***************************************************** ***************************************************** 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 3 # # F_opt.dat, F5a_1.pao # # # NaF_opt.dat, F5b_2.pao # # # F2_opt.dat, F5c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name F5.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile F5.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 9 max.occupied.N 2 total.electron 9.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 9.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 1200 # 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 -24.3553999908699 n= 2 l= 0 -1.0883100169480 n= 2 l= 1 -0.3978077457608 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -52.8764587444395 Ekin = 99.6662308791725 EHart = 49.7675353878578 Exc = -10.2187887869436 Eec = -238.9471834585826 Etot = Ekin + EHart + Exc + Eec Etot = -99.7322059784960 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.08831611107541 l mu 0 1 0.22044788220540 l mu 0 2 1.19238437490376 l mu 0 3 2.65924302170675 l mu 0 4 4.55662938253743 l mu 0 5 6.85701242729584 l mu 0 6 9.56971081955115 l mu 0 7 12.71644854556394 l mu 0 8 16.30199839057900 l mu 0 9 20.31455962715788 l mu 0 10 24.74399629573399 l mu 0 11 29.59140883608708 l mu 0 12 34.86266665227021 l mu 0 13 40.55899500246403 l mu 0 14 46.67723404124692 l mu 1 0 -0.39781552446476 l mu 1 1 0.38815313621216 l mu 1 2 1.38409911945097 l mu 1 3 2.86540672083327 l mu 1 4 4.82665003842255 l mu 1 5 7.26098120555177 l mu 1 6 10.15599382181964 l mu 1 7 13.49340870268170 l mu 1 8 17.25557805463340 l mu 1 9 21.43407369640239 l mu 1 10 26.03285405644487 l mu 1 11 31.06117783847026 l mu 1 12 36.52314680635126 l mu 1 13 42.41489668428729 l mu 1 14 48.73022103894800 l mu 2 0 0.52929696207449 l mu 2 1 1.41005160668304 l mu 2 2 2.69095499434498 l mu 2 3 4.40557546595229 l mu 2 4 6.56800306185869 l mu 2 5 9.18647433237880 l mu 2 6 12.26231483313236 l mu 2 7 15.78991776000374 l mu 2 8 19.75893492417999 l mu 2 9 24.15910138381443 l mu 2 10 28.98477058811559 l mu 2 11 34.23556896364328 l mu 2 12 39.91294622615790 l mu 2 13 46.01670828990413 l mu 2 14 52.54496509665451 l mu 3 0 0.92963122288738 l mu 3 1 2.26188905489464 l mu 3 2 4.09396720252012 l mu 3 3 6.11754024985268 l mu 3 4 8.39704614159878 l mu 3 5 11.21343059108611 l mu 3 6 14.43555125463713 l mu 3 7 18.13298822638606 l mu 3 8 22.28246476868133 l mu 3 9 26.85516829667767 l mu 3 10 31.87174022479615 l mu 3 11 37.31512827997791 l mu 3 12 43.19149029757261 l mu 3 13 49.49348289092399 l mu 3 14 56.22154870487932 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15