***************************************************** ***************************************************** 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_opt7.dat, Ir7a_1.pao # # # Irfcc_opt7.dat, Ir7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ir7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ir7.0p # 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 7.0 # 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=-14087.1189872741525 (Hartree) NormRD=210273.1228554541303 SCF= 2 Eeigen=-12131.7102941688845 (Hartree) NormRD=209801.1683088058489 SCF= 3 Eeigen=-11869.0896890486729 (Hartree) NormRD=53764.7229396563489 SCF= 4 Eeigen=-10983.1418910235607 (Hartree) NormRD=9067.2770431008084 SCF= 5 Eeigen=-11631.6866500851193 (Hartree) NormRD=1358.4820639110687 SCF= 6 Eeigen=-10858.9689383690657 (Hartree) NormRD=207.7300652321881 SCF= 7 Eeigen=-11111.6347145010495 (Hartree) NormRD= 36.7730375647818 SCF= 8 Eeigen=-10919.6655579636717 (Hartree) NormRD= 7.6214556788194 SCF= 9 Eeigen=-11022.2442462283889 (Hartree) NormRD= 1.6379621754492 SCF= 10 Eeigen=-10953.3243988197264 (Hartree) NormRD= 0.5393848256044 SCF= 11 Eeigen=-10993.4974502811947 (Hartree) NormRD= 0.1692681946954 SCF= 12 Eeigen=-10967.3496262447134 (Hartree) NormRD= 0.0659386834725 SCF= 13 Eeigen=-10983.2931912165895 (Hartree) NormRD= 0.0243989654285 SCF= 14 Eeigen=-10973.1131898671047 (Hartree) NormRD= 0.0097238863506 SCF= 15 Eeigen=-10979.4321661707745 (Hartree) NormRD= 0.0037639811170 SCF= 16 Eeigen=-10975.4354831856126 (Hartree) NormRD= 0.0014949569016 SCF= 17 Eeigen=-10977.9339282334658 (Hartree) NormRD= 0.0005859363196 SCF= 18 Eeigen=-10976.3602346564185 (Hartree) NormRD= 0.0002318759761 SCF= 19 Eeigen=-10977.3467724638067 (Hartree) NormRD= 0.0000912457864 SCF= 20 Eeigen=-10976.7264546062434 (Hartree) NormRD= 0.0000360424144 SCF= 21 Eeigen=-10977.1157586906411 (Hartree) NormRD= 0.0000142034319 SCF= 22 Eeigen=-10976.8711427254057 (Hartree) NormRD= 0.0000056059117 SCF= 23 Eeigen=-10977.0247340360056 (Hartree) NormRD= 0.0000022105617 SCF= 24 Eeigen=-10976.9282468546025 (Hartree) NormRD= 0.0000008722719 SCF= 25 Eeigen=-10976.9888424783949 (Hartree) NormRD= 0.0000003440296 SCF= 26 Eeigen=-10976.9507837997207 (Hartree) NormRD= 0.0000001357017 SCF= 27 Eeigen=-10976.9746817923406 (Hartree) NormRD= 0.0000000535114 SCF= 28 Eeigen=-10976.9596737240881 (Hartree) NormRD= 0.0000000211099 SCF= 29 Eeigen=-10976.9691027391000 (Hartree) NormRD= 0.0000000083339 SCF= 30 Eeigen=-10976.9631751461566 (Hartree) NormRD= 0.0000000032904 SCF= 31 Eeigen=-10976.9669002852424 (Hartree) NormRD= 0.0000000012983 SCF= 32 Eeigen=-10976.9645627541868 (Hartree) NormRD= 0.0000000005114 SCF= 33 Eeigen=-10976.9660270693948 (Hartree) NormRD= 0.0000000002009 SCF= 34 Eeigen=-10976.9655575877696 (Hartree) NormRD= 0.0000000000056 SCF= 35 Eeigen=-10976.9655421197240 (Hartree) NormRD= 0.0000000000039 SCF= 36 Eeigen=-10976.9655418427174 (Hartree) NormRD= 0.0000000000040 SCF= 37 Eeigen=-10976.9655415901616 (Hartree) NormRD= 0.0000000000040 SCF= 38 Eeigen=-10976.9655413660257 (Hartree) NormRD= 0.0000000000040 SCF= 39 Eeigen=-10976.9655411424847 (Hartree) NormRD= 0.0000000000040 SCF= 40 Eeigen=-10976.9655409195420 (Hartree) NormRD= 0.0000000000040 SCF= 41 Eeigen=-10976.9655406971615 (Hartree) NormRD= 0.0000000000039 SCF= 42 Eeigen=-10976.9655404754049 (Hartree) NormRD= 0.0000000000039 SCF= 43 Eeigen=-10976.9655402542394 (Hartree) NormRD= 0.0000000000039 SCF= 44 Eeigen=-10976.9655400336378 (Hartree) NormRD= 