***************************************************** ***************************************************** 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_opt10.dat, Hg10a_1.pao # # # Hgfcc_opt10.dat, Hg10b_2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg10.0p # 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 10.0 # 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=-15801.5567942060061 (Hartree) NormRD=249244.9392574318626 SCF= 2 Eeigen=-13487.0391421776803 (Hartree) NormRD=257431.2601095108548 SCF= 3 Eeigen=-13144.5332609463949 (Hartree) NormRD=239392.3141451267875 SCF= 4 Eeigen=-13145.2792644749097 (Hartree) NormRD=232335.0685385696706 SCF= 5 Eeigen=-13640.2429942189556 (Hartree) NormRD=55654.1649427209122 SCF= 6 Eeigen=-12124.3540624026882 (Hartree) NormRD=5851.9971634357680 SCF= 7 Eeigen=-11998.5577932287142 (Hartree) NormRD=576.1123320323777 SCF= 8 Eeigen=-12328.5159235903375 (Hartree) NormRD= 38.4552498317251 SCF= 9 Eeigen=-11937.9694326461668 (Hartree) NormRD= 30.3838020751300 SCF= 10 Eeigen=-12673.5383567089284 (Hartree) NormRD= 39.4233390807468 SCF= 11 Eeigen=-12331.8528356006755 (Hartree) NormRD= 3.2607293830466 SCF= 12 Eeigen=-12191.3327358176612 (Hartree) NormRD= 0.8913609779543 SCF= 13 Eeigen=-12128.9079728003417 (Hartree) NormRD= 0.2292935271280 SCF= 14 Eeigen=-12117.4104935344403 (Hartree) NormRD= 0.0330388628039 SCF= 15 Eeigen=-12105.2892763922464 (Hartree) NormRD= 0.0125582366105 SCF= 16 Eeigen=-12112.0618154601070 (Hartree) NormRD= 0.0103193614235 SCF= 17 Eeigen=-12103.3612571913636 (Hartree) NormRD= 0.0113803270784 SCF= 18 Eeigen=-12108.0724743400424 (Hartree) NormRD= 0.0000095826685 SCF= 19 Eeigen=-12107.9031350744826 (Hartree) NormRD= 0.0000018623966 SCF= 20 Eeigen=-12107.9143915800778 (Hartree) NormRD= 0.0000002929686 SCF= 21 Eeigen=-12107.9102021908420 (Hartree) NormRD= 0.0000000544764 SCF= 22 Eeigen=-12107.9106431406235 (Hartree) NormRD= 0.0000000056757 SCF= 23 Eeigen=-12107.9086497471890 (Hartree) NormRD= 0.0000000005812 SCF= 24 Eeigen=-12107.9104897737707 (Hartree) NormRD= 0.0000000005302 SCF= 25 Eeigen=-12107.9091878076670 (Hartree) NormRD= 0.0000000000383 SCF= 26 Eeigen=-12107.9093690647187 (Hartree) NormRD= 0.0000000000055 SCF= 27 Eeigen=-12107.9093713499715 (Hartree) NormRD= 0.0000000000052 SCF= 28 Eeigen=-12107.9093715856416 (Hartree) NormRD= 0.0000000000052 SCF= 29 Eeigen=-12107.9093718206332 (Hartree) NormRD= 0.0000000000052 SCF= 30 Eeigen=-12107.9093720549972 (Hartree) NormRD= 0.0000000000052 SCF= 31 Eeigen=-12107.9093722887428 (Hartree) NormRD= 0.0000000000052 SCF= 32 Eeigen=-12107.9093725218318 (Hartree) NormRD= 0.0000000000051 SCF= 33 Eeigen=-12107.9093727542895 (Hartree) NormRD= 0.0000000000051 SCF= 34 Eeigen=-12107.9093729860924 (Hartree) NormRD= 0.0000000000051 SCF= 35 Eeigen=-12107.9093732172714 (Hartree) NormRD= 0.0000000000051 SCF= 36 Eeigen=-12107.9093734478247 (Hartree) NormRD= 0.0000000000050 SCF= 37 Eeigen=-12107.9093736777450 (Hartree) NormRD= 0.0000000000050 SCF= 38 Eeigen=-12107.9093739070449 (Hartree) NormRD= 0.0000000000050 SCF= 39 Eeigen=-12107.9093741357137 (Hartree) NormRD= 0.0000000000050 SCF= 40 Eeigen=-12107.9093743637641 (Hartree) NormRD= 0.0000000000050 SCF= 41 Eeigen=-12107.9093745911850 (Hartree) NormRD= 0.0000000000049 SCF= 42 Eeigen=-12107.9093748179821 (Hartree) NormRD= 0.0000000000049 SCF= 43 Eeigen=-12107.9093750441589 (Hartree) NormRD= 0.0000000000049 SCF= 44 Eeigen=-12107.9093752696954 (Hartree) NormRD= 0.0000000000049 SCF= 45 Eeigen=-12107.9093754946625 (Hartree) NormRD= 0.0000000000048 SCF= 46 Eeigen=-12107.9093757189785 (Hartree) NormRD= 0.0000000000048 SCF= 47 Eeigen=-12107.9093759426996 (Hartree) NormRD= 