***************************************************** ***************************************************** 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 3 # # F_opt.dat, F7a_1.pao # # # NaF_opt.dat, F7b_2.pao # # # F2_opt.dat, F7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name F7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile F7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 9 max.occupied.N 2 total.electron 9.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 0.1 # default=1.0 pcc.ratio.origin 9.0 # 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 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 60.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-52.5638510054349 (Hartree) NormRD= 0.0046740687710 SCF= 2 Eeigen=-53.0575579344801 (Hartree) NormRD= 0.0175783236353 SCF= 3 Eeigen=-53.0574660405090 (Hartree) NormRD= 0.0175462710870 SCF= 4 Eeigen=-52.9850349135747 (Hartree) NormRD= 0.0031671200074 SCF= 5 Eeigen=-52.9841074583018 (Hartree) NormRD= 0.0002935186956 SCF= 6 Eeigen=-52.9703791351144 (Hartree) NormRD= 0.0000154714448 SCF= 7 Eeigen=-52.9758768048366 (Hartree) NormRD= 0.0000010460912 SCF= 8 Eeigen=-52.9701487660878 (Hartree) NormRD= 0.0000002957570 SCF= 9 Eeigen=-52.9748699333972 (Hartree) NormRD= 0.0000002177832 SCF= 10 Eeigen=-52.9707802569985 (Hartree) NormRD= 0.0000001589490 SCF= 11 Eeigen=-52.9742927416250 (Hartree) NormRD= 0.0000001177911 SCF= 12 Eeigen=-52.9712717305211 (Hartree) NormRD= 0.0000000870544 SCF= 13 Eeigen=-52.9738693910808 (Hartree) NormRD= 0.0000000643785 SCF= 14 Eeigen=-52.9716355992878 (Hartree) NormRD= 0.0000000476024 SCF= 15 Eeigen=-52.9735564104890 (Hartree) NormRD= 0.0000000351992 SCF= 16 Eeigen=-52.9719046693249 (Hartree) NormRD= 0.0000000260275 SCF= 17 Eeigen=-52.9733249884902 (Hartree) NormRD= 0.0000000192457 SCF= 18 Eeigen=-52.9721036346974 (Hartree) NormRD= 0.0000000142309 SCF= 19 Eeigen=-52.9731538710056 (Hartree) NormRD= 0.0000000105229 SCF= 20 Eeigen=-52.9722507598977 (Hartree) NormRD= 0.0000000077810 SCF= 21 Eeigen=-52.9730273429889 (Hartree) NormRD= 0.0000000057535 SCF= 22 Eeigen=-52.9723595512426 (Hartree) NormRD= 0.0000000042544 SCF= 23 Eeigen=-52.9729337849581 (Hartree) NormRD= 0.0000000031458 SCF= 24 Eeigen=-52.9724399963976 (Hartree) NormRD= 0.0000000023261 SCF= 25 Eeigen=-52.9728646055238 (Hartree) NormRD= 0.0000000017200 SCF= 26 Eeigen=-52.9724994809119 (Hartree) NormRD= 0.0000000012718 SCF= 27 Eeigen=-52.9728134521715 (Hartree) NormRD= 0.0000000009405 SCF= 28 Eeigen=-52.9725434661662 (Hartree) NormRD= 0.0000000006954 SCF= 29 Eeigen=-52.9727618026770 (Hartree) NormRD= 0.0000000003903 SCF= 30 Eeigen=-52.9726480576935 (Hartree) NormRD= 0.0000000000183 SCF= 31 Eeigen=-52.9726576622767 (Hartree) NormRD= 0.0000000000050 SCF= 32 Eeigen=-52.9726577544492 (Hartree) NormRD= 0.0000000000050 SCF= 33 Eeigen=-52.9726577789424 (Hartree) NormRD= 0.0000000000049 SCF= 34 Eeigen=-52.9726578033795 (Hartree) NormRD= 0.0000000000049 SCF= 35 Eeigen=-52.9726578277594 (Hartree) NormRD= 0.0000000000049 