***************************************************** ***************************************************** 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, Hg8a_1.pao # # # Hgfcc_opt.dat, Hg8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg8.0p # 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 8.0 # 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=-16084.7391451027179 (Hartree) NormRD=44872.2279231550710 SCF= 2 Eeigen=-12393.1094028474254 (Hartree) NormRD=26721.2867924066595 SCF= 3 Eeigen=-12333.0299796909840 (Hartree) NormRD=26482.3424974866430 SCF= 4 Eeigen=-12313.9805690877420 (Hartree) NormRD=13080.5317748074503 SCF= 5 Eeigen=-12266.5810255242886 (Hartree) NormRD=2486.6077957087209 SCF= 6 Eeigen=-12148.8398891820998 (Hartree) NormRD=307.8619860033360 SCF= 7 Eeigen=-12146.1713515837400 (Hartree) NormRD= 32.9310799051924 SCF= 8 Eeigen=-12073.8544585806321 (Hartree) NormRD= 1.5819645496843 SCF= 9 Eeigen=-12150.3371664790229 (Hartree) NormRD= 0.9476467574534 SCF= 10 Eeigen=-12062.6719151449142 (Hartree) NormRD= 1.1482424276390 SCF= 11 Eeigen=-12109.4942722851574 (Hartree) NormRD= 0.0012456370377 SCF= 12 Eeigen=-12107.7703281987560 (Hartree) NormRD= 0.0004233273150 SCF= 13 Eeigen=-12107.7595549627167 (Hartree) NormRD= 0.0000542751001 SCF= 14 Eeigen=-12107.7461898552083 (Hartree) NormRD= 0.0000055891885 SCF= 15 Eeigen=-12107.6984202712974 (Hartree) NormRD= 0.0000005689073 SCF= 16 Eeigen=-12107.7316238430321 (Hartree) NormRD= 0.0000001761206 SCF= 17 Eeigen=-12107.6905980510910 (Hartree) NormRD= 0.0000002399665 SCF= 18 Eeigen=-12107.7108900118128 (Hartree) NormRD= 0.0000000017867 SCF= 19 Eeigen=-12107.7125359076254 (Hartree) NormRD= 0.0000000001134 SCF= 20 Eeigen=-12107.7126593503217 (Hartree) NormRD= 0.0000000000413 SCF= 21 Eeigen=-12107.7126591294527 (Hartree) NormRD= 0.0000000000379 SCF= 22 Eeigen=-12107.7126591205342 (Hartree) NormRD= 0.0000000000378 SCF= 23 Eeigen=-12107.7126591152428 (Hartree) NormRD= 0.0000000000377 SCF= 24 Eeigen=-12107.7126591100023 (Hartree) NormRD= 0.0000000000376 SCF= 25 Eeigen=-12107.7126591048127 (Hartree) NormRD= 0.0000000000375 SCF= 26 Eeigen=-12107.7126590996249 (Hartree) NormRD= 0.0000000000374 SCF= 27 Eeigen=-12107.7126590944281 (Hartree) NormRD= 0.0000000000374 SCF= 28 Eeigen=-12107.7126590892312 (Hartree) NormRD= 0.0000000000373 SCF= 29 Eeigen=-12107.7126590840307 (Hartree) NormRD= 0.0000000000372 SCF= 30 Eeigen=-12107.7126590788521 (Hartree) NormRD= 0.0000000000371 SCF= 31 Eeigen=-12107.7126590736298 (Hartree) NormRD= 0.0000000000371 SCF= 32 Eeigen=-12107.7126590684566 (Hartree) NormRD= 0.0000000000370 SCF= 33 Eeigen=-12107.7126590632997 (Hartree) NormRD= 0.0000000000369 SCF= 34 Eeigen=-12107.7126590581174 (Hartree) NormRD= 0.0000000000368 SCF= 35 Eeigen=-12107.7126590529406 (Hartree) NormRD= 0.0000000000368 SCF= 36 Eeigen=-12107.7126590478110 (Hartree) NormRD= 0.0000000000367 SCF= 37 Eeigen=-12107.7126590426433 (Hartree) NormRD= 0.0000000000366 SCF= 38 Eeigen=-12107.7126590375119 (Hartree) NormRD= 0.0000000000365 SCF= 39 Eeigen=-12107.7126590323478 (Hartree) NormRD= 0.0000000000365 SCF= 40 Eeigen=-12107.7126590272237 (Hartree) NormRD= 0.0000000000364 SCF= 41 Eeigen=-12107.7126590220450 (Hartree) NormRD= 0.0000000000363 SCF= 42 Eeigen=-12107.7126590169155 (Hartree) NormRD= 0.0000000000362 SCF= 43 Eeigen=-12107.7126590117350 (Hartree) NormRD= 0.0000000000362 SCF= 44 Eeigen=-12107.7126590066091 (Hartree) NormRD= 0.0000000000361 SCF= 45 Eeigen=-12107.7126590014814 (Hartree) NormRD= 0.0000000000360 SCF= 46 Eeigen=-12107.7126589963173 (Hartree) NormRD= 0.0000000000359 SCF= 47 Eeigen=-12107.7126589911750 (Hartree) NormRD= 0.0000000000359 