***************************************************** ***************************************************** 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 # # Be_opt.dat, Be7a_1.pao # # # Befcc_opt.dat, Be7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 4 max.occupied.N 2 total.electron 4.0 valence.electron 2.0 # # 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 10000 # 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 4 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 1.20 # 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 60 # 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 8.0 # 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 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 40.000 # default=20.000 (Hartree) num.of.partition 1000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -8.0893231946214 (Hartree) NormRD= 0.0016959960556 SCF= 2 Eeigen= -8.3297864758851 (Hartree) NormRD= 0.0067051759091 SCF= 3 Eeigen= -8.3295792877602 (Hartree) NormRD= 0.0066889700729 SCF= 4 Eeigen= -8.2405268936233 (Hartree) NormRD= 0.0016795787511 SCF= 5 Eeigen= -8.1822812674237 (Hartree) NormRD= 0.0001926111452 SCF= 6 Eeigen= -8.1615420473950 (Hartree) NormRD= 0.0000138760285 SCF= 7 Eeigen= -8.1565066097748 (Hartree) NormRD= 0.0000008218186 SCF= 8 Eeigen= -8.1556195028110 (Hartree) NormRD= 0.0000000474896 SCF= 9 Eeigen= -8.1555144626514 (Hartree) NormRD= 0.0000000025491 SCF= 10 Eeigen= -8.1555108724607 (Hartree) NormRD= 0.0000000001112 SCF= 11 Eeigen= -8.1555127713069 (Hartree) NormRD= 0.0000000000052 SCF= 12 Eeigen= -8.1555128591046 (Hartree) NormRD= 0.0000000000043 SCF= 13 Eeigen= -8.1555128600184 (Hartree) NormRD= 0.0000000000043 SCF= 14 Eeigen= -8.1555128609313 (Hartree) NormRD= 0.0000000000043 SCF= 15 Eeigen= -8.1555128618435 (Hartree) NormRD= 0.0000000000043 SCF= 16 Eeigen= -8.1555128627549 (Hartree) NormRD= 0.0000000000043 SCF= 17 Eeigen= -8.1555128636657 (Hartree) NormRD= 0.0000000000043 SCF= 18 Eeigen= -8.1555128645756 (Hartree) NormRD= 0.0000000000043 SCF= 19 Eeigen= -8.1555128654848 (Hartree) NormRD= 0.0000000000043 SCF= 20 Eeigen= -8.1555128663932 (Hartree) NormRD= 0.0000000000043 SCF= 21 Eeigen= -8.1555128673009 (Hartree) NormRD= 0.0000000000042 SCF= 22 Eeigen= -8.1555128682078 (Hartree) NormRD= 0.0000000000042 SCF= 23 Eeigen= -8.1555128691140 (Hartree) NormRD= 0.0000000000042 SCF= 24 Eeigen= -8.1555128700195 (Hartree) NormRD= 0.0000000000042 SCF= 25 Eeigen= -8.1555128709242 (Hartree) NormRD= 0.0000000000042 SCF= 26 Eeigen= -8.1555128718281 (Hartree) NormRD= 0.0000000000042 SCF= 27 Eeigen= -8.1555128727312 (Hartree) NormRD= 0.0000000000042 SCF= 28 Eeigen= -8.1555128736336 (Hartree) NormRD= 0.0000000000042 SCF= 29 Eeigen= -8.1555128745352 (Hartree) NormRD= 0.0000000000042 SCF= 30 Eeigen= -8.1555128754361 (Hartree) NormRD= 0.0000000000042 SCF= 31 Eeigen= -8.1555128763362 (Hartree) NormRD= 0.0000000000042 SCF= 32 Eeigen= -8.1555128772356 (Hartree) NormRD= 0.0000000000042 SCF= 33 Eeigen= -8.1555128781342 (Hartree) NormRD= 0.0000000000041 SCF= 34 Eeigen= -8.1555128790320 (Hartree) NormRD= 