***************************************************** ***************************************************** 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 # # Hg_opt12.dat, Hg12a_1.pao # # # Hgfcc_opt12.dat, Hg12b_2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 80 max.occupied.N 6 total.electron 80.0 valence.electron 18.0 # # 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 12.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-15801.5568339485271 (Hartree) NormRD=249251.4689761329500 SCF= 2 Eeigen=-13487.0146375347376 (Hartree) NormRD=257444.2260304543888 SCF= 3 Eeigen=-13144.5292161286561 (Hartree) NormRD=239392.1355383648770 SCF= 4 Eeigen=-13145.2564056390893 (Hartree) NormRD=232341.3225571949733 SCF= 5 Eeigen=-13640.3338830126158 (Hartree) NormRD=55637.8346791206204 SCF= 6 Eeigen=-12125.0865258724789 (Hartree) NormRD=5857.4711148490633 SCF= 7 Eeigen=-12036.7333954541955 (Hartree) NormRD=570.7721175596752 SCF= 8 Eeigen=-12264.8546540741081 (Hartree) NormRD= 30.5591131079751 SCF= 9 Eeigen=-11977.2672204422270 (Hartree) NormRD= 19.5088889800589 SCF= 10 Eeigen=-12643.4453263806208 (Hartree) NormRD= 28.8575155816640 SCF= 11 Eeigen=-12348.0463261569785 (Hartree) NormRD= 3.0441252281784 SCF= 12 Eeigen=-12205.8258868690100 (Hartree) NormRD= 0.7318146765050 SCF= 13 Eeigen=-12137.8384022115661 (Hartree) NormRD= 0.2222890314117 SCF= 14 Eeigen=-12117.4702183487625 (Hartree) NormRD= 0.0338308944228 SCF= 15 Eeigen=-12108.2124548410338 (Hartree) NormRD= 0.0038105505448 SCF= 16 Eeigen=-12108.6468908695661 (Hartree) NormRD= 0.0008381467960 SCF= 17 Eeigen=-12107.4068545742139 (Hartree) NormRD= 0.0003667550073 SCF= 18 Eeigen=-12108.4331698845017 (Hartree) NormRD= 0.0002353399541 SCF= 19 Eeigen=-12107.3119004830442 (Hartree) NormRD= 0.0002145495076 SCF= 20 Eeigen=-12108.5665499777824 (Hartree) NormRD= 0.0002441991851 SCF= 21 Eeigen=-12107.8904832424414 (Hartree) NormRD= 0.0000000753383 SCF= 22 Eeigen=-12107.8984260681009 (Hartree) NormRD= 0.0000000162659 SCF= 23 Eeigen=-12107.8970253643620 (Hartree) NormRD= 0.0000000001622 SCF= 24 Eeigen=-12107.8969657113230 (Hartree) NormRD= 0.0000000000056 SCF= 25 Eeigen=-12107.8969591021832 (Hartree) NormRD= 0.0000000000044 SCF= 26 Eeigen=-12107.8969590328161 (Hartree) NormRD= 0.0000000000044 SCF= 27 Eeigen=-12107.8969589635562 (Hartree) NormRD= 0.0000000000044 SCF= 28 Eeigen=-12107.8969588944965 (Hartree) NormRD= 0.0000000000043 SCF= 29 Eeigen=-12107.8969588256023 (Hartree) NormRD= 0.0000000000043 SCF= 30 Eeigen=-12107.8969587568045 (Hartree) NormRD= 0.0000000000043 SCF= 31 Eeigen=-12107.8969586881994 (Hartree) NormRD= 0.0000000000043 SCF= 32 Eeigen=-12107.8969586197290 (Hartree) NormRD= 0.0000000000043 SCF= 33 Eeigen=-12107.8969585514096 (Hartree) NormRD= 0.0000000000043 SCF= 34 Eeigen=-12107.8969584832557 (Hartree) NormRD= 0.0000000000043 SCF= 35 Eeigen=-12107.8969584152383 (Hartree) NormRD= 0.0000000000043 SCF= 36 Eeigen=-12107.8969583473918 (Hartree) NormRD= 0.0000000000042 SCF= 37 Eeigen=-12107.8969582796763 (Hartree) NormRD= 0.0000000000042 SCF= 38 Eeigen=-12107.8969582121281 (Hartree) NormRD= 0.0000000000042 SCF= 39 Eeigen=-12107.8969581447182 (Hartree) NormRD= 0.0000000000042 SCF= 40 Eeigen=-12107.8969580774701 (Hartree) NormRD= 0.0000000000042 SCF= 41 Eeigen=-12107.8969580103549 (Hartree) NormRD= 0.0000000000042 SCF= 42 Eeigen=-12107.8969579433833 (Hartree) NormRD= 0.0000000000042 SCF= 43 Eeigen=-12107.8969578766428 (Hartree) NormRD= 0.0000000000042 SCF= 44 Eeigen=-12107.8969578099495 (Hartree) NormRD= 0.0000000000041 SCF= 45 Eeigen=-12107.8969577434327 (Hartree) NormRD= 0.0000000000041 SCF= 46 Eeigen=-12107.8969576770814 (Hartree) NormRD= 0.0000000000041 SCF= 47 