***************************************************** ***************************************************** 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 # # Tl_opt8.dat, Tl8a_1.pao # # # Tlfcc_opt8.dat, Tl8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tl8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tl8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 81 max.occupied.N 6 total.electron 81.0 valence.electron 19.0 # # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 60.000 # 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=-16382.1636273546428 (Hartree) NormRD=264371.0424879430793 SCF= 2 Eeigen=-13948.3113797813821 (Hartree) NormRD=274355.7082627419732 SCF= 3 Eeigen=-13547.1533332086110 (Hartree) NormRD=254277.7896819101006 SCF= 4 Eeigen=-13547.4129493446271 (Hartree) NormRD=247108.0524034025730 SCF= 5 Eeigen=-14051.1087104330163 (Hartree) NormRD=58927.2426406605155 SCF= 6 Eeigen=-12461.5794279205129 (Hartree) NormRD=6202.3664586230370 SCF= 7 Eeigen=-12612.2247228243214 (Hartree) NormRD=632.8880660622596 SCF= 8 Eeigen=-12506.0050585326298 (Hartree) NormRD= 25.6243349161982 SCF= 9 Eeigen=-12536.2638760595037 (Hartree) NormRD= 0.9433807994092 SCF= 10 Eeigen=-12499.7602290509476 (Hartree) NormRD= 0.8130887541591 SCF= 11 Eeigen=-12548.0849897058943 (Hartree) NormRD= 0.9696990128056 SCF= 12 Eeigen=-12520.7276975118293 (Hartree) NormRD= 0.1422230345672 SCF= 13 Eeigen=-12516.5337331723767 (Hartree) NormRD= 0.0335077551195 SCF= 14 Eeigen=-12516.0687989176877 (Hartree) NormRD= 0.0045934969825 SCF= 15 Eeigen=-12515.6417427201213 (Hartree) NormRD= 0.0003866309627 SCF= 16 Eeigen=-12515.6694048497193 (Hartree) NormRD= 0.0000247290952 SCF= 17 Eeigen=-12515.5788484454788 (Hartree) NormRD= 0.0000024994617 SCF= 18 Eeigen=-12515.6545048131593 (Hartree) NormRD= 0.0000007156209 SCF= 19 Eeigen=-12515.5767652051236 (Hartree) NormRD= 0.0000008179149 SCF= 20 Eeigen=-12515.6135877047527 (Hartree) NormRD= 0.0000000041796 SCF= 21 Eeigen=-12515.6158001218591 (Hartree) NormRD= 0.0000000002622 SCF= 22 Eeigen=-12515.6159316993799 (Hartree) NormRD= 0.0000000000804 SCF= 23 Eeigen=-12515.6159319063136 (Hartree) NormRD= 0.0000000000642 SCF= 24 Eeigen=-12515.6159319247818 (Hartree) NormRD= 0.0000000000631 SCF= 25 Eeigen=-12515.6159319269755 (Hartree) NormRD= 0.0000000000630 SCF= 26 Eeigen=-12515.6159319291619 (Hartree) NormRD= 0.0000000000629 SCF= 27 Eeigen=-12515.6159319313592 (Hartree) NormRD= 0.0000000000627 SCF= 28 Eeigen=-12515.6159319335420 (Hartree) NormRD= 0.0000000000626 SCF= 29 Eeigen=-12515.6159319357339 (Hartree) NormRD= 0.0000000000625 SCF= 30 Eeigen=-12515.6159319379149 (Hartree) NormRD= 0.0000000000623 SCF= 31 Eeigen=-12515.6159319400867 (Hartree) NormRD= 0.0000000000622 SCF= 32 Eeigen=-12515.6159319422877 (Hartree) NormRD= 0.0000000000621 SCF= 33 Eeigen=-12515.6159319444760 (Hartree) NormRD= 0.0000000000620 SCF= 34 Eeigen=-12515.6159319466551 (Hartree) NormRD= 0.0000000000618 SCF= 35 Eeigen=-12515.6159319488397 (Hartree) NormRD= 0.0000000000617 SCF= 36 Eeigen=-12515.6159319510352 (Hartree) NormRD= 0.0000000000616 SCF= 37 Eeigen=-12515.6159319532326 (Hartree) NormRD= 0.0000000000615 SCF= 38 Eeigen=-12515.6159319554044 (Hartree) NormRD= 0.0000000000613 SCF= 39 Eeigen=-12515.6159319576109 (Hartree) NormRD= 0.0000000000612 SCF= 40 Eeigen=-12515.6159319597773 (Hartree) NormRD= 0.0000000000611 SCF= 41 Eeigen=-12515.6159319619819 (Hartree) NormRD= 0.0000000000610 SCF= 42 Eeigen=-12515.6159319641447 (Hartree) NormRD= 0.0000000000608 SCF= 43 Eeigen=-12515.6159319663457 (Hartree) NormRD= 0.0000000000607 SCF= 44 Eeigen=-12515.6159319685394 (Hartree) NormRD= 0.0000000000606 SCF= 45 Eeigen=-12515.6159319707513 (Hartree) NormRD= 0.0000000000605 SCF= 46 Eeigen=-12515.6159319729486 (Hartree) NormRD= 