0.0000000000039 SCF= 45 Eeigen=-10976.9655398136401 (Hartree) NormRD= 0.0000000000039 SCF= 46 Eeigen=-10976.9655395942027 (Hartree) NormRD= 0.0000000000038 SCF= 47 Eeigen=-10976.9655393753746 (Hartree) NormRD= 0.0000000000038 SCF= 48 Eeigen=-10976.9655391571305 (Hartree) NormRD= 0.0000000000038 SCF= 49 Eeigen=-10976.9655389394338 (Hartree) NormRD= 0.0000000000038 SCF= 50 Eeigen=-10976.9655387223247 (Hartree) NormRD= 0.0000000000037 SCF= 51 Eeigen=-10976.9655385058268 (Hartree) NormRD= 0.0000000000037 SCF= 52 Eeigen=-10976.9655382898618 (Hartree) NormRD= 0.0000000000037 SCF= 53 Eeigen=-10976.9655380745116 (Hartree) NormRD= 0.0000000000037 SCF= 54 Eeigen=-10976.9655378596817 (Hartree) NormRD= 0.0000000000037 SCF= 55 Eeigen=-10976.9655376454684 (Hartree) NormRD= 0.0000000000036 SCF= 56 Eeigen=-10976.9655374317845 (Hartree) NormRD= 0.0000000000036 SCF= 57 Eeigen=-10976.9655372186935 (Hartree) NormRD= 0.0000000000036 SCF= 58 Eeigen=-10976.9655370061573 (Hartree) NormRD= 0.0000000000036 SCF= 59 Eeigen=-10976.9655367941814 (Hartree) NormRD= 0.0000000000036 SCF= 60 Eeigen=-10976.9655365828075 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2792.1627034290095 n= 2 l= 0 -488.3157523973396 n= 2 l= 1 -424.5684044304112 n= 3 l= 0 -114.2089018958463 n= 3 l= 1 -95.5480679121758 n= 3 l= 2 -74.8987721416791 n= 4 l= 0 -24.3529234752362 n= 4 l= 1 -18.2254356695706 n= 4 l= 2 -10.6692677996942 n= 4 l= 3 -2.2739161680491 n= 5 l= 0 -3.5785715766834 n= 5 l= 1 -1.9951077678519 n= 5 l= 2 -0.2502829036607 n= 6 l= 0 -0.2192651312370 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10976.9655365828075 Ekin = 20031.7236226910936 EHart = 6947.3241853657337 Exc = -343.3976415662415 Eec = -44456.9673516857729 Etot = Ekin + EHart + Exc + Eec Etot = -17821.3171851951884 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.21926832356725 l mu 0 1 0.25010921566266 l mu 0 2 0.91143595189779 l mu 0 3 1.77940564983412 l mu 0 4 2.76248305509563 l mu 0 5 3.89591632521778 l mu 0 6 5.25434261645711 l mu 0 7 6.83143492258916 l mu 0 8 8.62389439122410 l mu 0 9 10.63069418198052 l mu 0 10 12.84783367481910 l mu 0 11 15.27746216480497 l mu 0 12 17.91907018587175 l mu 0 13 20.77179991161464 l mu 0 14 23.83649374934062 l mu 1 0 -1.99514785218532 l mu 1 1 -0.00474847061357 l mu 1 2 0.43765790727317 l mu 1 3 1.17622322021130 l mu 1 4 2.18442885152069 l mu 1 5 3.44456150461097 l mu 1 6 4.94271506585337 l mu 1 7 6.66707791337815 l mu 1 8 8.60699958790796 l mu 1 9 10.75383594029552 l mu 1 10 13.10243623185014 l mu 1 11 15.65216531645262 l mu 1 12 18.40608534049116 l mu 1 13 21.36836864029781 l mu 1 14 24.54177886064806 l mu 2 0 -0.25028475797894 l mu 2 1 0.24683547070900 l mu 2 2 0.79585827560576 l mu 2 3 1.61513854472368 l mu 2 4 2.67985122617685 l mu 2 5 3.97995479163690 l mu 2 6 5.50705356245169 l mu 2 7 7.25608418924299 l mu 2 8 9.22497253004643 l mu 2 9 11.41307632964863 l mu 2 10 13.81939923581079 l mu 2 11 16.44214555241490 l mu 2 12 19.27957413099436 l mu 2 13 22.33079092963781 l mu 2 14 25.59558121604820 l mu 3 0 0.36629068632001 l mu 3 1 0.82974379936159 l mu 3 2 1.47760617517384 l mu 3 3 2.34630376470115 l mu 3 4 3.45659729177839 l mu 3 5 4.81366108915623 l mu 3 6 6.41624642490889 l mu 3 7 8.25483996526080 l mu 3 8 10.31708169086879 l mu 3 9 12.59620574406277 l mu 3 10 15.09302006423798 l mu 3 11 17.80943260328966 l mu 3 12 20.74356910344150 l mu 3 13 23.89242106057312 l mu 3 14 27.25539051077208 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15