***************************************************** ***************************************************** 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_opt.dat, Hg12a_1.pao # # # Hgfcc_opt.dat, Hg12b_1.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 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16084.7389546292652 (Hartree) NormRD=44844.9920671783693 SCF= 2 Eeigen=-12393.1013299887854 (Hartree) NormRD=26721.1703159390927 SCF= 3 Eeigen=-12332.8583563711672 (Hartree) NormRD=26482.2472242246949 SCF= 4 Eeigen=-12312.7063898084743 (Hartree) NormRD=13058.0616468487042 SCF= 5 Eeigen=-12261.5753759791023 (Hartree) NormRD=2487.6549506072756 SCF= 6 Eeigen=-12163.0245294741362 (Hartree) NormRD=291.8081692474071 SCF= 7 Eeigen=-12135.6075444024918 (Hartree) NormRD= 37.9501202351493 SCF= 8 Eeigen=-12087.7536975773419 (Hartree) NormRD= 1.1101067029735 SCF= 9 Eeigen=-12135.3781605130680 (Hartree) NormRD= 0.5349421017404 SCF= 10 Eeigen=-12080.2494756654069 (Hartree) NormRD= 0.5225350262982 SCF= 11 Eeigen=-12145.6015289310453 (Hartree) NormRD= 0.6976381965687 SCF= 12 Eeigen=-12112.1262619913050 (Hartree) NormRD= 0.0164382494194 SCF= 13 Eeigen=-12108.2298499652734 (Hartree) NormRD= 0.0037830030273 SCF= 14 Eeigen=-12107.9219812655465 (Hartree) NormRD= 0.0010630990991 SCF= 15 Eeigen=-12107.9597168903510 (Hartree) NormRD= 0.0001333736765 SCF= 16 Eeigen=-12107.8622900580649 (Hartree) NormRD= 0.0000090870549 SCF= 17 Eeigen=-12107.9389725431047 (Hartree) NormRD= 0.0000013131397 SCF= 18 Eeigen=-12107.8483036825419 (Hartree) NormRD= 0.0000011902726 SCF= 19 Eeigen=-12107.9539892480898 (Hartree) NormRD= 0.0000016130130 SCF= 20 Eeigen=-12107.9013265120921 (Hartree) NormRD= 0.0000000101609 SCF= 21 Eeigen=-12107.8972492698431 (Hartree) NormRD= 0.0000000001497 SCF= 22 Eeigen=-12107.8969491101543 (Hartree) NormRD= 0.0000000000360 SCF= 23 Eeigen=-12107.8969460811277 (Hartree) NormRD= 0.0000000000322 SCF= 24 Eeigen=-12107.8969459868240 (Hartree) NormRD= 0.0000000000321 SCF= 25 Eeigen=-12107.8969459365326 (Hartree) NormRD= 0.0000000000320 SCF= 26 Eeigen=-12107.8969458863921 (Hartree) NormRD= 0.0000000000319 SCF= 27 Eeigen=-12107.8969458363390 (Hartree) NormRD= 0.0000000000319 SCF= 28 Eeigen=-12107.8969457864514 (Hartree) NormRD= 0.0000000000318 SCF= 29 Eeigen=-12107.8969457366566 (Hartree) NormRD= 0.0000000000317 SCF= 30 Eeigen=-12107.8969456870127 (Hartree) NormRD= 0.0000000000317 SCF= 31 Eeigen=-12107.8969456374343 (Hartree) NormRD= 0.0000000000316 SCF= 32 Eeigen=-12107.8969455880306 (Hartree) NormRD= 0.0000000000315 SCF= 33 Eeigen=-12107.8969455387414 (Hartree) NormRD= 0.0000000000315 SCF= 34 Eeigen=-12107.8969454896305 (Hartree) NormRD= 0.0000000000314 SCF= 35 Eeigen=-12107.8969454405997 (Hartree) NormRD= 0.0000000000313 SCF= 36 Eeigen=-12107.8969453917089 (Hartree) NormRD= 0.0000000000313 SCF= 37 Eeigen=-12107.8969453429490 (Hartree) NormRD= 0.0000000000312 SCF= 38 Eeigen=-12107.8969452942674 (Hartree) NormRD= 0.0000000000311 SCF= 39 Eeigen=-12107.8969452457150 (Hartree) NormRD= 0.0000000000311 SCF= 40 Eeigen=-12107.8969451973044 (Hartree) NormRD= 0.0000000000310 SCF= 41 Eeigen=-12107.8969451489993 (Hartree) NormRD= 0.0000000000309 SCF= 42 Eeigen=-12107.8969451008179 (Hartree) NormRD= 0.0000000000309 SCF= 43 Eeigen=-12107.8969450527729 (Hartree) NormRD= 0.0000000000308 SCF= 44 Eeigen=-12107.8969450048207 (Hartree) NormRD= 0.0000000000308 SCF= 45 Eeigen=-12107.8969449570177 (Hartree) NormRD= 0.0000000000307 SCF= 46 Eeigen=-12107.8969449093584 (Hartree) NormRD= 0.0000000000306 SCF= 47 Eeigen=-12107.8969448617499 (Hartree) NormRD= 0.0000000000306 SCF= 48 