***************************************************** ***************************************************** 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, Ni6a_1.pao # # # Nifcc_opt.dat, Ni6b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ni6.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ni6.0Hp # 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 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 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=-894.7398459212494 (Hartree) NormRD= 8.2583466091041 SCF= 2 Eeigen=-894.7276747764497 (Hartree) NormRD= 8.5980511278044 SCF= 3 Eeigen=-894.7212371163844 (Hartree) NormRD= 8.5887906251243 SCF= 4 Eeigen=-883.4394440326654 (Hartree) NormRD= 2.9756692485528 SCF= 5 Eeigen=-954.2089326614628 (Hartree) NormRD= 9.8759335407522 SCF= 6 Eeigen=-927.5263292878818 (Hartree) NormRD= 3.5000483305924 SCF= 7 Eeigen=-901.3004069201631 (Hartree) NormRD= 0.3548338219665 SCF= 8 Eeigen=-890.4327871343347 (Hartree) NormRD= 0.0879616475042 SCF= 9 Eeigen=-887.7023721793469 (Hartree) NormRD= 0.0361884750988 SCF= 10 Eeigen=-888.1215807337991 (Hartree) NormRD= 0.0019858358487 SCF= 11 Eeigen=-886.6117562671233 (Hartree) NormRD= 0.0049761966895 SCF= 12 Eeigen=-887.2076185345611 (Hartree) NormRD= 0.0003986362326 SCF= 13 Eeigen=-887.3844764378479 (Hartree) NormRD= 0.0000247115851 SCF= 14 Eeigen=-887.4240791129154 (Hartree) NormRD= 0.0000028816646 SCF= 15 Eeigen=-887.4297857521872 (Hartree) NormRD= 0.0000010032635 SCF= 16 Eeigen=-887.4277465437142 (Hartree) NormRD= 0.0000002763593 SCF= 17 Eeigen=-887.4251405259013 (Hartree) NormRD= 0.0000000371570 SCF= 18 Eeigen=-887.4248354113546 (Hartree) NormRD= 0.0000000033626 SCF= 19 Eeigen=-887.4237670354986 (Hartree) NormRD= 0.0000000018127 SCF= 20 Eeigen=-887.4249696228172 (Hartree) NormRD= 0.0000000042867 SCF= 21 Eeigen=-887.4243546060983 (Hartree) NormRD= 0.0000000002149 SCF= 22 Eeigen=-887.4242085037331 (Hartree) NormRD= 0.0000000000096 SCF= 23 Eeigen=-887.4242023559982 (Hartree) NormRD= 0.0000000000071 SCF= 24 Eeigen=-887.4242022603250 (Hartree) NormRD= 0.0000000000071 SCF= 25 Eeigen=-887.4242021649235 (Hartree) NormRD= 0.0000000000071 SCF= 26 Eeigen=-887.4242020698174 (Hartree) NormRD= 0.0000000000070 SCF= 27 Eeigen=-887.4242019749846 (Hartree) NormRD= 0.0000000000070 SCF= 28 Eeigen=-887.4242018804395 (Hartree) NormRD= 0.0000000000070 SCF= 29 Eeigen=-887.4242017861739 (Hartree) NormRD= 0.0000000000069 SCF= 30 Eeigen=-887.4242016921922 (Hartree) NormRD= 0.0000000000069 SCF= 31 Eeigen=-887.4242015984986 (Hartree) NormRD= 0.0000000000069 SCF= 32 Eeigen=-887.4242015050772 (Hartree) NormRD= 0.0000000000068 SCF= 33 Eeigen=-887.4242014119376 (Hartree) NormRD= 0.0000000000068 SCF= 34 Eeigen=-887.4242013190736 (Hartree) NormRD= 0.0000000000068 SCF= 35 Eeigen=-887.4242012264898 (Hartree) NormRD= 0.0000000000067 SCF= 36 Eeigen=-887.4242011341889 (Hartree) NormRD= 0.0000000000067 SCF= 37 Eeigen=-887.4242010421589 (Hartree) NormRD= 0.0000000000067 SCF= 38 Eeigen=-887.4242009503994 (Hartree) NormRD= 0.0000000000066 SCF= 39 Eeigen=-887.4242008589248 (Hartree) NormRD= 0.0000000000066 