***************************************************** ***************************************************** 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 # # Ni_opt.dat, Ni8a_1.pao # # # Nifcc_opt.dat, Ni8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ni8.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ni8.0Hp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 28 max.occupied.N 4 total.electron 28.0 valence.electron 18.0 # # 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 10000 # 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 7 Blochl.projector.num 4 # 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 2.30 # 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 0.08 # 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 8.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-894.7222336246761 (Hartree) NormRD= 8.2338252978147 SCF= 2 Eeigen=-894.7116033304646 (Hartree) NormRD= 8.5736931908464 SCF= 3 Eeigen=-894.7042790354352 (Hartree) NormRD= 8.5648986399377 SCF= 4 Eeigen=-883.5813052996147 (Hartree) NormRD= 0.4922846196038 SCF= 5 Eeigen=-898.5693731822946 (Hartree) NormRD= 0.5929483679844 SCF= 6 Eeigen=-887.7186467523824 (Hartree) NormRD= 0.0120418675414 SCF= 7 Eeigen=-888.4323343227718 (Hartree) NormRD= 0.0029056620866 SCF= 8 Eeigen=-888.1708815585567 (Hartree) NormRD= 0.0008242299200 SCF= 9 Eeigen=-888.3430533526573 (Hartree) NormRD= 0.0001447190665 SCF= 10 Eeigen=-888.0647543444172 (Hartree) NormRD= 0.0002021180488 SCF= 11 Eeigen=-888.2541174283306 (Hartree) NormRD= 0.0000032648382 SCF= 12 Eeigen=-888.2346558371594 (Hartree) NormRD= 0.0000005114753 SCF= 13 Eeigen=-888.2374962452150 (Hartree) NormRD= 0.0000001757962 SCF= 14 Eeigen=-888.2362562253072 (Hartree) NormRD= 0.0000000281237 SCF= 15 Eeigen=-888.2379524127533 (Hartree) NormRD= 0.0000000080777 SCF= 16 Eeigen=-888.2354513227003 (Hartree) NormRD= 0.0000000166618 SCF= 17 Eeigen=-888.2367989962781 (Hartree) NormRD= 0.0000000003591 SCF= 18 Eeigen=-888.2369922835383 (Hartree) NormRD= 0.0000000000247 SCF= 19 Eeigen=-888.2370009403921 (Hartree) NormRD= 0.0000000000186 SCF= 20 Eeigen=-888.2370010882631 (Hartree) NormRD= 0.0000000000184 SCF= 21 Eeigen=-888.2370011503398 (Hartree) NormRD= 0.0000000000184 SCF= 22 Eeigen=-888.2370012122306 (Hartree) NormRD= 0.0000000000184 SCF= 23 Eeigen=-888.2370012739096 (Hartree) NormRD= 0.0000000000183 SCF= 24 Eeigen=-888.2370013354036 (Hartree) NormRD= 0.0000000000183 SCF= 25 Eeigen=-888.2370013967060 (Hartree) NormRD= 0.0000000000182 SCF= 26 Eeigen=-888.2370014578045 (Hartree) NormRD= 0.0000000000182 SCF= 27 Eeigen=-888.2370015187196 (Hartree) NormRD= 0.0000000000181 SCF= 28 Eeigen=-888.2370015794353 (Hartree) NormRD= 0.0000000000181 SCF= 29 Eeigen=-888.2370016399541 (Hartree) NormRD= 0.0000000000180 SCF= 30 Eeigen=-888.2370017002862 (Hartree) NormRD= 0.0000000000180 SCF= 31 Eeigen=-888.2370017604255 (Hartree) NormRD= 0.0000000000179 SCF= 32 Eeigen=-888.2370018203698 (Hartree) NormRD= 0.0000000000179 SCF= 33 Eeigen=-888.2370018801269 (Hartree) NormRD= 0.0000000000179 SCF= 34 Eeigen=-888.2370019396918 (Hartree) NormRD= 0.0000000000178 SCF= 35 Eeigen=-888.2370019990703 (Hartree) NormRD= 0.0000000000178 SCF= 36 Eeigen=-888.2370020582656 (Hartree) NormRD= 0.0000000000177 SCF= 37 Eeigen=-888.2370021172667 (Hartree) NormRD= 0.0000000000177 SCF= 38 Eeigen=-888.2370021760789 (Hartree) NormRD= 0.0000000000176 SCF= 39 Eeigen=-888.2370022347144 (Hartree) NormRD= 0.0000000000176 SCF= 40 Eeigen=-888.2370022931631 (Hartree) NormRD= 