Eeigen=-12107.8969576108666 (Hartree) NormRD= 0.0000000000041 SCF= 48 Eeigen=-12107.8969575447663 (Hartree) NormRD= 0.0000000000041 SCF= 49 Eeigen=-12107.8969574788334 (Hartree) NormRD= 0.0000000000041 SCF= 50 Eeigen=-12107.8969574130806 (Hartree) NormRD= 0.0000000000041 SCF= 51 Eeigen=-12107.8969573474278 (Hartree) NormRD= 0.0000000000041 SCF= 52 Eeigen=-12107.8969572819351 (Hartree) NormRD= 0.0000000000041 SCF= 53 Eeigen=-12107.8969572165952 (Hartree) NormRD= 0.0000000000040 SCF= 54 Eeigen=-12107.8969571513771 (Hartree) NormRD= 0.0000000000040 SCF= 55 Eeigen=-12107.8969570863319 (Hartree) NormRD= 0.0000000000040 SCF= 56 Eeigen=-12107.8969570213831 (Hartree) NormRD= 0.0000000000040 SCF= 57 Eeigen=-12107.8969569566507 (Hartree) NormRD= 0.0000000000040 SCF= 58 Eeigen=-12107.8969568920038 (Hartree) NormRD= 0.0000000000040 SCF= 59 Eeigen=-12107.8969568275061 (Hartree) NormRD= 0.0000000000040 SCF= 60 Eeigen=-12107.8969567631775 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3050.1357485232229 n= 2 l= 0 -540.4281389763257 n= 2 l= 1 -466.4521840347623 n= 3 l= 0 -128.2523703596477 n= 3 l= 1 -106.8559998786941 n= 3 l= 2 -84.2124842029272 n= 4 l= 0 -28.1985659981373 n= 4 l= 1 -21.1748735449283 n= 4 l= 2 -12.8030976130932 n= 4 l= 3 -3.5260325644590 n= 5 l= 0 -4.3317112168555 n= 5 l= 1 -2.4428663342213 n= 5 l= 2 -0.3628340136455 n= 6 l= 0 -0.2498648300398 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12107.8969567631775 Ekin = 22284.1594824435997 EHart = 7617.1499152880515 Exc = -367.1745093946739 Eec = -49149.0977096586721 Etot = Ekin + EHart + Exc + Eec Etot = -19614.9628213216965 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.24986578186318 l mu 0 1 -0.15711034655061 l mu 0 2 0.02352770468449 l mu 0 3 0.27636304276267 l mu 0 4 0.61987799046703 l mu 0 5 1.04472999420120 l mu 0 6 1.54251697151753 l mu 0 7 2.10462203526445 l mu 0 8 2.72323843572265 l mu 0 9 3.39558774784958 l mu 0 10 4.12717372208173 l mu 0 11 4.92699503391317 l mu 0 12 5.79992006927793 l mu 0 13 6.74598907133021 l mu 0 14 7.76391106189871 l mu 1 0 -2.44290179287697 l mu 1 1 -0.38094845229074 l mu 1 2 -0.08897843436682 l mu 1 3 0.09551216558419 l mu 1 4 0.37133578088269 l mu 1 5 0.73562583971751 l mu 1 6 1.18426361188133 l mu 1 7 1.71437048875891 l mu 1 8 2.32369784870798 l mu 1 9 3.01044589609826 l mu 1 10 3.77306216231913 l mu 1 11 4.61014567787410 l mu 1 12 5.52042215439310 l mu 1 13 6.50276561288863 l mu 1 14 7.55624858074873 l mu 2 0 -0.36283769039751 l mu 2 1 -0.10983153818546 l mu 2 2 0.03586120227507 l mu 2 3 0.25466436464307 l mu 2 4 0.56322918121524 l mu 2 5 0.95560802307969 l mu 2 6 1.42832306076983 l mu 2 7 1.97949924926655 l mu 2 8 2.60767410056365 l mu 2 9 3.31161242625942 l mu 2 10 4.09030737107892 l mu 2 11 4.94296896846310 l mu 2 12 5.86900857140936 l mu 2 13 6.86801726925722 l mu 2 14 7.93973270462481 l mu 3 0 -0.00670850135830 l mu 3 1 0.13084388461718 l mu 3 2 0.32853719415731 l mu 3 3 0.59262574812170 l mu 3 4 0.93132432325090 l mu 3 5 1.34823524331074 l mu 3 6 1.84514666062361 l mu 3 7 2.42179818608706 l mu 3 8 3.07741590504471 l mu 3 9 3.81108917413304 l mu 3 10 4.62167965421417 l mu 3 11 5.50783506977318 l mu 3 12 6.46815114435401 l mu 3 13 7.50141646169989 l mu 3 14 8.60684376345114 l mu 4 0 0.08537506857273 l mu 4 1 0.28207211977826 l mu 4 2 0.55491583888606 l mu 4 3 0.89717762338593 l mu 4 4 1.31213314292120 l mu 4 5 1.80277946083223 l mu 4 6 2.37000359651538 l mu 4 7 3.01271728984073 l mu 4 8 3.72825780343180 l mu 4 9 4.51408000209662 l mu 4 10 5.36948865281402 l mu 4 11 6.29569189311578 l mu 4 12 7.29409569845610 l mu 4 13 8.36494546039731 l mu 4 14 9.50774720366999 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15