***************************************************** ***************************************************** 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 # # Ir_opt11.dat, Ir11a_1.pao # # # Irfcc_opt11.dat, Ir11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ir11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ir11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 77 max.occupied.N 6 total.electron 77.0 valence.electron 15.0 # # 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 500 # 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 0.600 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 0.3 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 6000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-14087.1188742615159 (Hartree) NormRD=210309.5271771955595 SCF= 2 Eeigen=-12131.6599438732646 (Hartree) NormRD=209833.1964029430528 SCF= 3 Eeigen=-11869.8683447932872 (Hartree) NormRD=54622.2829532199758 SCF= 4 Eeigen=-10984.3477898032506 (Hartree) NormRD=9299.2188186943713 SCF= 5 Eeigen=-11616.7118999708418 (Hartree) NormRD=1374.0719487512554 SCF= 6 Eeigen=-10860.4726304381657 (Hartree) NormRD=210.7454958996040 SCF= 7 Eeigen=-11114.2290128777568 (Hartree) NormRD= 37.3924685094998 SCF= 8 Eeigen=-10919.5218211696465 (Hartree) NormRD= 7.7897259085440 SCF= 9 Eeigen=-11026.1714632203857 (Hartree) NormRD= 1.7227789790790 SCF= 10 Eeigen=-10952.7688352979931 (Hartree) NormRD= 0.5878483540543 SCF= 11 Eeigen=-10996.3182563924020 (Hartree) NormRD= 0.1951995735645 SCF= 12 Eeigen=-10967.1705110820603 (Hartree) NormRD= 0.0796133197860 SCF= 13 Eeigen=-10985.3464432433721 (Hartree) NormRD= 0.0312107966562 SCF= 14 Eeigen=-10973.4086750033948 (Hartree) NormRD= 0.0130777948428 SCF= 15 Eeigen=-10981.0048753205010 (Hartree) NormRD= 0.0053512795653 SCF= 16 Eeigen=-10976.0653871273753 (Hartree) NormRD= 0.0022389203087 SCF= 17 Eeigen=-10979.2340814353065 (Hartree) NormRD= 0.0009264920773 SCF= 18 Eeigen=-10977.1830721111801 (Hartree) NormRD= 0.0003865631877 SCF= 19 Eeigen=-10978.5031141725012 (Hartree) NormRD= 0.0001605187673 SCF= 20 Eeigen=-10977.6503865827199 (Hartree) NormRD= 0.0000668733014 SCF= 21 Eeigen=-10978.1999394944069 (Hartree) NormRD= 0.0000278031857 SCF= 22 Eeigen=-10977.8452334095891 (Hartree) NormRD= 0.0000115752614 SCF= 23 Eeigen=-10978.0739546729255 (Hartree) NormRD= 0.0000048148981 SCF= 24 Eeigen=-10977.9263784068480 (Hartree) NormRD= 0.0000020039629 SCF= 25 Eeigen=-10978.0215596566140 (Hartree) NormRD= 0.0000008337472 SCF= 26 Eeigen=-10977.9601551961914 (Hartree) NormRD= 0.0000003469651 SCF= 27 Eeigen=-10977.9997626405147 (Hartree) NormRD= 0.0000001443661 SCF= 28 Eeigen=-10977.9742122157932 (Hartree) NormRD= 0.0000000600741 SCF= 29 Eeigen=-10977.9906933625352 (Hartree) NormRD= 0.0000000249971 SCF= 30 Eeigen=-10977.9800617184246 (Hartree) NormRD= 0.0000000104021 SCF= 31 Eeigen=-10977.9869197213047 (Hartree) NormRD= 0.0000000043307 SCF= 32 Eeigen=-10977.9824951843566 (Hartree) NormRD= 0.0000000018024 SCF= 33 Eeigen=-10977.9853496557989 (Hartree) NormRD= 0.0000000007496 SCF= 34 Eeigen=-10977.9835085256236 (Hartree) NormRD= 0.0000000003120 SCF= 35 Eeigen=-10977.9843988824632 (Hartree) NormRD= 0.0000000000169 SCF= 36 Eeigen=-10977.9843341396881 (Hartree) NormRD= 0.0000000000064 SCF= 37 Eeigen=-10977.9843334656198 (Hartree) NormRD= 0.0000000000063 SCF= 38 Eeigen=-10977.9843331836582 (Hartree) NormRD= 0.0000000000063 SCF= 39 Eeigen=-10977.9843329024916 (Hartree) NormRD= 0.0000000000063 SCF= 40 Eeigen=-10977.9843326220962 (Hartree) NormRD= 0.0000000000062 SCF= 41 Eeigen=-10977.9843323424575 (Hartree) NormRD= 0.0000000000062 SCF= 42 Eeigen=-10977.9843320635955 (Hartree) NormRD= 0.0000000000062 SCF= 43 Eeigen=-10977.9843317854939 (Hartree) NormRD= 0.0000000000061 SCF= 44 Eeigen=-10977.9843315081671 (Hartree) NormRD= 0.0000000000061 SCF= 45 Eeigen=-10977.9843312315879 (Hartree) NormRD= 0.0000000000061 SCF= 46 Eeigen=-10977.9843309557637 (Hartree) NormRD= 0.0000000000060 SCF= 47 Eeigen=-10977.9843306806961 (Hartree) NormRD= 0.0000000000060 SCF= 48 Eeigen=-10977.9843304063961 (Hartree) NormRD= 0.0000000000060 SCF= 49 Eeigen=-10977.9843301328347 (Hartree) NormRD= 0.0000000000059 SCF= 50 Eeigen=-10977.9843298600463 (Hartree) NormRD= 0.0000000000059 SCF= 51 Eeigen=-10977.9843295879600 (Hartree) NormRD= 0.0000000000059 SCF= 52 Eeigen=-10977.9843293166505 (Hartree) NormRD= 0.0000000000058 SCF= 53 Eeigen=-10977.9843290460776 (Hartree) NormRD= 0.0000000000058 SCF= 54 Eeigen=-10977.9843287762578 (Hartree) NormRD= 0.0000000000058 SCF= 55 Eeigen=-10977.9843285071984 (Hartree) NormRD= 0.0000000000057 SCF= 56 Eeigen=-10977.9843282388520 (Hartree) NormRD= 0.0000000000057 SCF= 57 Eeigen=-10977.9843279712295 (Hartree) NormRD= 0.0000000000057 SCF= 58 Eeigen=-10977.9843277043547 (Hartree) NormRD= 0.0000000000056 SCF= 59 Eeigen=-10977.9843274381801 (Hartree) NormRD= 0.0000000000056 SCF= 60 Eeigen=-10977.9843271727659 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2792.1598741626349 n= 2 l= 0 -488.3280795156323 n= 2 l= 1 -424.5821412584573 n= 3 l= 0 -114.2224834006043 n= 3 l= 1 -95.5619320382170 n= 3 l= 2 -74.9127098997866 n= 4 l= 0 -24.3667473073467 n= 4 l= 1 -18.2393244305872 n= 4 l= 2 -10.6831638448334 n= 4 l= 3 -2.2877899509977 n= 5 l= 0 -3.5923169634873 n= 5 l= 1 -2.0087804065309 n= 5 l= 2 -0.2629137639138 n= 6 l= 0 -0.2320312815190 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10977.9843271727659 Ekin = 20031.5691970192929 EHart = 6946.2671144489123 Exc = -343.3355175347617 Eec = -44455.7859231309340 Etot = Ekin + EHart + Exc + Eec Etot = -17821.2851291974912 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.23203185831404 l mu 0 1 0.04133065511807 l mu 0 2 0.26535135777108 l mu 0 3 0.59849036500394 l mu 0 4 1.02825874581082 l mu 0 5 1.54060779998982 l mu 0 6 2.11872792646176 l mu 0 7 2.75370456300046 l mu 0 8 3.45662297843959 l mu 0 9 4.24487494049369 l mu 0 10 5.12251071603278 l mu 0 11 6.08610214410538 l mu 0 12 7.13433529376501 l mu 0 13 8.26795541220781 l mu 0 14 9.48678213999315 l mu 1 0 -2.00882139007123 l mu 1 1 -0.04285934984153 l mu 1 2 0.11769509259333 l mu 1 3 0.37021021223892 l mu 1 4 0.73090903289365 l mu 1 5 1.19268928136972 l mu 1 6 1.75302685162719 l mu 1 7 2.40920228967922 l mu 1 8 3.15888219420924 l mu 1 9 4.00012207805862 l mu 1 10 4.93116039715254 l mu 1 11 5.95031419171379 l mu 1 12 7.05596767591965 l mu 1 13 8.24660827749423 l mu 1 14 9.52089734680735 l mu 2 0 -0.26291541776516 l mu 2 1 0.08600109869811 l mu 2 2 0.27765953369087 l mu 2 3 0.57200792168904 l mu 2 4 0.96731925092976 l mu 2 5 1.45886797765651 l mu 2 6 2.04359079920762 l mu 2 7 2.71988255517569 l mu 2 8 3.48625875892650 l mu 2 9 4.34138857329628 l mu 2 10 5.28421931423436 l mu 2 11 6.31400569903404 l mu 2 12 7.43029303487648 l mu 2 13 8.63285623019861 l mu 2 14 9.92159033307180 l mu 3 0 0.15907842294410 l mu 3 1 0.36369939390688 l mu 3 2 0.63465793964117 l mu 3 3 0.97910974902493 l mu 3 4 1.40383045884918 l mu 3 5 1.91495545928909 l mu 3 6 2.51679505084823 l mu 3 7 3.21066423713053 l mu 3 8 3.99719491420052 l mu 3 9 4.87662512423855 l mu 3 10 5.84844719221895 l mu 3 11 6.91134510474166 l mu 3 12 8.06346607282001 l mu 3 13 9.30291732732210 l mu 3 14 10.62830304365299 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15