***************************************************** ***************************************************** 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 # # Cl_opt.dat, Cl7a_1.pao # # # NaCl_opt.dat, Cl7b_2.pao # # # Cl2_opt.dat, Cl7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cl7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cl7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 17 max.occupied.N 3 total.electron 17.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.1 # 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 0.800 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # 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 60 # 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 0.08 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 45.000 # default=20.000 (Hartree) num.of.partition 1400 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-265.7929267110860 (Hartree) NormRD= 0.2529727933515 SCF= 2 Eeigen=-266.3635405641260 (Hartree) NormRD= 0.3312005753562 SCF= 3 Eeigen=-266.3632351209077 (Hartree) NormRD= 0.3307712343042 SCF= 4 Eeigen=-266.0161694366345 (Hartree) NormRD= 0.0132576698878 SCF= 5 Eeigen=-266.0035986185142 (Hartree) NormRD= 0.0009854243792 SCF= 6 Eeigen=-265.9443613849309 (Hartree) NormRD= 0.0000329903316 SCF= 7 Eeigen=-265.9712713240166 (Hartree) NormRD= 0.0000019108885 SCF= 8 Eeigen=-265.9565960690731 (Hartree) NormRD= 0.0000001802538 SCF= 9 Eeigen=-265.9641326278472 (Hartree) NormRD= 0.0000000458547 SCF= 10 Eeigen=-265.9601790521843 (Hartree) NormRD= 0.0000000115123 SCF= 11 Eeigen=-265.9622377687319 (Hartree) NormRD= 0.0000000031816 SCF= 12 Eeigen=-265.9611629595435 (Hartree) NormRD= 0.0000000008596 SCF= 13 Eeigen=-265.9617235810407 (Hartree) NormRD= 0.0000000002346 SCF= 14 Eeigen=-265.9614721400136 (Hartree) NormRD= 0.0000000000222 SCF= 15 Eeigen=-265.9614903064838 (Hartree) NormRD= 0.0000000000107 SCF= 16 Eeigen=-265.9614905865928 (Hartree) NormRD= 0.0000000000105 SCF= 17 Eeigen=-265.9614906641369 (Hartree) NormRD= 0.0000000000105 SCF= 18 Eeigen=-265.9614907415332 (Hartree) NormRD= 0.0000000000105 SCF= 19 Eeigen=-265.9614908187826 (Hartree) NormRD= 0.0000000000104 SCF= 20 Eeigen=-265.9614908958833 (Hartree) NormRD= 0.0000000000104 SCF= 21 Eeigen=-265.9614909728388 (Hartree) NormRD= 0.0000000000103 SCF= 22 Eeigen=-265.9614910496474 (Hartree) NormRD= 0.0000000000103 SCF= 23 Eeigen=-265.9614911263109 (Hartree) NormRD= 0.0000000000103 SCF= 24 Eeigen=-265.9614912028276 (Hartree) NormRD= 0.0000000000102 SCF= 25 Eeigen=-265.9614912792006 (Hartree) NormRD= 0.0000000000102 SCF= 26 Eeigen=-265.9614913554273 (Hartree) NormRD= 0.0000000000101 SCF= 27 Eeigen=-265.9614914315080 (Hartree) NormRD= 0.0000000000101 SCF= 28 Eeigen=-265.9614915074442 (Hartree) NormRD= 0.0000000000101 SCF= 29 Eeigen=-265.9614915832362 (Hartree) NormRD= 0.0000000000100 SCF= 30 Eeigen=-265.9614916588850 (Hartree) NormRD= 0.0000000000100 SCF= 31 Eeigen=-265.9614917343891 (Hartree) NormRD= 0.0000000000099 SCF= 32 Eeigen=-265.9614918097475 (Hartree) NormRD= 0.0000000000099 SCF= 33 Eeigen=-265.9614918849650 (Hartree) NormRD= 0.0000000000099 SCF= 34 Eeigen=-265.9614919600381 (Hartree) NormRD= 0.0000000000098 SCF= 35 Eeigen=-265.9614920349689 (Hartree) NormRD= 0.0000000000098 SCF= 36 Eeigen=-265.9614921097585 (Hartree) NormRD= 0.0000000000098 SCF= 37 Eeigen=-265.9614921844039 (Hartree) NormRD= 0.0000000000097 SCF= 38 Eeigen=-265.9614922589087 (Hartree) NormRD= 0.0000000000097 SCF= 39 Eeigen=-265.9614923332711 (Hartree) NormRD= 0.0000000000097 SCF= 40 Eeigen=-265.9614924074929 (Hartree) NormRD= 0.0000000000096 SCF= 41 Eeigen=-265.9614924815732 (Hartree) NormRD= 0.0000000000096 SCF= 42 Eeigen=-265.9614925555123 (Hartree) NormRD= 