0.0000000000603 SCF= 47 Eeigen=-12515.6159319751168 (Hartree) NormRD= 0.0000000000602 SCF= 48 Eeigen=-12515.6159319773269 (Hartree) NormRD= 0.0000000000601 SCF= 49 Eeigen=-12515.6159319795297 (Hartree) NormRD= 0.0000000000600 SCF= 50 Eeigen=-12515.6159319817198 (Hartree) NormRD= 0.0000000000599 SCF= 51 Eeigen=-12515.6159319838971 (Hartree) NormRD= 0.0000000000597 SCF= 52 Eeigen=-12515.6159319860908 (Hartree) NormRD= 0.0000000000596 SCF= 53 Eeigen=-12515.6159319883009 (Hartree) NormRD= 0.0000000000595 SCF= 54 Eeigen=-12515.6159319904655 (Hartree) NormRD= 0.0000000000594 SCF= 55 Eeigen=-12515.6159319926519 (Hartree) NormRD= 0.0000000000593 SCF= 56 Eeigen=-12515.6159319948620 (Hartree) NormRD= 0.0000000000591 SCF= 57 Eeigen=-12515.6159319970502 (Hartree) NormRD= 0.0000000000590 SCF= 58 Eeigen=-12515.6159319992403 (Hartree) NormRD= 0.0000000000589 SCF= 59 Eeigen=-12515.6159320014067 (Hartree) NormRD= 0.0000000000588 SCF= 60 Eeigen=-12515.6159320035986 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3139.7911107628388 n= 2 l= 0 -558.8512409183743 n= 2 l= 1 -481.1192604460593 n= 3 l= 0 -133.3885477389449 n= 3 l= 1 -110.9922830696139 n= 3 l= 2 -87.6472108369108 n= 4 l= 0 -29.7581974350977 n= 4 l= 1 -22.4075220825752 n= 4 l= 2 -13.7503866535245 n= 4 l= 3 -4.1750871347344 n= 5 l= 0 -4.7842519972315 n= 5 l= 1 -2.7774623321824 n= 5 l= 2 -0.5524161442313 n= 6 l= 0 -0.3354331535649 n= 6 l= 1 -0.0678441759629 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12515.6159320035986 Ekin = 23077.7661303493369 EHart = 7834.4741264861595 Exc = -375.0752608415386 Eec = -50774.8261900236757 Etot = Ekin + EHart + Exc + Eec Etot = -20237.6611940297189 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.33543490924680 l mu 0 1 0.10236405358518 l mu 0 2 0.56228207470238 l mu 0 3 1.23092363303148 l mu 0 4 2.06704941996519 l mu 0 5 3.02811721708254 l mu 0 6 4.08701684497228 l mu 0 7 5.27022842360769 l mu 0 8 6.61791661476528 l mu 0 9 8.13520964401557 l mu 0 10 9.81681178351096 l mu 0 11 11.66255553097439 l mu 0 12 13.67140738226597 l mu 0 13 15.84100872424092 l mu 0 14 18.17127185210335 l mu 1 0 -2.77749534476809 l mu 1 1 -0.07041447875344 l mu 1 2 0.24140805132790 l mu 1 3 0.75285735660936 l mu 1 4 1.47177268665289 l mu 1 5 2.38396603323826 l mu 1 6 3.48011684714919 l mu 1 7 4.75219082274314 l mu 1 8 6.19320343950731 l mu 1 9 7.79751267561284 l mu 1 10 9.56147986098640 l mu 1 11 11.48400106885287 l mu 1 12 13.56624018727549 l mu 1 13 15.81038627484182 l mu 1 14 18.21810686199106 l mu 2 0 -0.55242139361392 l mu 2 1 0.14759145846208 l mu 2 2 0.51886378945018 l mu 2 3 1.10157112693963 l mu 2 4 1.87704613682645 l mu 2 5 2.83610186418806 l mu 2 6 3.97272112336164 l mu 2 7 5.28228347807761 l mu 2 8 6.76155028137347 l mu 2 9 8.40866390009102 l mu 2 10 10.22279991599704 l mu 2 11 12.20352885458578 l mu 2 12 14.35024856026143 l mu 2 13 16.66201150584123 l mu 2 14 19.13775307571225 l mu 3 0 0.27927060358399 l mu 3 1 0.63873364185283 l mu 3 2 1.11243522055208 l mu 3 3 1.74098012614174 l mu 3 4 2.55785332845533 l mu 3 5 3.56936209674944 l mu 3 6 4.77115033567640 l mu 3 7 6.15525955355671 l mu 3 8 7.71281935835858 l mu 3 9 9.43737305138387 l mu 3 10 11.32711244570759 l mu 3 11 13.38339014715612 l mu 3 12 15.60694654500702 l mu 3 13 17.99631527236069 l mu 3 14 20.54952522125416 l mu 4 0 0.44991092540971 l mu 4 1 0.95108049549522 l mu 4 2 1.60082835410565 l mu 4 3 2.41319658440407 l mu 4 4 3.40213468893667 l mu 4 5 4.56832226142668 l mu 4 6 5.90065776285926 l mu 4 7 7.38901821750570 l mu 4 8 9.03485173251421 l mu 4 9 10.84596305889595 l mu 4 10 12.82500947187858 l mu 4 11 14.97025291591821 l mu 4 12 17.28162847512374 l mu 4 13 19.75986147469758 l mu 4 14 22.40373120258727 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15