SCF= 48 Eeigen=-12107.7126589860327 (Hartree) NormRD= 0.0000000000358 SCF= 49 Eeigen=-12107.7126589809122 (Hartree) NormRD= 0.0000000000357 SCF= 50 Eeigen=-12107.7126589757663 (Hartree) NormRD= 0.0000000000357 SCF= 51 Eeigen=-12107.7126589706822 (Hartree) NormRD= 0.0000000000356 SCF= 52 Eeigen=-12107.7126589655381 (Hartree) NormRD= 0.0000000000355 SCF= 53 Eeigen=-12107.7126589604050 (Hartree) NormRD= 0.0000000000354 SCF= 54 Eeigen=-12107.7126589552918 (Hartree) NormRD= 0.0000000000354 SCF= 55 Eeigen=-12107.7126589501313 (Hartree) NormRD= 0.0000000000353 SCF= 56 Eeigen=-12107.7126589450199 (Hartree) NormRD= 0.0000000000352 SCF= 57 Eeigen=-12107.7126589399031 (Hartree) NormRD= 0.0000000000352 SCF= 58 Eeigen=-12107.7126589348336 (Hartree) NormRD= 0.0000000000351 SCF= 59 Eeigen=-12107.7126589297441 (Hartree) NormRD= 0.0000000000350 SCF= 60 Eeigen=-12107.7126589246909 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3050.1554514115242 n= 2 l= 0 -540.4272677300544 n= 2 l= 1 -466.4495668940279 n= 3 l= 0 -128.2498240545924 n= 3 l= 1 -106.8531088304283 n= 3 l= 2 -84.2094698318151 n= 4 l= 0 -28.1956875153152 n= 4 l= 1 -21.1719097521472 n= 4 l= 2 -12.8001054121133 n= 4 l= 3 -3.5230438797173 n= 5 l= 0 -4.3287430687281 n= 5 l= 1 -2.4398705321642 n= 5 l= 2 -0.3599534021991 n= 6 l= 0 -0.2470372671705 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12107.7126589246909 Ekin = 22284.2534252649857 EHart = 7617.3904940906496 Exc = -367.2199277041869 Eec = -49149.4320189084901 Etot = Ekin + EHart + Exc + Eec Etot = -19615.0080272570412 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.24703876586809 l mu 0 1 0.13830475954758 l mu 0 2 0.61287323725479 l mu 0 3 1.28712991392653 l mu 0 4 2.12629652380213 l mu 0 5 3.08583187583321 l mu 0 6 4.14067996411730 l mu 0 7 5.32157714366844 l mu 0 8 6.66807997435730 l mu 0 9 8.18405668841737 l mu 0 10 9.86454426977477 l mu 0 11 11.70888913226663 l mu 0 12 13.71567783427566 l mu 0 13 15.88310992183787 l mu 0 14 18.21136251043927 l mu 1 0 -2.43990413894738 l mu 1 1 -0.02223039771725 l mu 1 2 0.28337492683313 l mu 1 3 0.80550758110167 l mu 1 4 1.53116795831682 l mu 1 5 2.45027841941896 l mu 1 6 3.55315171976722 l mu 1 7 4.83171108937895 l mu 1 8 6.27896107539225 l mu 1 9 7.88901725406564 l mu 1 10 9.65779469874770 l mu 1 11 11.58371148671509 l mu 1 12 13.66768009293594 l mu 1 13 15.91202543584484 l mu 1 14 18.31885625541990 l mu 2 0 -0.35995723264393 l mu 2 1 0.17453735305880 l mu 2 2 0.56339397772998 l mu 2 3 1.15477382238956 l mu 2 4 1.93708121645505 l mu 2 5 2.90137964439872 l mu 2 6 4.04227112802034 l mu 2 7 5.35523655042249 l mu 2 8 6.83707429839105 l mu 2 9 8.48599963083580 l mu 2 10 10.30130861818443 l mu 2 11 12.28270547844135 l mu 2 12 14.42967758094575 l mu 2 13 16.74130385481214 l mu 2 14 19.21651323916838 l mu 3 0 0.29743930047358 l mu 3 1 0.67403345853868 l mu 3 2 1.16339026223300 l mu 3 3 1.80126584832214 l mu 3 4 2.62119768041874 l mu 3 5 3.63376591881658 l mu 3 6 4.83596321700971 l mu 3 7 6.22058432561595 l mu 3 8 7.77907492010256 l mu 3 9 9.50479363257877 l mu 3 10 11.39542549573278 l mu 3 11 13.45196567186509 l mu 3 12 15.67521163863568 l mu 3 13 18.06393676110844 l mu 3 14 20.61626440130098 l mu 4 0 0.46449913304666 l mu 4 1 0.97455024442727 l mu 4 2 1.62976815461058 l mu 4 3 2.45229834221500 l mu 4 4 3.45003281042390 l mu 4 5 4.61461448702108 l mu 4 6 5.93588408251545 l mu 4 7 7.41669327409500 l mu 4 8 9.06258213746298 l mu 4 9 10.87312805731541 l mu 4 10 12.84950394068860 l mu 4 11 14.99390285083719 l mu 4 12 17.30499814818770 l mu 4 13 19.78163689633511 l mu 4 14 22.42378544217448 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15