***************************************************** ***************************************************** 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 # # Ta_opt7.dat, Ta7.0a.pao # # # Tabcc_opt7.dat, Ta7.0b.pao # # # Ta2_opt7.dat, Ta7.0c.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta7.0p # 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 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.3 # 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 7.0 # 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 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-11922.5279456676344 (Hartree) NormRD=166816.6806335037109 SCF= 2 Eeigen=-10502.2765881514333 (Hartree) NormRD=155140.4820096906333 SCF= 3 Eeigen=-10499.4369058178199 (Hartree) NormRD=150547.8971750878263 SCF= 4 Eeigen=-10805.6048877459707 (Hartree) NormRD=36791.3125795731758 SCF= 5 Eeigen=-9737.7367884368814 (Hartree) NormRD=7942.9067176500857 SCF= 6 Eeigen=-9660.6878047829650 (Hartree) NormRD=1758.7573189614384 SCF= 7 Eeigen=-9595.6494483124170 (Hartree) NormRD=422.1936813980578 SCF= 8 Eeigen=-9593.1510836679699 (Hartree) NormRD=101.9353882041322 SCF= 9 Eeigen=-9580.4106578265510 (Hartree) NormRD= 24.7111064615125 SCF= 10 Eeigen=-9582.3448238901146 (Hartree) NormRD= 6.0180724286593 SCF= 11 Eeigen=-9579.2166016553620 (Hartree) NormRD= 1.4675290563385 SCF= 12 Eeigen=-9579.8605469878185 (Hartree) NormRD= 0.3592994939681 SCF= 13 Eeigen=-9578.9999948113636 (Hartree) NormRD= 0.0879167179222 SCF= 14 Eeigen=-9579.1836595373970 (Hartree) NormRD= 0.0215966850721 SCF= 15 Eeigen=-9578.9466143902464 (Hartree) NormRD= 0.0052926241334 SCF= 16 Eeigen=-9578.9993936228457 (Hartree) NormRD= 0.0013029042700 SCF= 17 Eeigen=-9578.9346204747872 (Hartree) NormRD= 0.0003194024784 SCF= 18 Eeigen=-9578.9500111402303 (Hartree) NormRD= 0.0000787445480 SCF= 19 Eeigen=-9578.9324300643239 (Hartree) NormRD= 0.0000192955835 SCF= 20 Eeigen=-9578.9369559945299 (Hartree) NormRD= 0.0000047626612 SCF= 21 Eeigen=-9578.9322064777516 (Hartree) NormRD= 0.0000011659713 SCF= 22 Eeigen=-9578.9335447697376 (Hartree) NormRD= 0.0000002881142 SCF= 23 Eeigen=-9578.9322593320940 (Hartree) NormRD= 0.0000000704430 SCF= 24 Eeigen=-9578.9326558426892 (Hartree) NormRD= 0.0000000174272 SCF= 25 Eeigen=-9578.9323100720303 (Hartree) NormRD= 0.0000000042543 SCF= 26 Eeigen=-9578.9324264386487 (Hartree) NormRD= 0.0000000010539 SCF= 27 Eeigen=-9578.9323334560595 (Hartree) NormRD= 0.0000000002568 SCF= 28 Eeigen=-9578.9323675137493 (Hartree) NormRD= 0.0000000000637 SCF= 29 Eeigen=-9578.9323610924021 (Hartree) NormRD= 0.0000000000481 SCF= 30 Eeigen=-9578.9323608299383 (Hartree) NormRD= 0.0000000000473 SCF= 31 Eeigen=-9578.9323607985662 (Hartree) NormRD= 0.0000000000472 SCF= 32 Eeigen=-9578.9323607672886 (Hartree) NormRD= 0.0000000000471 SCF= 33 Eeigen=-9578.9323607361057 (Hartree) NormRD= 0.0000000000470 SCF= 34 Eeigen=-9578.9323607049919 (Hartree) NormRD= 0.0000000000469 SCF= 35 Eeigen=-9578.9323606739799 (Hartree) NormRD= 0.0000000000468 SCF= 36 Eeigen=-9578.9323606430225 (Hartree) NormRD= 0.0000000000468 SCF= 37 Eeigen=-9578.9323606121707 (Hartree) NormRD= 0.0000000000467 SCF= 38 Eeigen=-9578.9323605813879 (Hartree) NormRD= 0.0000000000466 SCF= 39 Eeigen=-9578.9323605507197 (Hartree) NormRD= 0.0000000000465 SCF= 40 Eeigen=-9578.9323605201116 (Hartree) NormRD= 0.0000000000464 SCF= 41 Eeigen=-9578.9323604895762 (Hartree) NormRD= 0.0000000000463 SCF= 42 Eeigen=-9578.9323604591209 (Hartree) NormRD= 0.0000000000462 SCF= 43 Eeigen=-9578.9323604287874 (Hartree) NormRD= 