***************************************************** ***************************************************** 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 # # N_opt.dat, N6.0opt1.pao # # # N2_opt.dat, N6.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name N6.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile N6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 7 max.occupied.N 2 total.electron 7.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # 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 3 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.95 # default=smallest_cutoff_vps local.origin.ratio 3.80 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.14 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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 80.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-30.0308990361453 (Hartree) NormRD= 0.0018067250895 SCF= 2 Eeigen=-30.4458512546512 (Hartree) NormRD= 0.0097971684828 SCF= 3 Eeigen=-30.4456985719387 (Hartree) NormRD= 0.0097790945508 SCF= 4 Eeigen=-30.3688564291641 (Hartree) NormRD= 0.0016820945692 SCF= 5 Eeigen=-30.3568785610610 (Hartree) NormRD= 0.0001587913692 SCF= 6 Eeigen=-30.3504688900257 (Hartree) NormRD= 0.0000086911389 SCF= 7 Eeigen=-30.3495743431996 (Hartree) NormRD= 0.0000003396471 SCF= 8 Eeigen=-30.3490410451068 (Hartree) NormRD= 0.0000000090609 SCF= 9 Eeigen=-30.3491299501664 (Hartree) NormRD= 0.0000000004153 SCF= 10 Eeigen=-30.3490426286679 (Hartree) NormRD= 0.0000000000366 SCF= 11 Eeigen=-30.3490605716541 (Hartree) NormRD= 0.0000000000065 SCF= 12 Eeigen=-30.3490607938762 (Hartree) NormRD= 0.0000000000063 SCF= 13 Eeigen=-30.3490608116876 (Hartree) NormRD= 0.0000000000063 SCF= 14 Eeigen=-30.3490608294628 (Hartree) NormRD= 0.0000000000063 SCF= 15 Eeigen=-30.3490608472020 (Hartree) NormRD= 0.0000000000062 SCF= 16 Eeigen=-30.3490608649057 (Hartree) NormRD= 0.0000000000062 SCF= 17 Eeigen=-30.3490608825733 (Hartree) NormRD= 0.0000000000062 SCF= 18 Eeigen=-30.3490609002055 (Hartree) NormRD= 0.0000000000062 SCF= 19 Eeigen=-30.3490609178013 (Hartree) NormRD= 0.0000000000062 SCF= 20 Eeigen=-30.3490609353619 (Hartree) NormRD= 0.0000000000061 SCF= 21 Eeigen=-30.3490609528871 (Hartree) NormRD= 0.0000000000061 SCF= 22 Eeigen=-30.3490609703765 (Hartree) NormRD= 0.0000000000061 SCF= 23 Eeigen=-30.3490609878309 (Hartree) NormRD= 0.0000000000061 SCF= 24 Eeigen=-30.3490610052495 (Hartree) NormRD= 0.0000000000061 SCF= 25 Eeigen=-30.3490610226333 (Hartree) NormRD= 0.0000000000061 SCF= 26 Eeigen=-30.3490610399815 (Hartree) NormRD= 0.0000000000060 SCF= 27 Eeigen=-30.3490610572946 (Hartree) NormRD= 0.0000000000060 SCF= 28 Eeigen=-30.3490610745723 (Hartree) NormRD= 0.0000000000060 SCF= 29 Eeigen=-30.3490610918157 (Hartree) NormRD= 0.0000000000060 SCF= 30 Eeigen=-30.3490611090236 (Hartree) NormRD= 0.0000000000060 SCF= 31 Eeigen=-30.3490611261969 (Hartree) NormRD= 0.0000000000059 SCF= 32 Eeigen=-30.3490611433355 (Hartree) NormRD= 0.0000000000059 SCF= 33 Eeigen=-30.3490611604390 (Hartree) NormRD= 0.0000000000059 SCF= 34 Eeigen=-30.3490611775082 (Hartree) NormRD= 0.0000000000059 SCF= 35 Eeigen=-30.3490611945427 (Hartree) NormRD= 0.0000000000059 SCF= 36 Eeigen=-30.3490612115427 (Hartree) NormRD= 0.0000000000059 SCF= 37 Eeigen=-30.3490612285086 (Hartree) NormRD= 0.0000000000058 SCF= 38 Eeigen=-30.3490612454401 (Hartree) NormRD= 0.0000000000058 SCF= 39 Eeigen=-30.3490612623372 (Hartree) NormRD= 