***************************************************** ***************************************************** 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 # # Ta_opt9.dat, Ta9a_1.pao # # # Tabcc_opt9.dat, Ta9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 73 max.occupied.N 6 total.electron 73.0 valence.electron 13.0 # # 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 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 0.500 # 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 1.80 # default=smallest_cutoff_vps local.origin.ratio 2.21 # 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 100 # 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 0.6 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-11922.5281937251766 (Hartree) NormRD=166834.9328595798288 SCF= 2 Eeigen=-10502.2237778130620 (Hartree) NormRD=155140.2420431498322 SCF= 3 Eeigen=-10499.4326237872465 (Hartree) NormRD=150554.1666212721611 SCF= 4 Eeigen=-10806.2861147740459 (Hartree) NormRD=36796.7486088653677 SCF= 5 Eeigen=-9736.0306461199179 (Hartree) NormRD=7940.3344529142387 SCF= 6 Eeigen=-9660.1238552016021 (Hartree) NormRD=1759.2285611140762 SCF= 7 Eeigen=-9595.4783816467061 (Hartree) NormRD=422.2174767328510 SCF= 8 Eeigen=-9593.2574781045114 (Hartree) NormRD=101.9194840044400 SCF= 9 Eeigen=-9581.2120760707348 (Hartree) NormRD= 24.7021473233301 SCF= 10 Eeigen=-9583.7859374578929 (Hartree) NormRD= 6.0155643593373 SCF= 11 Eeigen=-9580.9702208161561 (Hartree) NormRD= 1.4695435210809 SCF= 12 Eeigen=-9581.7830678703849 (Hartree) NormRD= 0.3586840540228 SCF= 13 Eeigen=-9580.8951716874672 (Hartree) NormRD= 0.0877710563539 SCF= 14 Eeigen=-9581.1498740793631 (Hartree) NormRD= 0.0215715068339 SCF= 15 Eeigen=-9580.8963835406521 (Hartree) NormRD= 0.0052853343524 SCF= 16 Eeigen=-9580.9724842402302 (Hartree) NormRD= 0.0013018571045 SCF= 17 Eeigen=-9580.9005536973382 (Hartree) NormRD= 0.0003189903176 SCF= 18 Eeigen=-9580.9234023698336 (Hartree) NormRD= 0.0000787113028 SCF= 19 Eeigen=-9580.9030712918429 (Hartree) NormRD= 0.0000192717957 SCF= 20 Eeigen=-9580.9099522581619 (Hartree) NormRD= 0.0000047632437 SCF= 21 Eeigen=-9580.9042153181708 (Hartree) NormRD= 0.0000011646780 SCF= 22 Eeigen=-9580.9062906129839 (Hartree) NormRD= 0.0000002883809 SCF= 23 Eeigen=-9580.9046731800572 (Hartree) NormRD= 0.0000000703850 SCF= 24 Eeigen=-9580.9052932808372 (Hartree) NormRD= 0.0000000174634 SCF= 25 Eeigen=-9580.9048385238930 (Hartree) NormRD= 0.0000000042528 SCF= 26 Eeigen=-9580.9050244028731 (Hartree) NormRD= 0.0000000010579 SCF= 27 Eeigen=-9580.9048943861271 (Hartree) NormRD= 0.0000000002569 SCF= 28 Eeigen=-9580.9049523769645 (Hartree) NormRD= 0.0000000000642 SCF= 29 Eeigen=-9580.9049433208766 (Hartree) NormRD= 0.0000000000483 SCF= 30 Eeigen=-9580.9049429404513 (Hartree) NormRD= 0.0000000000475 SCF= 31 Eeigen=-9580.9049428751878 (Hartree) NormRD= 0.0000000000474 SCF= 32 Eeigen=-9580.9049428147246 (Hartree) NormRD= 0.0000000000473 SCF= 33 Eeigen=-9580.9049427567916 (Hartree) NormRD= 0.0000000000472 SCF= 34 Eeigen=-9580.9049427001573 (Hartree) NormRD= 0.0000000000471 SCF= 35 Eeigen=-9580.9049426442434 (Hartree) NormRD= 0.0000000000470 SCF= 36 Eeigen=-9580.9049425888097 (Hartree) NormRD= 0.0000000000469 SCF= 37 Eeigen=-9580.9049425341127 (Hartree) NormRD= 0.0000000000468 SCF= 38 Eeigen=-9580.9049424790483 (Hartree) NormRD= 0.0000000000467 SCF= 39 Eeigen=-9580.9049424246659 (Hartree) NormRD= 0.0000000000466 SCF= 40 Eeigen=-9580.9049423703636 (Hartree) NormRD= 0.0000000000465 SCF= 41 Eeigen=-9580.9049423157503 (Hartree) NormRD= 0.0000000000464 SCF= 42 Eeigen=-9580.9049422618173 (Hartree) NormRD= 0.0000000000463 SCF= 43 Eeigen=-9580.9049422080352 (Hartree) NormRD= 0.0000000000462 SCF= 44 Eeigen=-9580.9049421538730 (Hartree) NormRD= 0.0000000000462 SCF= 45 Eeigen=-9580.9049421003783 (Hartree) NormRD= 0.0000000000461 SCF= 46 Eeigen=-9580.9049420470619 (Hartree) NormRD= 0.0000000000460 SCF= 47 Eeigen=-9580.9049419933272 (Hartree) NormRD= 0.0000000000459 SCF= 48 Eeigen=-9580.9049419402272 (Hartree) NormRD= 0.0000000000458 SCF= 49 Eeigen=-9580.9049418873401 (Hartree) NormRD= 0.0000000000457 SCF= 50 Eeigen=-9580.9049418340874 (Hartree) NormRD= 0.0000000000456 SCF= 51 Eeigen=-9580.9049417814858 (Hartree) NormRD= 0.0000000000455 SCF= 52 Eeigen=-9580.9049417290389 (Hartree) NormRD= 0.0000000000454 SCF= 53 Eeigen=-9580.9049416762227 (Hartree) NormRD= 0.0000000000453 SCF= 54 Eeigen=-9580.9049416240650 (Hartree) NormRD= 0.0000000000452 SCF= 55 Eeigen=-9580.9049415720656 (Hartree) NormRD= 0.0000000000451 SCF= 56 Eeigen=-9580.9049415196769 (Hartree) NormRD= 0.0000000000450 SCF= 57 Eeigen=-9580.9049414679357 (Hartree) NormRD= 0.0000000000449 SCF= 58 Eeigen=-9580.9049414163637 (Hartree) NormRD= 0.0000000000448 SCF= 59 Eeigen=-9580.9049413644134 (Hartree) NormRD= 0.0000000000448 SCF= 60 Eeigen=-9580.9049413131397 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2471.1508167491502 n= 2 l= 0 -424.4895537936957 n= 2 l= 1 -372.2585464209898 n= 3 l= 0 -97.2430669263412 n= 3 l= 1 -81.6901767885250 n= 3 l= 2 -63.4584978642083 n= 4 l= 0 -19.8202780062470 n= 4 l= 1 -14.7127713093743 n= 4 l= 2 -8.1520302639020 n= 4 l= 3 -0.9042462375773 n= 5 l= 0 -2.6714310716539 n= 5 l= 1 -1.4413866888972 n= 5 l= 2 -0.1272879084471 n= 6 l= 0 -0.1953843198605 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9580.9049413131397 Ekin = 17306.0049043190775 EHart = 6112.7167169710328 Exc = -312.8613302742750 Eec = -38705.6419606079144 Etot = Ekin + EHart + Exc + Eec Etot = -15599.7816695920792 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.67146637251316 l mu 0 1 -0.19880538148717 l mu 0 2 -0.35766005217939 l mu 0 3 0.00399742995713 l mu 0 4 0.52511939844520 l mu 0 5 1.21150079703396 l mu 0 6 2.05095472531493 l mu 0 7 3.03404928031603 l mu 0 8 4.15255904598083 l mu 0 9 5.39860279516728 l mu 0 10 6.76447503917082 l mu 0 11 8.24367095463067 l mu 0 12 9.83298165791602 l mu 0 13 11.53425734632372 l mu 0 14 13.35355947273385 l mu 1 0 -1.44140788610317 l mu 1 1 -0.70423903685021 l mu 1 2 -0.24240627941589 l mu 1 3 0.13968770337904 l mu 1 4 0.69436651603384 l mu 1 5 1.40975738633022 l mu 1 6 2.27563721869478 l mu 1 7 3.28483148751680 l mu 1 8 4.43133654603966 l mu 1 9 5.71003635454807 l mu 1 10 7.11666034569657 l mu 1 11 8.64799323709475 l mu 1 12 10.30221754484666 l mu 1 13 12.07907257299324 l mu 1 14 13.97953705437351 l mu 2 0 -0.12728105690334 l mu 2 1 -0.36042730520947 l mu 2 2 -0.04764349698452 l mu 2 3 0.39295042862414 l mu 2 4 0.99309457183522 l mu 2 5 1.74338439286950 l mu 2 6 2.63647564946534 l mu 2 7 3.66769013050921 l mu 2 8 4.83364726044018 l mu 2 9 6.13204458228702 l mu 2 10 7.56161643377016 l mu 2 11 9.12177738240052 l mu 2 12 10.81215078550307 l mu 2 13 12.63225207847120 l mu 2 14 14.58144073350184 l mu 3 0 -0.22054693919495 l mu 3 1 0.04002220851128 l mu 3 2 0.45241486436639 l mu 3 3 1.00875994204414 l mu 3 4 1.69593222585237 l mu 3 5 2.50687800359871 l mu 3 6 3.44832958156380 l mu 3 7 4.52979072483861 l mu 3 8 5.75501056442178 l mu 3 9 7.12271349463232 l mu 3 10 8.62873505330280 l mu 3 11 10.26816077055464 l mu 3 12 12.03840399341383 l mu 3 13 13.93978870015761 l mu 3 14 15.97238740740351 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15