***************************************************** ***************************************************** 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 # # B_opt.dat, B8.0opt1.pao # # # B2_opt.dat, B8.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 5 max.occupied.N 2 total.electron 5.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # 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 4 Blochl.projector.num 5 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # 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 0.15 # 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 50.000 # default=20.000 (Hartree) num.of.partition 5000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -6.6289528319831 n= 2 l= 0 -0.3430469434811 n= 2 l= 1 -0.1278311643356 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14.0718307152641 Ekin = 24.5202757566382 EHart = 11.5866442673111 Exc = -3.8018814129080 Eec = -56.9055838367469 Etot = Ekin + EHart + Exc + Eec Etot = -24.6005452257056 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.34304712020509 l mu 0 1 0.08175533397650 l mu 0 2 0.47830571070303 l mu 0 3 1.06753238346260 l mu 0 4 1.83306013955965 l mu 0 5 2.76048050591450 l mu 0 6 3.83608450695506 l mu 0 7 5.04916707713203 l mu 0 8 6.39920555018510 l mu 0 9 7.89885580958050 l mu 0 10 9.56426811278900 l mu 0 11 11.40346812119031 l mu 0 12 13.41508463848317 l mu 0 13 15.59319911864980 l mu 0 14 17.93169700855015 l mu 1 0 -0.12782558700176 l mu 1 1 0.14912248624350 l mu 1 2 0.54097203350789 l mu 1 3 1.10604481493948 l mu 1 4 1.84141407019138 l mu 1 5 2.74422217682083 l mu 1 6 3.81386679702645 l mu 1 7 5.05063076768889 l mu 1 8 6.45487801335418 l mu 1 9 8.02680004058513 l mu 1 10 9.76627533427745 l mu 1 11 11.67281713565137 l mu 1 12 13.74559695379474 l mu 1 13 15.98352557573260 l mu 1 14 18.38537776296139 l mu 2 0 0.16737987487784 l mu 2 1 0.48958461666856 l mu 2 2 0.97989862228755 l mu 2 3 1.64207032874875 l mu 2 4 2.47229902181319 l mu 2 5 3.46881274745881 l mu 2 6 4.62986735704592 l mu 2 7 5.95420202952307 l mu 2 8 7.44119528031237 l mu 2 9 9.09076522639097 l mu 2 10 10.90324483155994 l mu 2 11 12.87921381442980 l mu 2 12 15.01930105058332 l mu 2 13 17.32399717859291 l mu 2 14 19.79351558705166 l mu 3 0 0.31913765500710 l mu 3 1 0.75261472265906 l mu 3 2 1.34144660000645 l mu 3 3 2.09567757412387 l mu 3 4 3.01915743245716 l mu 3 5 4.11425783355623 l mu 3 6 5.37975157537872 l mu 3 7 6.81124870381621 l mu 3 8 8.40509463034423 l mu 3 9 10.16101463836680 l mu 3 10 12.08042248187271 l mu 3 11 14.16295798031578 l mu 3 12 16.40607078112783 l mu 3 13 18.80762148907252 l mu 3 14 21.36749533988469 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15