0.0000000000041 SCF= 35 Eeigen= -8.1555128799291 (Hartree) NormRD= 0.0000000000041 SCF= 36 Eeigen= -8.1555128808254 (Hartree) NormRD= 0.0000000000041 SCF= 37 Eeigen= -8.1555128817210 (Hartree) NormRD= 0.0000000000041 SCF= 38 Eeigen= -8.1555128826158 (Hartree) NormRD= 0.0000000000041 SCF= 39 Eeigen= -8.1555128835099 (Hartree) NormRD= 0.0000000000041 SCF= 40 Eeigen= -8.1555128844032 (Hartree) NormRD= 0.0000000000041 SCF= 41 Eeigen= -8.1555128852957 (Hartree) NormRD= 0.0000000000041 SCF= 42 Eeigen= -8.1555128861876 (Hartree) NormRD= 0.0000000000041 SCF= 43 Eeigen= -8.1555128870787 (Hartree) NormRD= 0.0000000000041 SCF= 44 Eeigen= -8.1555128879690 (Hartree) NormRD= 0.0000000000041 SCF= 45 Eeigen= -8.1555128888586 (Hartree) NormRD= 0.0000000000040 SCF= 46 Eeigen= -8.1555128897475 (Hartree) NormRD= 0.0000000000040 SCF= 47 Eeigen= -8.1555128906356 (Hartree) NormRD= 0.0000000000040 SCF= 48 Eeigen= -8.1555128915230 (Hartree) NormRD= 0.0000000000040 SCF= 49 Eeigen= -8.1555128924096 (Hartree) NormRD= 0.0000000000040 SCF= 50 Eeigen= -8.1555128932954 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3.8838725234296 n= 2 l= 0 -0.1938839232181 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8.1555128932954 Ekin = 14.6085028250636 EHart = 7.2289570783306 Exc = -2.7316839470755 Eec = -33.7314842663461 Etot = Ekin + EHart + Exc + Eec Etot = -14.6257083100274 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.19388548806390 l mu 0 1 0.20939142552963 l mu 0 2 0.78612460516132 l mu 0 3 1.58941590197388 l mu 0 4 2.57889173691701 l mu 0 5 3.73377078771048 l mu 0 6 5.07612722827034 l mu 0 7 6.64285909216294 l mu 0 8 8.44096756425503 l mu 0 9 10.45616396829965 l mu 0 10 12.67648729611949 l mu 0 11 15.10153718476644 l mu 0 12 17.73759023442758 l mu 0 13 20.58830572981683 l mu 0 14 23.65202177233911 l mu 1 0 -0.05404863747201 l mu 1 1 0.27691697695963 l mu 1 2 0.81796170493163 l mu 1 3 1.58277616451254 l mu 1 4 2.56994184192347 l mu 1 5 3.78254213108858 l mu 1 6 5.22202320039317 l mu 1 7 6.88707392528063 l mu 1 8 8.77406969248388 l mu 1 9 10.87812017697631 l mu 1 10 13.19476229919056 l mu 1 11 15.72153498853772 l mu 1 12 18.45847180930917 l mu 1 13 21.40709651817843 l mu 1 14 24.56873809015570 l mu 2 0 0.21060207672361 l mu 2 1 0.64713437327702 l mu 2 2 1.32142089616002 l mu 2 3 2.21595673908033 l mu 2 4 3.32842106299207 l mu 2 5 4.65808282588794 l mu 2 6 6.20675410458498 l mu 2 7 7.97584978917274 l mu 2 8 9.96469556826571 l mu 2 9 12.17068081545482 l mu 2 10 14.59077370695115 l mu 2 11 17.22310693768883 l mu 2 12 20.06740125198643 l mu 2 13 23.12409113066122 l mu 2 14 26.39325171460513 l mu 3 0 0.40934968469956 l mu 3 1 0.97636013453720 l mu 3 2 1.76849672299329 l mu 3 3 2.78267049224613 l mu 3 4 4.01698655668731 l mu 3 5 5.46893826898314 l mu 3 6 7.13609080983164 l mu 3 7 9.01673857903875 l mu 3 8 11.10952434392226 l mu 3 9 13.41357709553461 l mu 3 10 15.92929172651205 l mu 3 11 18.65833715407155 l mu 3 12 21.60214846579387 l mu 3 13 24.76053247809793 l mu 3 14 28.13207352278857 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15