SCF= 36 Eeigen=-52.9726578520830 (Hartree) NormRD= 0.0000000000049 SCF= 37 Eeigen=-52.9726578763490 (Hartree) NormRD= 0.0000000000048 SCF= 38 Eeigen=-52.9726579005588 (Hartree) NormRD= 0.0000000000048 SCF= 39 Eeigen=-52.9726579247125 (Hartree) NormRD= 0.0000000000048 SCF= 40 Eeigen=-52.9726579488108 (Hartree) NormRD= 0.0000000000048 SCF= 41 Eeigen=-52.9726579728521 (Hartree) NormRD= 0.0000000000048 SCF= 42 Eeigen=-52.9726579968378 (Hartree) NormRD= 0.0000000000047 SCF= 43 Eeigen=-52.9726580207681 (Hartree) NormRD= 0.0000000000047 SCF= 44 Eeigen=-52.9726580446428 (Hartree) NormRD= 0.0000000000047 SCF= 45 Eeigen=-52.9726580684617 (Hartree) NormRD= 0.0000000000047 SCF= 46 Eeigen=-52.9726580922254 (Hartree) NormRD= 0.0000000000046 SCF= 47 Eeigen=-52.9726581159342 (Hartree) NormRD= 0.0000000000046 SCF= 48 Eeigen=-52.9726581395878 (Hartree) NormRD= 0.0000000000046 SCF= 49 Eeigen=-52.9726581631861 (Hartree) NormRD= 0.0000000000046 SCF= 50 Eeigen=-52.9726581867291 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -24.3687758652392 n= 2 l= 0 -1.0978458027590 n= 2 l= 1 -0.4078829701465 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -52.9726581867291 Ekin = 99.6285751701694 EHart = 49.6724417005991 Exc = -10.2072799931225 Eec = -238.8307372343383 Etot = Ekin + EHart + Exc + Eec Etot = -99.7370003566923 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.09785159946267 l mu 0 1 0.05909492449065 l mu 0 2 0.49699985587232 l mu 0 3 1.19499025807619 l mu 0 4 2.13183688896697 l mu 0 5 3.29043255824070 l mu 0 6 4.65912345833235 l mu 0 7 6.23263372545640 l mu 0 8 8.01234848024545 l mu 0 9 10.00377508501670 l mu 0 10 12.21177936943682 l mu 0 11 14.63744851920272 l mu 0 12 17.27837867315922 l mu 0 13 20.13101097620707 l mu 0 14 23.19297615723626 l mu 1 0 -0.40789004403276 l mu 1 1 0.16001551513688 l mu 1 2 0.62466035809291 l mu 1 3 1.33315379968458 l mu 1 4 2.27605508481808 l mu 1 5 3.45142344739041 l mu 1 6 4.85753979645335 l mu 1 7 6.49270598616396 l mu 1 8 8.35424834321598 l mu 1 9 10.43832021941487 l mu 1 10 12.74033799282785 l mu 1 11 15.25586032125457 l mu 1 12 17.98168894836684 l mu 1 13 20.91673894221002 l mu 1 14 24.06211032501342 l mu 2 0 0.27310175392926 l mu 2 1 0.72631856013505 l mu 2 2 1.37355599127785 l mu 2 3 2.22490407792293 l mu 2 4 3.28999310084041 l mu 2 5 4.57270238238058 l mu 2 6 6.07614825093132 l mu 2 7 7.80241028259818 l mu 2 8 9.75239926875349 l mu 2 9 11.92581737857464 l mu 2 10 14.32118835572401 l mu 2 11 16.93613021504523 l mu 2 12 19.76789389310175 l mu 2 13 22.81402692629532 l mu 2 14 26.07291975065502 l mu 3 0 0.46330192227190 l mu 3 1 1.07449462828613 l mu 3 2 1.94013392750690 l mu 3 3 3.05880844130697 l mu 3 4 4.38015894015432 l mu 3 5 5.81199029855434 l mu 3 6 7.36619120416471 l mu 3 7 9.16961586729206 l mu 3 8 11.21771439523474 l mu 3 9 13.46443909102568 l mu 3 10 15.93204983458849 l mu 3 11 18.63740358478408 l mu 3 12 21.55927465506099 l mu 3 13 24.68991416947861 l mu 3 14 28.03947101754138 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15