0.0000000000175 SCF= 41 Eeigen=-888.2370023514137 (Hartree) NormRD= 0.0000000000175 SCF= 42 Eeigen=-888.2370024094920 (Hartree) NormRD= 0.0000000000175 SCF= 43 Eeigen=-888.2370024673759 (Hartree) NormRD= 0.0000000000174 SCF= 44 Eeigen=-888.2370025250847 (Hartree) NormRD= 0.0000000000174 SCF= 45 Eeigen=-888.2370025826099 (Hartree) NormRD= 0.0000000000173 SCF= 46 Eeigen=-888.2370026399498 (Hartree) NormRD= 0.0000000000173 SCF= 47 Eeigen=-888.2370026971084 (Hartree) NormRD= 0.0000000000172 SCF= 48 Eeigen=-888.2370027540848 (Hartree) NormRD= 0.0000000000172 SCF= 49 Eeigen=-888.2370028108799 (Hartree) NormRD= 0.0000000000172 SCF= 50 Eeigen=-888.2370028675009 (Hartree) NormRD= 0.0000000000171 SCF= 51 Eeigen=-888.2370029239385 (Hartree) NormRD= 0.0000000000171 SCF= 52 Eeigen=-888.2370029801978 (Hartree) NormRD= 0.0000000000170 SCF= 53 Eeigen=-888.2370030362764 (Hartree) NormRD= 0.0000000000170 SCF= 54 Eeigen=-888.2370030921862 (Hartree) NormRD= 0.0000000000169 SCF= 55 Eeigen=-888.2370031479173 (Hartree) NormRD= 0.0000000000169 SCF= 56 Eeigen=-888.2370032034728 (Hartree) NormRD= 0.0000000000169 SCF= 57 Eeigen=-888.2370032588511 (Hartree) NormRD= 0.0000000000168 SCF= 58 Eeigen=-888.2370033140566 (Hartree) NormRD= 0.0000000000168 SCF= 59 Eeigen=-888.2370033690894 (Hartree) NormRD= 0.0000000000167 SCF= 60 Eeigen=-888.2370034239440 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -301.5781951538529 n= 2 l= 0 -36.0534964877830 n= 2 l= 1 -31.0260967732093 n= 3 l= 0 -4.0727788091636 n= 3 l= 1 -2.6170415440686 n= 3 l= 2 -0.3206035562374 n= 4 l= 0 -0.2022020843895 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -888.2370034239440 Ekin = 1542.5961691927073 EHart = 650.7722419336413 Exc = -63.2974374884566 Eec = -3650.3949453822233 Etot = Ekin + EHart + Exc + Eec Etot = -1520.3239717443314 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -4.07278145700903 l mu 0 1 -0.22450808150351 l mu 0 2 0.13013729508765 l mu 0 3 0.58071931613062 l mu 0 4 1.22983405846365 l mu 0 5 2.06246718180122 l mu 0 6 3.06792390066081 l mu 0 7 4.23918926481972 l mu 0 8 5.57260360161277 l mu 0 9 7.06815477343523 l mu 0 10 8.72822384563080 l mu 0 11 10.55541701454682 l mu 0 12 12.55087472213101 l mu 0 13 14.71377999052132 l mu 0 14 17.04184220109359 l mu 1 0 -2.61704742027517 l mu 1 1 -0.02840693216368 l mu 1 2 0.26065014007860 l mu 1 3 0.75029483933493 l mu 1 4 1.43282483879756 l mu 1 5 2.30222717215980 l mu 1 6 3.35158964295684 l mu 1 7 4.57608795378462 l mu 1 8 5.97196154198934 l mu 1 9 7.53637569154866 l mu 1 10 9.26736016731378 l mu 1 11 11.16365690963419 l mu 1 12 13.22455183303317 l mu 1 13 15.44969504178833 l mu 1 14 17.83890699792910 l mu 2 0 -0.32060490228993 l mu 2 1 0.15944142765909 l mu 2 2 0.51420333603787 l mu 2 3 1.06743935324424 l mu 2 4 1.81073451488055 l mu 2 5 2.74328747333146 l mu 2 6 3.86214324554696 l mu 2 7 5.16120024376245 l mu 2 8 6.63189461768258 l mu 2 9 8.26502191949490 l mu 2 10 10.05434412890439 l mu 2 11 12.00012412979437 l mu 2 12 14.10870184904993 l mu 2 13 16.38708046896225 l mu 2 14 18.83764653836142 l mu 3 0 0.30100335558199 l mu 3 1 0.71342979675407 l mu 3 2 1.27827527601724 l mu 3 3 1.99260127875913 l mu 3 4 2.85679668233361 l mu 3 5 3.87920364747710 l mu 3 6 5.06960449719540 l mu 3 7 6.43491092089295 l mu 3 8 7.97751010059309 l mu 3 9 9.69600629810328 l mu 3 10 11.58669902995305 l mu 3 11 13.64531282782119 l mu 3 12 15.86859766031436 l mu 3 13 18.25517214421131 l mu 3 14 20.80516942926710 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15