1 -0.06763432273886 l mu 1 2 0.28838290210511 l mu 1 3 0.80248199731111 l mu 1 4 1.45064357394463 l mu 1 5 2.21802201270019 l mu 1 6 3.10310513841074 l mu 1 7 4.11314936363751 l mu 1 8 5.25187055310140 l mu 1 9 6.51749935312457 l mu 1 10 7.90873240251925 l mu 1 11 9.42645394323980 l mu 1 12 11.07122299961927 l mu 1 13 12.84250452375722 l mu 1 14 14.74002898454394 l mu 2 0 -0.67543028282629 l mu 2 1 -0.15101047769293 l mu 2 2 0.10050051210104 l mu 2 3 0.50345928274434 l mu 2 4 1.06185206304992 l mu 2 5 1.76862004054180 l mu 2 6 2.61892664730089 l mu 2 7 3.60933986427315 l mu 2 8 4.73733140399145 l mu 2 9 6.00098718142909 l mu 2 10 7.39886277618196 l mu 2 11 8.92985954212584 l mu 2 12 10.59311287401682 l mu 2 13 12.38790860625690 l mu 2 14 14.31363192460232 l mu 3 0 0.02524089268941 l mu 3 1 0.29481084950741 l mu 3 2 0.72400191444639 l mu 3 3 1.31314568331124 l mu 3 4 2.05180582210176 l mu 3 5 2.92129147635567 l mu 3 6 3.91227357688266 l mu 3 7 5.03142864756289 l mu 3 8 6.28197572597813 l mu 3 9 7.65683158906710 l mu 3 10 9.15485333045561 l mu 3 11 10.78183946480706 l mu 3 12 12.53811001904122 l mu 3 13 14.42136874607427 l mu 3 14 16.43285900236135 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15