***************************************************** ***************************************************** 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_opt11.dat, I11a_1.pao # # # NaI_opt11.dat, I11b_2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name I11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile I11.0p # 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 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 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=-4826.3041718480545 (Hartree) NormRD=36080.1515951943511 SCF= 2 Eeigen=-4828.4443699192670 (Hartree) NormRD=36045.5914569134329 SCF= 3 Eeigen=-4978.9519104770116 (Hartree) NormRD=4777.3579291561209 SCF= 4 Eeigen=-4542.3483729683921 (Hartree) NormRD=918.5065409308163 SCF= 5 Eeigen=-4468.8181100977636 (Hartree) NormRD=246.8307564363547 SCF= 6 Eeigen=-4370.4159967891273 (Hartree) NormRD= 25.5628339786179 SCF= 7 Eeigen=-4359.8895204307946 (Hartree) NormRD= 3.5053254908938 SCF= 8 Eeigen=-4354.2537814646457 (Hartree) NormRD= 0.5068995257038 SCF= 9 Eeigen=-4353.5409334503365 (Hartree) NormRD= 0.0764985585464 SCF= 10 Eeigen=-4353.1218019527241 (Hartree) NormRD= 0.0116439713015 SCF= 11 Eeigen=-4353.0433359540202 (Hartree) NormRD= 0.0017914272977 SCF= 12 Eeigen=-4353.0021211711019 (Hartree) NormRD= 0.0002769882422 SCF= 13 Eeigen=-4352.9909215469897 (Hartree) NormRD= 0.0000430871597 SCF= 14 Eeigen=-4352.9856970415176 (Hartree) NormRD= 0.0000067280486 SCF= 15 Eeigen=-4352.9839065261294 (Hartree) NormRD= 0.0000010548539 SCF= 16 Eeigen=-4352.9831304798672 (Hartree) NormRD= 0.0000001658355 SCF= 17 Eeigen=-4352.9828351628466 (Hartree) NormRD= 0.0000000261410 SCF= 18 Eeigen=-4352.9827119794973 (Hartree) NormRD= 0.0000000041286 SCF= 19 Eeigen=-4352.9826632773902 (Hartree) NormRD= 0.0000000006532 SCF= 20 Eeigen=-4352.9826433585731 (Hartree) NormRD= 0.0000000001035 SCF= 21 Eeigen=-4352.9826381475568 (Hartree) NormRD= 0.0000000000381 SCF= 22 Eeigen=-4352.9826378180014 (Hartree) NormRD= 0.0000000000351 SCF= 23 Eeigen=-4352.9826378059452 (Hartree) NormRD= 0.0000000000350 SCF= 24 Eeigen=-4352.9826377981617 (Hartree) NormRD= 0.0000000000349 SCF= 25 Eeigen=-4352.9826377903955 (Hartree) NormRD= 0.0000000000348 SCF= 26 Eeigen=-4352.9826377826084 (Hartree) NormRD= 0.0000000000348 SCF= 27 Eeigen=-4352.9826377748414 (Hartree) NormRD= 0.0000000000347 SCF= 28 Eeigen=-4352.9826377670870 (Hartree) NormRD= 0.0000000000346 SCF= 29 Eeigen=-4352.9826377593490 (Hartree) NormRD= 0.0000000000346 SCF= 30 Eeigen=-4352.9826377516247 (Hartree) NormRD= 0.0000000000345 SCF= 31 Eeigen=-4352.9826377438867 (Hartree) NormRD= 0.0000000000344 SCF= 32 Eeigen=-4352.9826377361633 (Hartree) NormRD= 0.0000000000344 SCF= 33 Eeigen=-4352.9826377284680 (Hartree) NormRD= 0.0000000000343 SCF= 34 Eeigen=-4352.9826377207473 (Hartree) NormRD= 0.0000000000342 SCF= 35 Eeigen=-4352.9826377130585 (Hartree) NormRD= 0.0000000000341 SCF= 36 Eeigen=-4352.9826377053696 (Hartree) NormRD= 0.0000000000341 SCF= 37 Eeigen=-4352.9826376976798 (Hartree) NormRD= 0.0000000000340 SCF= 38 Eeigen=-4352.9826376899955 (Hartree) NormRD= 0.0000000000339 SCF= 39 Eeigen=-4352.9826376823148 (Hartree) NormRD= 0.0000000000339 SCF= 40 Eeigen=-4352.9826376746551 (Hartree) NormRD= 0.0000000000338 SCF= 41 Eeigen=-4352.9826376670017 (Hartree) NormRD= 0.0000000000337 SCF= 42 Eeigen=-4352.9826376593564 (Hartree) NormRD= 0.0000000000337 SCF= 43 Eeigen=-4352.9826376517231 (Hartree) NormRD= 