***************************************************** ***************************************************** 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_opt11.dat, Ta11.0a.pao # # # Tabcc_opt11.dat, Ta11.0b.pao # # # Ta2_opt11.dat, Ta11.0c.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta11.0p # 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 11.0 # 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=-11922.5277515495563 (Hartree) NormRD=166863.8449223114876 SCF= 2 Eeigen=-10502.2132779660096 (Hartree) NormRD=155139.8208072474808 SCF= 3 Eeigen=-10499.1969743358204 (Hartree) NormRD=150560.3042455035902 SCF= 4 Eeigen=-10803.5223968190403 (Hartree) NormRD=36851.7453023535709 SCF= 5 Eeigen=-9709.6118922213172 (Hartree) NormRD=7853.2589265740098 SCF= 6 Eeigen=-9628.3757079992574 (Hartree) NormRD=1773.2434973078896 SCF= 7 Eeigen=-9595.6022007999909 (Hartree) NormRD=422.4134594330084 SCF= 8 Eeigen=-9586.1183417097218 (Hartree) NormRD=101.5558120900602 SCF= 9 Eeigen=-9582.6421821622698 (Hartree) NormRD= 24.5726012209787 SCF= 10 Eeigen=-9582.2761183544881 (Hartree) NormRD= 5.9747448318503 SCF= 11 Eeigen=-9581.7065667585430 (Hartree) NormRD= 1.4576134193218 SCF= 12 Eeigen=-9581.5963425122809 (Hartree) NormRD= 0.3566398294180 SCF= 13 Eeigen=-9581.3983948057848 (Hartree) NormRD= 0.0873968343114 SCF= 14 Eeigen=-9581.3526427392408 (Hartree) NormRD= 0.0214541487124 SCF= 15 Eeigen=-9581.2902700560098 (Hartree) NormRD= 0.0052686991839 SCF= 16 Eeigen=-9581.2760134269538 (Hartree) NormRD= 0.0012954007641 SCF= 17 Eeigen=-9581.2578951719788 (Hartree) NormRD= 0.0003183886894 SCF= 18 Eeigen=-9581.2540793450644 (Hartree) NormRD= 0.0000783348919 SCF= 19 Eeigen=-9581.2490639009502 (Hartree) NormRD= 0.0000192562775 SCF= 20 Eeigen=-9581.2481472998861 (Hartree) NormRD= 0.0000047389225 SCF= 21 Eeigen=-9581.2467992627826 (Hartree) NormRD= 0.0000011646807 SCF= 22 Eeigen=-9581.2466014518068 (Hartree) NormRD= 0.0000002866448 SCF= 23 Eeigen=-9581.2462452448199 (Hartree) NormRD= 0.0000000704206 SCF= 24 Eeigen=-9581.2462082034563 (Hartree) NormRD= 0.0000000173318 SCF= 25 Eeigen=-9581.2461154802204 (Hartree) NormRD= 0.0000000042558 SCF= 26 Eeigen=-9581.2461106353567 (Hartree) NormRD= 0.0000000010475 SCF= 27 Eeigen=-9581.2460864667173 (Hartree) NormRD= 0.0000000002571 SCF= 28 Eeigen=-9581.2460866239144 (Hartree) NormRD= 0.0000000000633 SCF= 29 Eeigen=-9581.2460850102343 (Hartree) NormRD= 0.0000000000479 SCF= 30 Eeigen=-9581.2460849363124 (Hartree) NormRD= 0.0000000000471 SCF= 31 Eeigen=-9581.2460849273557 (Hartree) NormRD= 0.0000000000470 SCF= 32 Eeigen=-9581.2460849184354 (Hartree) NormRD= 0.0000000000469 SCF= 33 Eeigen=-9581.2460849095423 (Hartree) NormRD= 0.0000000000469 SCF= 34 Eeigen=-9581.2460849006457 (Hartree) NormRD= 0.0000000000468 SCF= 35 Eeigen=-9581.2460848917799 (Hartree) NormRD= 0.0000000000467 SCF= 36 Eeigen=-9581.2460848829378 (Hartree) NormRD= 0.0000000000466 SCF= 37 Eeigen=-9581.2460848740793 (Hartree) NormRD= 0.0000000000465 SCF= 38 Eeigen=-9581.2460848652699 (Hartree) NormRD= 0.0000000000464 SCF= 39 Eeigen=-9581.2460848564751 (Hartree) NormRD= 0.0000000000463 SCF= 40 Eeigen=-9581.2460848476821 (Hartree) NormRD= 0.0000000000462 SCF= 41 Eeigen=-9581.2460848389128 (Hartree) NormRD= 0.0000000000461 SCF= 42 Eeigen=-9581.2460848301525 (Hartree) NormRD= 0.0000000000460 SCF= 43 Eeigen=-9581.2460848214250 (Hartree) NormRD= 0.0000000000459 SCF= 44 Eeigen=-9581.2460848126284 (Hartree) NormRD= 