0.0000000000048 SCF= 48 Eeigen=-12107.9093761658314 (Hartree) NormRD= 0.0000000000048 SCF= 49 Eeigen=-12107.9093763883120 (Hartree) NormRD= 0.0000000000048 SCF= 50 Eeigen=-12107.9093766102105 (Hartree) NormRD= 0.0000000000047 SCF= 51 Eeigen=-12107.9093768314706 (Hartree) NormRD= 0.0000000000047 SCF= 52 Eeigen=-12107.9093770521486 (Hartree) NormRD= 0.0000000000047 SCF= 53 Eeigen=-12107.9093772722317 (Hartree) NormRD= 0.0000000000047 SCF= 54 Eeigen=-12107.9093774917037 (Hartree) NormRD= 0.0000000000047 SCF= 55 Eeigen=-12107.9093777105572 (Hartree) NormRD= 0.0000000000046 SCF= 56 Eeigen=-12107.9093779288287 (Hartree) NormRD= 0.0000000000046 SCF= 57 Eeigen=-12107.9093781464999 (Hartree) NormRD= 0.0000000000046 SCF= 58 Eeigen=-12107.9093783636199 (Hartree) NormRD= 0.0000000000046 SCF= 59 Eeigen=-12107.9093785801015 (Hartree) NormRD= 0.0000000000046 SCF= 60 Eeigen=-12107.9093787959919 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3050.1500197518799 n= 2 l= 0 -540.4292165435970 n= 2 l= 1 -466.4521448545657 n= 3 l= 0 -128.2523782688521 n= 3 l= 1 -106.8557872017585 n= 3 l= 2 -84.2121908151045 n= 4 l= 0 -28.1983636265939 n= 4 l= 1 -21.1746162400798 n= 4 l= 2 -12.8028210497699 n= 4 l= 3 -3.5257579263986 n= 5 l= 0 -4.3314531205844 n= 5 l= 1 -2.4425953970173 n= 5 l= 2 -0.3625686766994 n= 6 l= 0 -0.2496188135661 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12107.9093787959919 Ekin = 22284.2100382910794 EHart = 7617.1736525424849 Exc = -367.2135438668294 Eec = -49149.1743360532637 Etot = Ekin + EHart + Exc + Eec Etot = -19615.0041890865286 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.24962008756632 l mu 0 1 -0.14760911496426 l mu 0 2 0.11739590026445 l mu 0 3 0.50858845922478 l mu 0 4 1.02365249707170 l mu 0 5 1.64413760273788 l mu 0 6 2.35167566139203 l mu 0 7 3.13294220664700 l mu 0 8 3.99178500823516 l mu 0 9 4.94597660341591 l mu 0 10 6.00652487347794 l mu 0 11 7.17324862743900 l mu 0 12 8.44386988141507 l mu 0 13 9.81796411023347 l mu 0 14 11.29551062951233 l mu 1 0 -2.44262869226689 l mu 1 1 -0.38071083616051 l mu 1 2 -0.06472489596120 l mu 1 3 0.22300701866142 l mu 1 4 0.64519420331052 l mu 1 5 1.19451753998545 l mu 1 6 1.86482103003922 l mu 1 7 2.65140915977114 l mu 1 8 3.55062054122773 l mu 1 9 4.55931855789202 l mu 1 10 5.67472755203446 l mu 1 11 6.89447776033171 l mu 1 12 8.21676057713382 l mu 1 13 9.64049497330035 l mu 1 14 11.16539645602323 l mu 2 0 -0.36257255858595 l mu 2 1 -0.10252133487700 l mu 2 2 0.10871720579619 l mu 2 3 0.44488947153316 l mu 2 4 0.90975134386888 l mu 2 5 1.49432746001622 l mu 2 6 2.19447249586644 l mu 2 7 3.00716870753949 l mu 2 8 3.92999999265807 l mu 2 9 4.96114312963648 l mu 2 10 6.09931738218360 l mu 2 11 7.34371005471848 l mu 2 12 8.69385908879879 l mu 2 13 10.14948712626468 l mu 2 14 11.71033206894157 l mu 3 0 0.01833599644150 l mu 3 1 0.21479312847426 l mu 3 2 0.49583674790983 l mu 3 3 0.88249084708611 l mu 3 4 1.38395255064652 l mu 3 5 2.00421991789960 l mu 3 6 2.74257905787774 l mu 3 7 3.59725312037750 l mu 3 8 4.56596757134603 l mu 3 9 5.64586078752348 l mu 3 10 6.83392505223693 l mu 3 11 8.12776857137476 l mu 3 12 9.52623537630733 l mu 3 13 11.02939655852011 l mu 3 14 12.63782549811010 l mu 4 0 0.14669147230846 l mu 4 1 0.43918415810979 l mu 4 2 0.83366248420101 l mu 4 3 1.33255241685682 l mu 4 4 1.94266382686606 l mu 4 5 2.66529012347652 l mu 4 6 3.49668899771579 l mu 4 7 4.43100657711462 l mu 4 8 5.46585501349350 l mu 4 9 6.60359289403215 l mu 4 10 7.84668001823327 l mu 4 11 9.19483002947322 l mu 4 12 10.64743665458031 l mu 4 13 12.20546155637151 l mu 4 14 13.86972773420054 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15