0.0000000000336 SCF= 44 Eeigen=-4352.9826376440860 (Hartree) NormRD= 0.0000000000335 SCF= 45 Eeigen=-4352.9826376364799 (Hartree) NormRD= 0.0000000000335 SCF= 46 Eeigen=-4352.9826376288574 (Hartree) NormRD= 0.0000000000334 SCF= 47 Eeigen=-4352.9826376212595 (Hartree) NormRD= 0.0000000000333 SCF= 48 Eeigen=-4352.9826376136562 (Hartree) NormRD= 0.0000000000333 SCF= 49 Eeigen=-4352.9826376060691 (Hartree) NormRD= 0.0000000000332 SCF= 50 Eeigen=-4352.9826375985067 (Hartree) NormRD= 0.0000000000331 SCF= 51 Eeigen=-4352.9826375909161 (Hartree) NormRD= 0.0000000000331 SCF= 52 Eeigen=-4352.9826375833609 (Hartree) NormRD= 0.0000000000330 SCF= 53 Eeigen=-4352.9826375757921 (Hartree) NormRD= 0.0000000000329 SCF= 54 Eeigen=-4352.9826375682451 (Hartree) NormRD= 0.0000000000329 SCF= 55 Eeigen=-4352.9826375606981 (Hartree) NormRD= 0.0000000000328 SCF= 56 Eeigen=-4352.9826375531529 (Hartree) NormRD= 0.0000000000327 SCF= 57 Eeigen=-4352.9826375456323 (Hartree) NormRD= 0.0000000000327 SCF= 58 Eeigen=-4352.9826375381108 (Hartree) NormRD= 0.0000000000326 SCF= 59 Eeigen=-4352.9826375305893 (Hartree) NormRD= 0.0000000000325 SCF= 60 Eeigen=-4352.9826375230914 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1210.6705528402322 n= 2 l= 0 -187.0519651568579 n= 2 l= 1 -167.9521387069608 n= 3 l= 0 -37.7552227355580 n= 3 l= 1 -31.5578174408885 n= 3 l= 2 -22.2541783450365 n= 4 l= 0 -6.6291930061298 n= 4 l= 1 -4.6856465104207 n= 4 l= 2 -1.8473855560872 n= 5 l= 0 -0.6389512878582 n= 5 l= 1 -0.2603225017925 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4352.9826375230914 Ekin = 7501.6671395387993 EHart = 2816.0409864375797 Exc = -180.3791090684980 Eec = -17252.3702454911254 Etot = Ekin + EHart + Exc + Eec Etot = -7115.0412285832444 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.63895492941469 l mu 0 1 -0.22512644562743 l mu 0 2 -0.00495613829086 l mu 0 3 0.27941900064317 l mu 0 4 0.67628776798172 l mu 0 5 1.17216815225042 l mu 0 6 1.75720609286182 l mu 0 7 2.42169689268778 l mu 0 8 3.15664458292331 l mu 0 9 3.95833747001361 l mu 0 10 4.83215080902313 l mu 0 11 5.78783833350130 l mu 0 12 6.83089826328828 l mu 0 13 7.96112217612170 l mu 0 14 9.17660282919828 l mu 1 0 -0.26032185216975 l mu 1 1 -0.13820546778757 l mu 1 2 0.06961612561457 l mu 1 3 0.37535107253067 l mu 1 4 0.78782610091337 l mu 1 5 1.29563487175803 l mu 1 6 1.88934964156620 l mu 1 7 2.56142096016239 l mu 1 8 3.30845187159529 l mu 1 9 4.13386133393672 l mu 1 10 5.04518425522665 l mu 1 11 6.04751354820453 l mu 1 12 7.14066101308265 l mu 1 13 8.32112111609632 l mu 1 14 9.58511821508964 l mu 2 0 -0.20310016079924 l mu 2 1 -0.00806861500618 l mu 2 2 0.22990554957600 l mu 2 3 0.57381985381530 l mu 2 4 1.01161546661986 l mu 2 5 1.53416729512250 l mu 2 6 2.13347618619747 l mu 2 7 2.81014940003074 l mu 2 8 3.57403556908491 l mu 2 9 4.43354636844634 l mu 2 10 5.38879484029111 l mu 2 11 6.43443102731272 l mu 2 12 7.56470269904052 l mu 2 13 8.77682366667290 l mu 2 14 10.07172618013257 l mu 3 0 -0.22443174221155 l mu 3 1 0.00902214537886 l mu 3 2 0.20149036216686 l mu 3 3 0.49205527211269 l mu 3 4 0.88477933210967 l mu 3 5 1.37979595558041 l mu 3 6 1.97462121530630 l mu 3 7 2.66660758488041 l mu 3 8 3.45183009951252 l mu 3 9 4.32550368616884 l mu 3 10 5.28335631283683 l mu 3 11 6.32353009782457 l mu 3 12 7.44770269190717 l mu 3 13 8.65978141623049 l mu 3 14 9.96285779740026 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15