0.0000000000095 SCF= 43 Eeigen=-265.9614926293107 (Hartree) NormRD= 0.0000000000095 SCF= 44 Eeigen=-265.9614927029672 (Hartree) NormRD= 0.0000000000095 SCF= 45 Eeigen=-265.9614927764825 (Hartree) NormRD= 0.0000000000094 SCF= 46 Eeigen=-265.9614928498623 (Hartree) NormRD= 0.0000000000094 SCF= 47 Eeigen=-265.9614929231002 (Hartree) NormRD= 0.0000000000094 SCF= 48 Eeigen=-265.9614929961996 (Hartree) NormRD= 0.0000000000093 SCF= 49 Eeigen=-265.9614930691596 (Hartree) NormRD= 0.0000000000093 SCF= 50 Eeigen=-265.9614931419812 (Hartree) NormRD= 0.0000000000093 SCF= 51 Eeigen=-265.9614932146649 (Hartree) NormRD= 0.0000000000092 SCF= 52 Eeigen=-265.9614932872101 (Hartree) NormRD= 0.0000000000092 SCF= 53 Eeigen=-265.9614933596173 (Hartree) NormRD= 0.0000000000091 SCF= 54 Eeigen=-265.9614934318860 (Hartree) NormRD= 0.0000000000091 SCF= 55 Eeigen=-265.9614935040173 (Hartree) NormRD= 0.0000000000091 SCF= 56 Eeigen=-265.9614935760113 (Hartree) NormRD= 0.0000000000090 SCF= 57 Eeigen=-265.9614936478686 (Hartree) NormRD= 0.0000000000090 SCF= 58 Eeigen=-265.9614937195876 (Hartree) NormRD= 0.0000000000090 SCF= 59 Eeigen=-265.9614937911721 (Hartree) NormRD= 0.0000000000089 SCF= 60 Eeigen=-265.9614938626196 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -101.0521951199150 n= 2 l= 0 -9.2782316044349 n= 2 l= 1 -7.0372569673448 n= 3 l= 0 -0.7568483210648 n= 3 l= 1 -0.3126803935442 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -265.9614938626196 Ekin = 463.4980987302121 EHart = 203.5774041957743 Exc = -28.0528184254428 Eec = -1100.4116159852010 Etot = Ekin + EHart + Exc + Eec Etot = -461.3889314846574 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.75685649835850 l mu 0 1 0.07568335419167 l mu 0 2 0.58728251435642 l mu 0 3 1.37468789203816 l mu 0 4 2.40622456561006 l mu 0 5 3.65563242631689 l mu 0 6 5.09891859948828 l mu 0 7 6.71656261477934 l mu 0 8 8.50655892632693 l mu 0 9 10.48850750579280 l mu 0 10 12.68472358845692 l mu 0 11 15.10287562618127 l mu 0 12 17.73904312011347 l mu 0 13 20.58771418916588 l mu 0 14 23.64678094874494 l mu 1 0 -0.31268018136134 l mu 1 1 0.18490799858140 l mu 1 2 0.73322409673004 l mu 1 3 1.53492455613681 l mu 1 4 2.57209276284032 l mu 1 5 3.82877885283230 l mu 1 6 5.29584600227071 l mu 1 7 6.97090813107634 l mu 1 8 8.85721209352709 l mu 1 9 10.95911790423357 l mu 1 10 13.27790617687238 l mu 1 11 15.81136348757083 l mu 1 12 18.55623498856214 l mu 1 13 21.51076886024844 l mu 1 14 24.67543039620715 l mu 2 0 0.16949466819038 l mu 2 1 0.46469862731164 l mu 2 2 1.01149188642177 l mu 2 3 1.79553846353649 l mu 2 4 2.81058615800454 l mu 2 5 4.05553743581798 l mu 2 6 5.53200442365591 l mu 2 7 7.24090524545230 l mu 2 8 9.18067196338596 l mu 2 9 11.34744851526930 l mu 2 10 13.73610544618073 l mu 2 11 16.34169495993405 l mu 2 12 19.16089282149513 l mu 2 13 22.19274766379134 l mu 2 14 25.43820675467026 l mu 3 0 0.41548612128946 l mu 3 1 0.95461173642120 l mu 3 2 1.67879478388908 l mu 3 3 2.61457680982516 l mu 3 4 3.77289183067955 l mu 3 5 5.16163197799458 l mu 3 6 6.78314564971120 l mu 3 7 8.63473150778838 l mu 3 8 10.71055610504507 l mu 3 9 13.00490929321855 l mu 3 10 15.51485870402916 l mu 3 11 18.24004444991094 l mu 3 12 21.18042441875304 l mu 3 13 24.33502094412648 l mu 3 14 27.70269969162448 l mu 4 0 0.62802922689382 l mu 4 1 1.31253124525937 l mu 4 2 2.18359556255334 l mu 4 3 3.25615373378881 l mu 4 4 4.54314041364686 l mu 4 5 6.05812143117162 l mu 4 6 7.80618785827823 l mu 4 7 9.78036622998883 l mu 4 8 11.96973633499811 l mu 4 9 14.37000151797397 l mu 4 10 16.98517065332079 l mu 4 11 19.81872574436347 l mu 4 12 22.86772551789204 l mu 4 13 26.12762543550939 l mu 4 14 29.59845301239885 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15