***************************************************** ***************************************************** 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 # # I_opt9.dat, I9a_1.pao # # # NaI_opt9.dat, I9b_2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name I9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile I9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 53 max.occupied.N 5 total.electron 53.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 10.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-4826.3041939725326 (Hartree) NormRD=36080.1521387489047 SCF= 2 Eeigen=-4828.4432125469502 (Hartree) NormRD=36045.5783475802309 SCF= 3 Eeigen=-4978.9574751290411 (Hartree) NormRD=4776.8394965433308 SCF= 4 Eeigen=-4541.8939222311501 (Hartree) NormRD=919.6915848138798 SCF= 5 Eeigen=-4468.0837742061767 (Hartree) NormRD=246.4341106767420 SCF= 6 Eeigen=-4370.5923557947190 (Hartree) NormRD= 25.5729569834649 SCF= 7 Eeigen=-4359.8183780574764 (Hartree) NormRD= 3.5040707885321 SCF= 8 Eeigen=-4354.2328750289134 (Hartree) NormRD= 0.5068637903538 SCF= 9 Eeigen=-4353.4910259838080 (Hartree) NormRD= 0.0764854971354 SCF= 10 Eeigen=-4353.0732163036892 (Hartree) NormRD= 0.0116433153510 SCF= 11 Eeigen=-4352.9914203062617 (Hartree) NormRD= 0.0017913865406 SCF= 12 Eeigen=-4352.9499789714910 (Hartree) NormRD= 0.0002770102000 SCF= 13 Eeigen=-4352.9383720715659 (Hartree) NormRD= 0.0000430930222 SCF= 14 Eeigen=-4352.9330727255128 (Hartree) NormRD= 0.0000067296227 SCF= 15 Eeigen=-4352.9312268816011 (Hartree) NormRD= 0.0000010551713 SCF= 16 Eeigen=-4352.9304352732088 (Hartree) NormRD= 0.0000001659012 SCF= 17 Eeigen=-4352.9301317245445 (Hartree) NormRD= 0.0000000261537 SCF= 18 Eeigen=-4352.9300056151687 (Hartree) NormRD= 0.0000000041310 SCF= 19 Eeigen=-4352.9299556435699 (Hartree) NormRD= 0.0000000006537 SCF= 20 Eeigen=-4352.9299351773498 (Hartree) NormRD= 0.0000000001036 SCF= 21 Eeigen=-4352.9299298202050 (Hartree) NormRD= 0.0000000000381 SCF= 22 Eeigen=-4352.9299294814527 (Hartree) NormRD= 0.0000000000351 SCF= 23 Eeigen=-4352.9299294686762 (Hartree) NormRD= 0.0000000000350 SCF= 24 Eeigen=-4352.9299294608018 (Hartree) NormRD= 0.0000000000349 SCF= 25 Eeigen=-4352.9299294529101 (Hartree) NormRD= 0.0000000000348 SCF= 26 Eeigen=-4352.9299294449984 (Hartree) NormRD= 0.0000000000348 SCF= 27 Eeigen=-4352.9299294370740 (Hartree) NormRD= 0.0000000000347 SCF= 28 Eeigen=-4352.9299294291577 (Hartree) NormRD= 0.0000000000346 SCF= 29 Eeigen=-4352.9299294212506 (Hartree) NormRD= 0.0000000000346 SCF= 30 Eeigen=-4352.9299294133407 (Hartree) NormRD= 0.0000000000345 SCF= 31 Eeigen=-4352.9299294054117 (Hartree) NormRD= 0.0000000000344 SCF= 32 Eeigen=-4352.9299293975091 (Hartree) NormRD= 0.0000000000343 SCF= 33 Eeigen=-4352.9299293896001 (Hartree) NormRD= 0.0000000000343 SCF= 34 Eeigen=-4352.9299293816948 (Hartree) NormRD= 0.0000000000342 SCF= 35 Eeigen=-4352.9299293738186 (Hartree) NormRD= 0.0000000000341 SCF= 36 Eeigen=-4352.9299293659260 (Hartree) NormRD= 0.0000000000341 SCF= 37 Eeigen=-4352.9299293580552 (Hartree) NormRD= 0.0000000000340 SCF= 38 Eeigen=-4352.9299293501790 (Hartree) NormRD= 0.0000000000339 SCF= 39 Eeigen=-4352.9299293423173 (Hartree) NormRD= 0.0000000000339 SCF= 40 Eeigen=-4352.9299293344648 (Hartree) NormRD= 0.0000000000338 SCF= 41 Eeigen=-4352.9299293266104 (Hartree) NormRD= 0.0000000000337 SCF= 42 Eeigen=-4352.9299293187669 (Hartree) NormRD= 0.0000000000337 SCF= 43 Eeigen=-4352.9299293109279 (Hartree) NormRD= 0.0000000000336 SCF= 44 Eeigen=-4352.9299293030863 (Hartree) NormRD= 0.0000000000335 SCF= 45 Eeigen=-4352.9299292952519 (Hartree) NormRD= 0.0000000000335 SCF= 46 Eeigen=-4352.9299292874448 (Hartree) NormRD= 0.0000000000334 SCF= 47 Eeigen=-4352.9299292796086 (Hartree) NormRD= 0.0000000000333 SCF= 48 Eeigen=-4352.9299292718315 (Hartree) NormRD= 0.0000000000333 SCF= 49 Eeigen=-4352.9299292640353 (Hartree) NormRD= 0.0000000000332 SCF= 50 Eeigen=-4352.9299292562391 (Hartree) NormRD= 0.0000000000331 SCF= 51 Eeigen=-4352.9299292484666 (Hartree) NormRD= 0.0000000000331 SCF= 52 Eeigen=-4352.9299292406813 (Hartree) NormRD= 0.0000000000330 SCF= 53 Eeigen=-4352.9299292329188 (Hartree) NormRD= 0.0000000000329 SCF= 54 Eeigen=-4352.9299292251635 (Hartree) NormRD= 0.0000000000329 SCF= 55 Eeigen=-4352.9299292174201 (Hartree) NormRD= 0.0000000000328 SCF= 56 Eeigen=-4352.9299292096757 (Hartree) NormRD= 0.0000000000327 SCF= 57 Eeigen=-4352.9299292019541 (Hartree) NormRD= 0.0000000000327 SCF= 58 Eeigen=-4352.9299291942452 (Hartree) NormRD= 0.0000000000326 SCF= 59 Eeigen=-4352.9299291865254 (Hartree) NormRD= 0.0000000000325 SCF= 60 Eeigen=-4352.9299291788102 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1210.6721718959279 n= 2 l= 0 -187.0510946030316 n= 2 l= 1 -167.9509794632550 n= 3 l= 0 -37.7541296550931 n= 3 l= 1 -31.5566687252744 n= 3 l= 2 -22.2530266213232 n= 4 l= 0 -6.6280722549415 n= 4 l= 1 -4.6845158532200 n= 4 l= 2 -1.8462626684968 n= 5 l= 0 -0.6380061833370 n= 5 l= 1 -0.2594205690905 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4352.9299291788102 Ekin = 7501.6880582955000 EHart = 2816.1004079478375 Exc = -180.3876583916743 Eec = -17252.4461455024502 Etot = Ekin + EHart + Exc + Eec Etot = -7115.0453376507867 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.63800959061606 l mu 0 1 -0.21813477950121 l mu 0 2 0.09729697694437 l mu 0 3 0.56362114603116 l mu 0 4 1.18699866509827 l mu 0 5 1.94336217633483 l mu 0 6 2.81032388222222 l mu 0 7 3.77229049456203 l mu 0 8 4.83525534741439 l mu 0 9 6.02021522585572 l mu 0 10 7.33793555574840 l mu 0 11 8.78616495211946 l mu 0 12 10.36192246679069 l mu 0 13 12.06581875405816 l mu 0 14 13.89866756478641 l mu 1 0 -0.25942001081614 l mu 1 1 -0.11882611554143 l mu 1 2 0.20907255229958 l mu 1 3 0.70076524514242 l mu 1 4 1.34162474834582 l mu 1 5 2.10915494086176 l mu 1 6 2.98812474680567 l mu 1 7 3.97869016121689 l mu 1 8 5.09634734831400 l mu 1 9 6.35316246954272 l mu 1 10 7.74730368283798 l mu 1 11 9.27003081379910 l mu 1 12 10.91515831535520 l mu 1 13 12.68299365156529 l mu 1 14 14.57761177426777 l mu 2 0 -0.20054829503849 l mu 2 1 0.05868603488667 l mu 2 2 0.44347878155504 l mu 2 3 0.97670973106233 l mu 2 4 1.63714454638171 l mu 2 5 2.40872569080096 l mu 2 6 3.30097668482765 l mu 2 7 4.33683143434025 l mu 2 8 5.52121515130510 l mu 2 9 6.84228542168300 l mu 2 10 8.28822397444001 l mu 2 11 9.85694047995272 l mu 2 12 11.55360920478519 l mu 2 13 13.38138474837746 l mu 2 14 15.33809128640771 l mu 3 0 -2.98907809540645 l mu 3 1 0.05373824070489 l mu 3 2 0.35660843211656 l mu 3 3 0.81429989499275 l mu 3 4 1.43360462241642 l mu 3 5 2.20872893261254 l mu 3 6 3.13242220215424 l mu 3 7 4.19401911903428 l mu 3 8 5.38291603264382 l mu 3 9 6.69491984609839 l mu 3 10 8.13543878217851 l mu 3 11 9.71319364419104 l mu 3 12 11.43102850933845 l mu 3 13 13.28487218193921 l mu 3 14 15.26942026256042 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15