***************************************************** ***************************************************** 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_opt9.dat, Ir9a_1.pao # # # Irfcc_opt9.dat, Ir9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ir9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ir9.0p # 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 9.0 # 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=-14087.1189538944618 (Hartree) NormRD=210306.1906258609088 SCF= 2 Eeigen=-12131.7951475284317 (Hartree) NormRD=209818.4697439495649 SCF= 3 Eeigen=-11871.6968074341366 (Hartree) NormRD=56887.3715050110332 SCF= 4 Eeigen=-10990.8174071023914 (Hartree) NormRD=9910.8095700726553 SCF= 5 Eeigen=-11576.4398535792770 (Hartree) NormRD=1413.1039346260829 SCF= 6 Eeigen=-10850.9953813541906 (Hartree) NormRD=216.5945799132482 SCF= 7 Eeigen=-11119.0766944568113 (Hartree) NormRD= 38.2437986256265 SCF= 8 Eeigen=-10917.8461416089049 (Hartree) NormRD= 8.0827869289565 SCF= 9 Eeigen=-11026.7091400797799 (Hartree) NormRD= 1.8313825600711 SCF= 10 Eeigen=-10952.2313696552865 (Hartree) NormRD= 0.6069802618808 SCF= 11 Eeigen=-10996.3809448564080 (Hartree) NormRD= 0.2021532236796 SCF= 12 Eeigen=-10966.9822322643067 (Hartree) NormRD= 0.0812477062848 SCF= 13 Eeigen=-10985.2673430089144 (Hartree) NormRD= 0.0317186099947 SCF= 14 Eeigen=-10973.3082139327416 (Hartree) NormRD= 0.0131667311507 SCF= 15 Eeigen=-10980.8931848798238 (Hartree) NormRD= 0.0053535518634 SCF= 16 Eeigen=-10975.9799478339228 (Hartree) NormRD= 0.0022223409323 SCF= 17 Eeigen=-10979.1207470107456 (Hartree) NormRD= 0.0009131980457 SCF= 18 Eeigen=-10977.0953428069879 (Hartree) NormRD= 0.0003781925490 SCF= 19 Eeigen=-10978.3942291395961 (Hartree) NormRD= 0.0001559139215 SCF= 20 Eeigen=-10977.5582457321125 (Hartree) NormRD= 0.0000644809567 SCF= 21 Eeigen=-10978.0950591950659 (Hartree) NormRD= 0.0000266143918 SCF= 22 Eeigen=-10977.7498401126340 (Hartree) NormRD= 0.0000109996153 SCF= 23 Eeigen=-10977.9716354238426 (Hartree) NormRD= 0.0000045421767 SCF= 24 Eeigen=-10977.8290500494750 (Hartree) NormRD= 0.0000018767416 SCF= 25 Eeigen=-10977.9206782410602 (Hartree) NormRD= 0.0000007751453 SCF= 26 Eeigen=-10977.8617812316043 (Hartree) NormRD= 0.0000003202368 SCF= 27 Eeigen=-10977.8996332250117 (Hartree) NormRD= 0.0000001322772 SCF= 28 Eeigen=-10977.8753040850897 (Hartree) NormRD= 0.0000000546440 SCF= 29 Eeigen=-10977.8909403852667 (Hartree) NormRD= 0.0000000225724 SCF= 30 Eeigen=-10977.8808904019425 (Hartree) NormRD= 0.0000000093248 SCF= 31 Eeigen=-10977.8873496084834 (Hartree) NormRD= 0.0000000038538 SCF= 32 Eeigen=-10977.8831975853718 (Hartree) NormRD= 0.0000000015923 SCF= 33 Eeigen=-10977.8858664974341 (Hartree) NormRD= 0.0000000006574 SCF= 34 Eeigen=-10977.8841513099287 (Hartree) NormRD= 0.0000000002717 SCF= 35 Eeigen=-10977.8848761207028 (Hartree) NormRD= 0.0000000000017 SCF= 36 Eeigen=-10977.8848603946190 (Hartree) NormRD= 0.0000000000009 SCF= 37 Eeigen=-10977.8848602910821 (Hartree) NormRD= 0.0000000000009 SCF= 38 Eeigen=-10977.8848601876671 (Hartree) NormRD= 0.0000000000009 SCF= 39 Eeigen=-10977.8848600845740 (Hartree) NormRD= 0.0000000000008 SCF= 40 Eeigen=-10977.8848599817356 (Hartree) NormRD= 0.0000000000008 SCF= 41 Eeigen=-10977.8848598791283 (Hartree) NormRD= 0.0000000000008 SCF= 42 Eeigen=-10977.8848597769047 (Hartree) NormRD= 0.0000000000008 SCF= 43 Eeigen=-10977.8848596748940 (Hartree) NormRD= 0.0000000000008 SCF= 44 Eeigen=-10977.8848595731997 (Hartree) NormRD= 0.0000000000008 SCF= 45 Eeigen=-10977.8848594717492 (Hartree) NormRD= 0.0000000000008 SCF= 46 Eeigen=-10977.8848593706061 (Hartree) NormRD= 0.0000000000008 SCF= 47 Eeigen=-10977.8848592697050 (Hartree) NormRD= 0.0000000000008 SCF= 48 Eeigen=-10977.8848591690912 (Hartree) NormRD= 0.0000000000008 SCF= 49 Eeigen=-10977.8848590687649 (Hartree) NormRD= 0.0000000000008 SCF= 50 Eeigen=-10977.8848589686986 (Hartree) NormRD= 0.0000000000008 SCF= 51 Eeigen=-10977.8848588689070 (Hartree) NormRD= 0.0000000000008 SCF= 52 Eeigen=-10977.8848587694356 (Hartree) NormRD= 0.0000000000008 SCF= 53 Eeigen=-10977.8848586701897 (Hartree) NormRD= 0.0000000000008 SCF= 54 Eeigen=-10977.8848585712021 (Hartree) NormRD= 0.0000000000008 SCF= 55 Eeigen=-10977.8848584725147 (Hartree) NormRD= 0.0000000000008 SCF= 56 Eeigen=-10977.8848583740837 (Hartree) NormRD= 0.0000000000008 SCF= 57 Eeigen=-10977.8848582759383 (Hartree) NormRD= 0.0000000000008 SCF= 58 Eeigen=-10977.8848581780421 (Hartree) NormRD= 0.0000000000008 SCF= 59 Eeigen=-10977.8848580804533 (Hartree) NormRD= 0.0000000000008 SCF= 60 Eeigen=-10977.8848579830865 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2792.1650554685011 n= 2 l= 0 -488.3272137820303 n= 2 l= 1 -424.5807175170508 n= 3 l= 0 -114.2211088381715 n= 3 l= 1 -95.5604451795684 n= 3 l= 2 -74.9111928756358 n= 4 l= 0 -24.3652716360021 n= 4 l= 1 -18.2378214836244 n= 4 l= 2 -10.6816546994525 n= 4 l= 3 -2.2862827976887 n= 5 l= 0 -3.5908202112567 n= 5 l= 1 -2.0072787623760 n= 5 l= 2 -0.2615020281913 n= 6 l= 0 -0.2306956697883 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10977.8848579830865 Ekin = 20031.6046160335718 EHart = 6946.3830965526704 Exc = -343.3580818258005 Eec = -44455.9328200575983 Etot = Ekin + EHart + Exc + Eec Etot = -17821.3031892971558 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.23069638980225 l mu 0 1 0.09401467409339 l mu 0 2 0.46012794689193 l mu 0 3 0.98082048795525 l mu 0 4 1.62571891897561 l mu 0 5 2.35800730830836 l mu 0 6 3.17161447946115 l mu 0 7 4.10251887917309 l mu 0 8 5.16916001367338 l mu 0 9 6.36566755771831 l mu 0 10 7.69002197132416 l mu 0 11 9.14330872394351 l mu 0 12 10.72367354645513 l mu 0 13 12.42990099448575 l mu 0 14 14.26301337842095 l mu 1 0 -2.00731986066161 l mu 1 1 -0.03572120609045 l mu 1 2 0.20784431651424 l mu 1 3 0.61553219191467 l mu 1 4 1.18344112993952 l mu 1 5 1.90481267133596 l mu 1 6 2.77334165446593 l mu 1 7 3.78384614994695 l mu 1 8 4.93202861602402 l mu 1 9 6.21392368107999 l mu 1 10 7.62580229955267 l mu 1 11 9.16431514790882 l mu 1 12 10.82677843283714 l mu 1 13 12.61152206603870 l mu 1 14 14.51811225373137 l mu 2 0 -0.26150355584591 l mu 2 1 0.13229780165686 l mu 2 2 0.43734449057514 l mu 2 3 0.90061704233857 l mu 2 4 1.51469844327411 l mu 2 5 2.27180879345478 l mu 2 6 3.16823420817404 l mu 2 7 4.20064938272313 l mu 2 8 5.36642192672166 l mu 2 9 6.66381229258592 l mu 2 10 8.09190397467222 l mu 2 11 9.65033932459545 l mu 2 12 11.33890813756081 l mu 2 13 13.15722331586007 l mu 2 14 15.10466012343542 l mu 3 0 0.22848380510064 l mu 3 1 0.52458291690119 l mu 3 2 0.91942690010056 l mu 3 3 1.43221999318228 l mu 3 4 2.07606183254375 l mu 3 5 2.85940229694113 l mu 3 6 3.78459208053754 l mu 3 7 4.85263568200383 l mu 3 8 6.06265824491838 l mu 3 9 7.41151310182414 l mu 3 10 8.89480184746210 l mu 3 11 10.50870955341581 l mu 3 12 12.25150481811025 l mu 3 13 14.12354057811764 l mu 3 14 16.12576018636152 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15