0.0000000000058 SCF= 40 Eeigen=-30.3490612791998 (Hartree) NormRD= 0.0000000000058 SCF= 41 Eeigen=-30.3490612960283 (Hartree) NormRD= 0.0000000000058 SCF= 42 Eeigen=-30.3490613128227 (Hartree) NormRD= 0.0000000000058 SCF= 43 Eeigen=-30.3490613295830 (Hartree) NormRD= 0.0000000000057 SCF= 44 Eeigen=-30.3490613463096 (Hartree) NormRD= 0.0000000000057 SCF= 45 Eeigen=-30.3490613630025 (Hartree) NormRD= 0.0000000000057 SCF= 46 Eeigen=-30.3490613796614 (Hartree) NormRD= 0.0000000000057 SCF= 47 Eeigen=-30.3490613962865 (Hartree) NormRD= 0.0000000000057 SCF= 48 Eeigen=-30.3490614128776 (Hartree) NormRD= 0.0000000000056 SCF= 49 Eeigen=-30.3490614294355 (Hartree) NormRD= 0.0000000000056 SCF= 50 Eeigen=-30.3490614459595 (Hartree) NormRD= 0.0000000000056 SCF= 51 Eeigen=-30.3490614624506 (Hartree) NormRD= 0.0000000000056 SCF= 52 Eeigen=-30.3490614789077 (Hartree) NormRD= 0.0000000000056 SCF= 53 Eeigen=-30.3490614953314 (Hartree) NormRD= 0.0000000000056 SCF= 54 Eeigen=-30.3490615117222 (Hartree) NormRD= 0.0000000000055 SCF= 55 Eeigen=-30.3490615280795 (Hartree) NormRD= 0.0000000000055 SCF= 56 Eeigen=-30.3490615444036 (Hartree) NormRD= 0.0000000000055 SCF= 57 Eeigen=-30.3490615606946 (Hartree) NormRD= 0.0000000000055 SCF= 58 Eeigen=-30.3490615769529 (Hartree) NormRD= 0.0000000000055 SCF= 59 Eeigen=-30.3490615931779 (Hartree) NormRD= 0.0000000000055 SCF= 60 Eeigen=-30.3490616093703 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -14.1220324640256 n= 2 l= 0 -0.6746679576847 n= 2 l= 1 -0.2518869219833 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -30.3490616093703 Ekin = 54.3488699786035 EHart = 25.9448986451935 Exc = -6.5719113371774 Eec = -128.1676840703480 Etot = Ekin + EHart + Exc + Eec Etot = -54.4458267837284 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.67467418855791 l mu 0 1 0.15260256242423 l mu 0 2 0.84689474755118 l mu 0 3 1.89621731520285 l mu 0 4 3.26951396927207 l mu 0 5 4.94650473302727 l mu 0 6 6.90912187138953 l mu 0 7 9.14024690891405 l mu 0 8 11.62820060153001 l mu 0 9 14.37335383525530 l mu 0 10 17.38923971635702 l mu 0 11 20.69371622074217 l mu 0 12 24.29817384450024 l mu 0 13 28.20437119861598 l mu 0 14 32.40792806965609 l mu 1 0 -0.25188774732698 l mu 1 1 0.26575294786811 l mu 1 2 0.95566054420125 l mu 1 3 1.96586835675022 l mu 1 4 3.28861325690168 l mu 1 5 4.92019836186450 l mu 1 6 6.86016119990307 l mu 1 7 9.10837435638874 l mu 1 8 11.66382476111971 l mu 1 9 14.52417455184156 l mu 1 10 17.68585457015187 l mu 1 11 21.14460623505861 l mu 1 12 24.89632605209510 l mu 1 13 28.93797899241645 l mu 1 14 33.26823990258333 l mu 2 0 0.33884247488173 l mu 2 1 0.93073841879105 l mu 2 2 1.80904095919875 l mu 2 3 2.98908072168937 l mu 2 4 4.47151189655966 l mu 2 5 6.25522568631933 l mu 2 6 8.33833673004837 l mu 2 7 10.71944885536560 l mu 2 8 13.39788633365644 l mu 2 9 16.37356892416457 l mu 2 10 19.64675961316162 l mu 2 11 23.21775458286986 l mu 2 12 27.08660231073512 l mu 2 13 31.25292168865824 l mu 2 14 35.71585736592304 l mu 3 0 0.60355730395128 l mu 3 1 1.39954350340006 l mu 3 2 2.47070435399748 l mu 3 3 3.83129430968889 l mu 3 4 5.48591790111911 l mu 3 5 7.43768324623949 l mu 3 6 9.68842532002649 l mu 3 7 12.23867352186617 l mu 3 8 15.08790297161772 l mu 3 9 18.23477757012133 l mu 3 10 21.67746542797673 l mu 3 11 25.41403761780539 l mu 3 12 29.44287213279893 l mu 3 13 33.76295326979523 l mu 3 14 38.37396415718290 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15