***************************************************** ***************************************************** 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 # # Y_opt.dat, Y8.0opt1.pao # # # YO_opt.dat, a part of Y8.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Y8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Y8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 39 max.occupied.N 5 total.electron 39.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 7 Blochl.projector.num 4 # 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 -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 70 # 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 0.1 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -619.2484461998240 n= 2 l= 0 -84.8385542862296 n= 2 l= 1 -75.5564797911885 n= 3 l= 0 -13.5178137187617 n= 3 l= 1 -10.5017000021412 n= 3 l= 2 -5.5254302262515 n= 4 l= 0 -1.7336761453709 n= 4 l= 1 -0.9976526788864 n= 4 l= 2 -0.0681712596090 n= 5 l= 0 -0.1275927229023 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2016.5896345015972 Ekin = 3481.1419493740500 EHart = 1400.5715630934751 Exc = -110.0363383506626 Eec = -8156.1971758687760 Etot = Ekin + EHart + Exc + Eec Etot = -3384.5200017519137 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.73368636466386 l mu 0 1 -0.13151643920898 l mu 0 2 0.22678371392456 l mu 0 3 0.76196318636952 l mu 0 4 1.50082050707871 l mu 0 5 2.41430194664039 l mu 0 6 3.48239750771706 l mu 0 7 4.69135168799022 l mu 0 8 6.04255271094264 l mu 0 9 7.54903506785348 l mu 0 10 9.22298152796986 l mu 0 11 11.06658518571141 l mu 0 12 13.07461492925681 l mu 0 13 15.24215323440633 l mu 0 14 17.56847399825572 l mu 1 0 -0.99766253687899 l mu 1 1 -0.01045580690507 l mu 1 2 0.35635258113621 l mu 1 3 0.93036627102953 l mu 1 4 1.70339152315188 l mu 1 5 2.65844714894603 l mu 1 6 3.78509945702684 l mu 1 7 5.07383927834874 l mu 1 8 6.52018822494723 l mu 1 9 8.12355395557610 l mu 1 10 9.88599987797337 l mu 1 11 11.81057267907165 l mu 1 12 13.89854404841935 l mu 1 13 16.14880529552534 l mu 1 14 18.55963860628120 l mu 2 0 -0.06816332964110 l mu 2 1 0.19717991631212 l mu 2 2 0.62554413755408 l mu 2 3 1.25142110512988 l mu 2 4 2.05495742968122 l mu 2 5 3.03078745604206 l mu 2 6 4.17682304084788 l mu 2 7 5.49090840651694 l mu 2 8 6.97361008054450 l mu 2 9 8.62646176826770 l mu 2 10 10.44881224169075 l mu 2 11 12.43824435691574 l mu 2 12 14.59199316449710 l mu 2 13 16.90786358077354 l mu 2 14 19.38510300436017 l mu 3 0 0.24459717089917 l mu 3 1 0.60210688619891 l mu 3 2 1.08385638091716 l mu 3 3 1.71896549843209 l mu 3 4 2.53053260781795 l mu 3 5 3.52040883776866 l mu 3 6 4.69137784570220 l mu 3 7 6.04476653838217 l mu 3 8 7.57776593438632 l mu 3 9 9.28652543747767 l mu 3 10 11.16643362065021 l mu 3 11 13.21306751239184 l mu 3 12 15.42413035503913 l mu 3 13 17.79956149527712 l mu 3 14 20.34013717900334 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15