***************************************************** ***************************************************** 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 # # I_opt7.dat, I7a_1.pao # # # NaI_opt7.dat, I7b_2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name I7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile I7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 53 max.occupied.N 5 total.electron 53.0 valence.electron 7.0 # # 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 0.600 # 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 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 2.20 # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 3000 # 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 -1210.6650621840422 n= 2 l= 0 -187.0397943548892 n= 2 l= 1 -167.9391519598961 n= 3 l= 0 -37.7425306065409 n= 3 l= 1 -31.5449701185175 n= 3 l= 2 -22.2413206117486 n= 4 l= 0 -6.6166139554224 n= 4 l= 1 -4.6730643580927 n= 4 l= 2 -1.8349267752707 n= 5 l= 0 -0.6288424966112 n= 5 l= 1 -0.2502752437241 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4352.3426559028630 Ekin = 7501.7727816667575 EHart = 2816.6971959279390 Exc = -180.4135764944069 Eec = -17253.1046523318255 Etot = Ekin + EHart + Exc + Eec Etot = -7115.0482512315357 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.62884569464490 l mu 0 1 -0.17376004271743 l mu 0 2 0.39108591551541 l mu 0 3 1.23354012197397 l mu 0 4 2.28923965990245 l mu 0 5 3.49967104818631 l mu 0 6 4.85817482170164 l mu 0 7 6.41720033285021 l mu 0 8 8.20026122141218 l mu 0 9 10.19903992859274 l mu 0 10 12.41249671216089 l mu 0 11 14.84218682635423 l mu 0 12 17.48396085438310 l mu 0 13 20.33577964301903 l mu 0 14 23.39990750294043 l mu 1 0 -0.25027516447964 l mu 1 1 -0.03572672700551 l mu 1 2 0.57002248833920 l mu 1 3 1.43962545081308 l mu 1 4 2.50902006567350 l mu 1 5 3.75052885408201 l mu 1 6 5.19550304562301 l mu 1 7 6.87863982548194 l mu 1 8 8.78971093083350 l mu 1 9 10.90652288275983 l mu 1 10 13.22668136489832 l mu 1 11 15.76074620953160 l mu 1 12 18.51121799103932 l mu 1 13 21.47233726524360 l mu 1 14 24.64229636655008 l mu 2 0 -0.18223042668041 l mu 2 1 0.24673538131286 l mu 2 2 0.93051070947106 l mu 2 3 1.82335793592894 l mu 2 4 2.89327488478840 l mu 2 5 4.19139373543683 l mu 2 6 5.74937406841415 l mu 2 7 7.53567655449821 l mu 2 8 9.52524139395912 l mu 2 9 11.72654907721287 l mu 2 10 14.14862539593320 l mu 2 11 16.78446748108020 l mu 2 12 19.63055751935050 l mu 2 13 22.69070888406716 l mu 2 14 25.96434758956848 l mu 3 0 -0.21006099637980 l mu 3 1 0.16753876059982 l mu 3 2 0.70698273526354 l mu 3 3 1.53484417938452 l mu 3 4 2.63741555826661 l mu 3 5 3.98875911173700 l mu 3 6 5.55620486640304 l mu 3 7 7.32822085190569 l mu 3 8 9.32463573291664 l mu 3 9 11.56138226069857 l mu 3 10 14.02926391338798 l mu 3 11 16.71536227718875 l mu 3 12 19.61965217909500 l mu 3 13 22.74522505760113 l mu 3 14 26.08891996197320 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15