***************************************************** ***************************************************** 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 1 # # Bi_opt.dat, Bi8.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Bi8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Bi8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 83 max.occupied.N 6 total.electron 83.0 valence.electron 15.0 # # 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 0.350 # 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 6 0 5 2 1.10 0.0 1 5 3 1.90 0.2 2 6 0 2.00 0.0 3 6 1 2.20 0.0 4 7 0 2.20 -1.0 5 7 1 2.80 0.2 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 80 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # 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 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 4000 # 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 -3324.4847210933549 n= 2 l= 0 -597.1072903539284 n= 2 l= 1 -511.2998848025439 n= 3 l= 0 -144.1360132854246 n= 3 l= 1 -119.5961105619990 n= 3 l= 2 -94.7899786698321 n= 4 l= 0 -33.0752856874095 n= 4 l= 1 -25.0243602946830 n= 4 l= 2 -15.7753620172063 n= 4 l= 3 -5.5967541096523 n= 5 l= 0 -5.7707136872490 n= 5 l= 1 -3.5082634539489 n= 5 l= 2 -0.9834816519502 n= 6 l= 0 -0.5202348165964 n= 6 l= 1 -0.1579205225685 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13361.0767750196992 Ekin = 24732.4745548363244 EHart = 8277.2545020849684 Exc = -390.9676878116315 Eec = -54139.9462311649477 Etot = Ekin + EHart + Exc + Eec Etot = -21521.1848620552846 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.52023790204782 l mu 0 1 0.05589614891402 l mu 0 2 0.48906188810034 l mu 0 3 1.14369686191428 l mu 0 4 1.97999083243865 l mu 0 5 2.96469144619387 l mu 0 6 4.06329815056641 l mu 0 7 5.26747428668804 l mu 0 8 6.60905163694864 l mu 0 9 8.11624211315655 l mu 0 10 9.79148197266895 l mu 0 11 11.63147221839674 l mu 0 12 13.63566406341457 l mu 0 13 15.80282216530411 l mu 0 14 18.13092984794829 l mu 1 0 -0.15792128015792 l mu 1 1 0.18743383697834 l mu 1 2 0.67576643668393 l mu 1 3 1.36014847408595 l mu 1 4 2.20436746706339 l mu 1 5 3.18513334537903 l mu 1 6 4.30823010525221 l mu 1 7 5.59345642006260 l mu 1 8 7.04367045699104 l mu 1 9 8.65215841767159 l mu 1 10 10.41913599620127 l mu 1 11 12.34819891040801 l mu 1 12 14.43874188253536 l mu 1 13 16.68890896279623 l mu 1 14 19.09942490241784 l mu 2 0 -0.98347185530175 l mu 2 1 0.11623687068400 l mu 2 2 0.45635875906101 l mu 2 3 1.01950940086158 l mu 2 4 1.78010104108800 l mu 2 5 2.72891817895854 l mu 2 6 3.85914939874543 l mu 2 7 5.16583358565785 l mu 2 8 6.64483434924707 l mu 2 9 8.29273353083519 l mu 2 10 10.10694906417554 l mu 2 11 12.08586243985380 l mu 2 12 14.22877339021834 l mu 2 13 16.53562750559239 l mu 2 14 19.00660482186247 l mu 3 0 0.26374420062690 l mu 3 1 0.58532097553236 l mu 3 2 1.02453755323510 l mu 3 3 1.63685809392273 l mu 3 4 2.44441002361226 l mu 3 5 3.44393327537665 l mu 3 6 4.63046516466163 l mu 3 7 5.99868242196127 l mu 3 8 7.54264172477071 l mu 3 9 9.25669312361785 l mu 3 10 11.13716026263110 l mu 3 11 13.18317327518933 l mu 3 12 15.39556086898054 l mu 3 13 17.77472873559983 l mu 3 14 20.31964536521646 l mu 4 0 0.44216113168906 l mu 4 1 0.92946188985307 l mu 4 2 1.56770515499556 l mu 4 3 2.37460741516848 l mu 4 4 3.36373499256334 l mu 4 5 4.53433218086890 l mu 4 6 5.87728860954958 l mu 4 7 7.38493682164190 l mu 4 8 9.05354297920795 l mu 4 9 10.88181738537870 l mu 4 10 12.87117550122156 l mu 4 11 15.02412360792263 l mu 4 12 17.34086417698260 l mu 4 13 19.82045751971925 l mu 4 14 22.46309221112612 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15