0.0000000000461 SCF= 44 Eeigen=-9578.9323603985194 (Hartree) NormRD= 0.0000000000460 SCF= 45 Eeigen=-9578.9323603683024 (Hartree) NormRD= 0.0000000000459 SCF= 46 Eeigen=-9578.9323603381927 (Hartree) NormRD= 0.0000000000458 SCF= 47 Eeigen=-9578.9323603081630 (Hartree) NormRD= 0.0000000000457 SCF= 48 Eeigen=-9578.9323602782115 (Hartree) NormRD= 0.0000000000456 SCF= 49 Eeigen=-9578.9323602483146 (Hartree) NormRD= 0.0000000000455 SCF= 50 Eeigen=-9578.9323602185086 (Hartree) NormRD= 0.0000000000454 SCF= 51 Eeigen=-9578.9323601888063 (Hartree) NormRD= 0.0000000000453 SCF= 52 Eeigen=-9578.9323601591823 (Hartree) NormRD= 0.0000000000453 SCF= 53 Eeigen=-9578.9323601296310 (Hartree) NormRD= 0.0000000000452 SCF= 54 Eeigen=-9578.9323601001488 (Hartree) NormRD= 0.0000000000451 SCF= 55 Eeigen=-9578.9323600707467 (Hartree) NormRD= 0.0000000000450 SCF= 56 Eeigen=-9578.9323600414427 (Hartree) NormRD= 0.0000000000449 SCF= 57 Eeigen=-9578.9323600121825 (Hartree) NormRD= 0.0000000000448 SCF= 58 Eeigen=-9578.9323599830077 (Hartree) NormRD= 0.0000000000447 SCF= 59 Eeigen=-9578.9323599539530 (Hartree) NormRD= 0.0000000000446 SCF= 60 Eeigen=-9578.9323599249310 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2471.1314188118240 n= 2 l= 0 -424.4625027933457 n= 2 l= 1 -372.2307124147485 n= 3 l= 0 -97.2155630183072 n= 3 l= 1 -81.6625143816999 n= 3 l= 2 -63.4307804351300 n= 4 l= 0 -19.7926503061388 n= 4 l= 1 -14.6850968949283 n= 4 l= 2 -8.1243458643329 n= 4 l= 3 -0.8766526165840 n= 5 l= 0 -2.6441377747894 n= 5 l= 1 -1.4146807066841 n= 5 l= 2 -0.1039202229911 n= 6 l= 0 -0.1728139159897 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9578.9323599249310 Ekin = 17306.1904835524510 EHart = 6114.7001886497983 Exc = -312.9132568482161 Eec = -38707.7563552851279 Etot = Ekin + EHart + Exc + Eec Etot = -15599.7789399310950 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.64415922880721 l mu 0 1 -0.17931285553134 l mu 0 2 0.29116078724592 l mu 0 3 0.99564733813854 l mu 0 4 1.97350221956913 l mu 0 5 3.18874417036903 l mu 0 6 4.61482157971892 l mu 0 7 6.22817194592138 l mu 0 8 8.01970637530531 l mu 0 9 10.00208152729136 l mu 0 10 12.19681182437163 l mu 0 11 14.61404901625044 l mu 0 12 17.25025409384493 l mu 0 13 20.09855039902490 l mu 0 14 23.15648561800473 l mu 1 0 -1.41470151770886 l mu 1 1 0.00626073890139 l mu 1 2 0.48481680218493 l mu 1 3 1.25258678157830 l mu 1 4 2.28752494427401 l mu 1 5 3.56703136685698 l mu 1 6 5.07600589474670 l mu 1 7 6.80022412156032 l mu 1 8 8.72891531362186 l mu 1 9 10.85727422907436 l mu 1 10 13.18729462756674 l mu 1 11 15.72481143828432 l mu 1 12 18.47443348104604 l mu 1 13 21.43691221862782 l mu 1 14 24.61048564932943 l mu 2 0 -0.10391334684976 l mu 2 1 0.27571629220603 l mu 2 2 0.85401867088346 l mu 2 3 1.69943559704516 l mu 2 4 2.78832467868951 l mu 2 5 4.11007348727373 l mu 2 6 5.65672831024468 l mu 2 7 7.42257384659117 l mu 2 8 9.40502678122051 l mu 2 9 11.60388602012853 l mu 2 10 14.01908619180934 l mu 2 11 16.64955550414273 l mu 2 12 19.49377791309027 l mu 2 13 22.55073595195644 l mu 2 14 25.82018813016906 l mu 3 0 0.35005105981564 l mu 3 1 0.87421288591795 l mu 3 2 1.65073504179033 l mu 3 3 2.64256414960461 l mu 3 4 3.81529504114107 l mu 3 5 5.19581666092089 l mu 3 6 6.82442435316683 l mu 3 7 8.69887215390498 l mu 3 8 10.80453846088986 l mu 3 9 13.13272196176646 l mu 3 10 15.67902342842719 l mu 3 11 18.44101452459667 l mu 3 12 21.41393705918885 l mu 3 13 24.59393726641728 l mu 3 14 27.98260596400513 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15