Eeigen=-12107.8969448143343 (Hartree) NormRD= 0.0000000000305 SCF= 49 Eeigen=-12107.8969447670061 (Hartree) NormRD= 0.0000000000304 SCF= 50 Eeigen=-12107.8969447198087 (Hartree) NormRD= 0.0000000000304 SCF= 51 Eeigen=-12107.8969446727024 (Hartree) NormRD= 0.0000000000303 SCF= 52 Eeigen=-12107.8969446257397 (Hartree) NormRD= 0.0000000000303 SCF= 53 Eeigen=-12107.8969445788771 (Hartree) NormRD= 0.0000000000302 SCF= 54 Eeigen=-12107.8969445321400 (Hartree) NormRD= 0.0000000000301 SCF= 55 Eeigen=-12107.8969444855156 (Hartree) NormRD= 0.0000000000301 SCF= 56 Eeigen=-12107.8969444390277 (Hartree) NormRD= 0.0000000000300 SCF= 57 Eeigen=-12107.8969443926362 (Hartree) NormRD= 0.0000000000299 SCF= 58 Eeigen=-12107.8969443463575 (Hartree) NormRD= 0.0000000000299 SCF= 59 Eeigen=-12107.8969443001588 (Hartree) NormRD= 0.0000000000298 SCF= 60 Eeigen=-12107.8969442541456 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3050.1357488435970 n= 2 l= 0 -540.4281387285839 n= 2 l= 1 -466.4521838117000 n= 3 l= 0 -128.2523700267918 n= 3 l= 1 -106.8559995491329 n= 3 l= 2 -84.2124838343016 n= 4 l= 0 -28.1985658696067 n= 4 l= 1 -21.1748734366701 n= 4 l= 2 -12.8030975109874 n= 4 l= 3 -3.5260324563374 n= 5 l= 0 -4.3317111598857 n= 5 l= 1 -2.4428662726883 n= 5 l= 2 -0.3628339336249 n= 6 l= 0 -0.2498646991027 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12107.8969442541456 Ekin = 22284.1594685576238 EHart = 7617.1499250144061 Exc = -367.1745092261955 Eec = -49149.0975965173857 Etot = Ekin + EHart + Exc + Eec Etot = -19614.9627121715530 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.24986565101448 l mu 0 1 0.02824908502520 l mu 0 2 0.20260531039299 l mu 0 3 0.47212626077169 l mu 0 4 0.82678020513212 l mu 0 5 1.26127281061339 l mu 0 6 1.76916247592281 l mu 0 7 2.34253308033101 l mu 0 8 2.97272973862361 l mu 0 9 3.65391964248341 l mu 0 10 4.38868544060987 l mu 0 11 5.18710757779552 l mu 0 12 6.05748744670568 l mu 0 13 7.00173360256811 l mu 0 14 8.01857372526599 l mu 1 0 -2.44290173183267 l mu 1 1 -0.03835526798760 l mu 1 2 0.09382179796017 l mu 1 3 0.29282796924948 l mu 1 4 0.58313063843496 l mu 1 5 0.95772095408789 l mu 1 6 1.41419728240733 l mu 1 7 1.95086471080796 l mu 1 8 2.56596566531367 l mu 1 9 3.25791483199301 l mu 1 10 4.02529466506655 l mu 1 11 4.86679434998670 l mu 1 12 5.78118678764831 l mu 1 13 6.76734928073583 l mu 1 14 7.82431841399269 l mu 2 0 -0.36283761027817 l mu 2 1 0.07669440182165 l mu 2 2 0.22866492550021 l mu 2 3 0.46683825540344 l mu 2 4 0.78757969268971 l mu 2 5 1.18970600059278 l mu 2 6 1.67047185559994 l mu 2 7 2.22829910661285 l mu 2 8 2.86215685137260 l mu 2 9 3.57110301245300 l mu 2 10 4.35427685824190 l mu 2 11 5.21094696026269 l mu 2 12 6.14054094007200 l mu 2 13 7.14265396814269 l mu 2 14 8.21703647256710 l mu 3 0 0.14254682661739 l mu 3 1 0.31940509914757 l mu 3 2 0.55737332431764 l mu 3 3 0.84911704870635 l mu 3 4 1.20096189425660 l mu 3 5 1.62048958674371 l mu 3 6 2.11534268526776 l mu 3 7 2.68939641676878 l mu 3 8 3.34321370370837 l mu 3 9 4.07611982719933 l mu 3 10 4.88696330491141 l mu 3 11 5.77429255497694 l mu 3 12 6.73651527868793 l mu 3 13 7.77213985178940 l mu 3 14 8.88004359548544 l mu 4 0 0.21491563780853 l mu 4 1 0.43888785000402 l mu 4 2 0.73300960085625 l mu 4 3 1.09261410149875 l mu 4 4 1.51999514679214 l mu 4 5 2.01931168173646 l mu 4 6 2.59302738068162 l mu 4 7 3.24153518904667 l mu 4 8 3.96304272281019 l mu 4 9 4.75489496556699 l mu 4 10 5.61563749264000 l mu 4 11 6.54593378478618 l mu 4 12 7.54738338216302 l mu 4 13 8.62076485968009 l mu 4 14 9.76581861936239 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15