0.0000000000458 SCF= 45 Eeigen=-9581.2460848039427 (Hartree) NormRD= 0.0000000000457 SCF= 46 Eeigen=-9581.2460847952516 (Hartree) NormRD= 0.0000000000456 SCF= 47 Eeigen=-9581.2460847865950 (Hartree) NormRD= 0.0000000000455 SCF= 48 Eeigen=-9581.2460847779439 (Hartree) NormRD= 0.0000000000455 SCF= 49 Eeigen=-9581.2460847693237 (Hartree) NormRD= 0.0000000000454 SCF= 50 Eeigen=-9581.2460847606981 (Hartree) NormRD= 0.0000000000453 SCF= 51 Eeigen=-9581.2460847520961 (Hartree) NormRD= 0.0000000000452 SCF= 52 Eeigen=-9581.2460847434886 (Hartree) NormRD= 0.0000000000451 SCF= 53 Eeigen=-9581.2460847349594 (Hartree) NormRD= 0.0000000000450 SCF= 54 Eeigen=-9581.2460847263919 (Hartree) NormRD= 0.0000000000449 SCF= 55 Eeigen=-9581.2460847178827 (Hartree) NormRD= 0.0000000000448 SCF= 56 Eeigen=-9581.2460847093735 (Hartree) NormRD= 0.0000000000447 SCF= 57 Eeigen=-9581.2460847008551 (Hartree) NormRD= 0.0000000000446 SCF= 58 Eeigen=-9581.2460846923805 (Hartree) NormRD= 0.0000000000445 SCF= 59 Eeigen=-9581.2460846838931 (Hartree) NormRD= 0.0000000000445 SCF= 60 Eeigen=-9581.2460846754420 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2471.1503987655506 n= 2 l= 0 -424.4939618240850 n= 2 l= 1 -372.2634360814351 n= 3 l= 0 -97.2478697277560 n= 3 l= 1 -81.6950776886294 n= 3 l= 2 -63.4634211946526 n= 4 l= 0 -19.8251646124655 n= 4 l= 1 -14.7176828231605 n= 4 l= 2 -8.1569467130575 n= 4 l= 3 -0.9091518007776 n= 5 l= 0 -2.6762999747757 n= 5 l= 1 -1.4461857902748 n= 5 l= 2 -0.1314941125104 n= 6 l= 0 -0.1990569698281 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9581.2460846754420 Ekin = 17305.9591439477190 EHart = 6112.3627144859956 Exc = -312.8383521861530 Eec = -38705.2537973049257 Etot = Ekin + EHart + Exc + Eec Etot = -15599.7702910573644 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.67632022725713 l mu 0 1 -0.20518552540726 l mu 0 2 0.04318469089980 l mu 0 3 0.27846503810644 l mu 0 4 0.62407430932871 l mu 0 5 1.07429275706318 l mu 0 6 1.62274732984075 l mu 0 7 2.26497198670985 l mu 0 8 2.99708881938667 l mu 0 9 3.81512271674661 l mu 0 10 4.71511763730266 l mu 0 11 5.69363072364592 l mu 0 12 6.74852355766421 l mu 0 13 7.87980699462586 l mu 0 14 9.08979475381323 l mu 1 0 -1.44620545637000 l mu 1 1 -0.04821202939087 l mu 1 2 0.11990371949883 l mu 1 3 0.38550157291075 l mu 1 4 0.75663439939738 l mu 1 5 1.22898717414680 l mu 1 6 1.79918279502487 l mu 1 7 2.46403895815352 l mu 1 8 3.22108797464820 l mu 1 9 4.06808193835229 l mu 1 10 5.00281142300632 l mu 1 11 6.02319380713787 l mu 1 12 7.12740452827496 l mu 1 13 8.31402935641715 l mu 1 14 9.58222761063525 l mu 2 0 -0.13148611579969 l mu 2 1 0.08368683460582 l mu 2 2 0.28610769786105 l mu 2 3 0.59117419365743 l mu 2 4 0.99710614272268 l mu 2 5 1.49803133886835 l mu 2 6 2.09185784664360 l mu 2 7 2.77692760118142 l mu 2 8 3.55168254097558 l mu 2 9 4.41483255442890 l mu 2 10 5.36526705610735 l mu 2 11 6.40207940387718 l mu 2 12 7.52466793656420 l mu 2 13 8.73275135565698 l mu 2 14 10.02627301220765 l mu 3 0 0.14524843677622 l mu 3 1 0.34632810367572 l mu 3 2 0.63331441421318 l mu 3 3 1.01687939937251 l mu 3 4 1.49262498574227 l mu 3 5 2.05609944445014 l mu 3 6 2.70029015092146 l mu 3 7 3.42056656224178 l mu 3 8 4.21996502131385 l mu 3 9 5.10685442747758 l mu 3 10 6.08720260781530 l mu 3 11 7.16155782535672 l mu 3 12 8.32765519597505 l mu 3 13 9.58315549623572 l mu 3 14 10.92645037945813 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15