SCF= 40 Eeigen=-887.4242007677237 (Hartree) NormRD= 0.0000000000066 SCF= 41 Eeigen=-887.4242006767973 (Hartree) NormRD= 0.0000000000065 SCF= 42 Eeigen=-887.4242005861280 (Hartree) NormRD= 0.0000000000065 SCF= 43 Eeigen=-887.4242004957327 (Hartree) NormRD= 0.0000000000065 SCF= 44 Eeigen=-887.4242004056173 (Hartree) NormRD= 0.0000000000064 SCF= 45 Eeigen=-887.4242003157606 (Hartree) NormRD= 0.0000000000064 SCF= 46 Eeigen=-887.4242002261719 (Hartree) NormRD= 0.0000000000064 SCF= 47 Eeigen=-887.4242001368480 (Hartree) NormRD= 0.0000000000063 SCF= 48 Eeigen=-887.4242000477943 (Hartree) NormRD= 0.0000000000063 SCF= 49 Eeigen=-887.4241999590055 (Hartree) NormRD= 0.0000000000063 SCF= 50 Eeigen=-887.4241998704907 (Hartree) NormRD= 0.0000000000063 SCF= 51 Eeigen=-887.4241997822397 (Hartree) NormRD= 0.0000000000062 SCF= 52 Eeigen=-887.4241996942425 (Hartree) NormRD= 0.0000000000062 SCF= 53 Eeigen=-887.4241996065057 (Hartree) NormRD= 0.0000000000062 SCF= 54 Eeigen=-887.4241995190305 (Hartree) NormRD= 0.0000000000061 SCF= 55 Eeigen=-887.4241994318141 (Hartree) NormRD= 0.0000000000061 SCF= 56 Eeigen=-887.4241993448702 (Hartree) NormRD= 0.0000000000061 SCF= 57 Eeigen=-887.4241992581867 (Hartree) NormRD= 0.0000000000061 SCF= 58 Eeigen=-887.4241991717474 (Hartree) NormRD= 0.0000000000060 SCF= 59 Eeigen=-887.4241990855761 (Hartree) NormRD= 0.0000000000060 SCF= 60 Eeigen=-887.4241989996515 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -301.5498481989708 n= 2 l= 0 -36.0248097210871 n= 2 l= 1 -30.9970694660868 n= 3 l= 0 -4.0433228035784 n= 3 l= 1 -2.5875401202320 n= 3 l= 2 -0.2919967758552 n= 4 l= 0 -0.1723029138124 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -887.4241989996515 Ekin = 1542.7572874719481 EHart = 651.5742271411490 Exc = -63.3307737811189 Eec = -3651.3037064960890 Etot = Ekin + EHart + Exc + Eec Etot = -1520.3029656641108 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -4.04332542647422 l mu 0 1 -0.19638471811169 l mu 0 2 0.37837235545392 l mu 0 3 1.26038655160000 l mu 0 4 2.48795112624977 l mu 0 5 4.02309983505794 l mu 0 6 5.85079033019229 l mu 0 7 7.97161264892743 l mu 0 8 10.39465463392458 l mu 0 9 13.12543077195090 l mu 0 10 16.16089363533747 l mu 0 11 19.49244571403763 l mu 0 12 23.11186799389137 l mu 0 13 27.01595686994886 l mu 0 14 31.20716055657334 l mu 1 0 -2.58754587633787 l mu 1 1 0.02829424454025 l mu 1 2 0.59734546644192 l mu 1 3 1.54253100172690 l mu 1 4 2.84073635878657 l mu 1 5 4.46779890770216 l mu 1 6 6.41067621353926 l mu 1 7 8.66017352363679 l mu 1 8 11.21096347451939 l mu 1 9 14.06052536733660 l mu 1 10 17.20793691858729 l mu 1 11 20.65267404756936 l mu 1 12 24.39375658172646 l mu 1 13 28.42958592095695 l mu 1 14 32.75845877218695 l mu 2 0 -0.29199822310495 l mu 2 1 0.31841272919669 l mu 2 2 1.00947501731029 l mu 2 3 2.07169904326397 l mu 2 4 3.49273721591583 l mu 2 5 5.25653270483487 l mu 2 6 7.33458687439573 l mu 2 7 9.69773353271092 l mu 2 8 12.33858136363996 l mu 2 9 15.27675825180209 l mu 2 10 18.53080362901413 l mu 2 11 22.09702198731706 l mu 2 12 25.96119599029183 l mu 2 13 30.11731669242189 l mu 2 14 34.56891668092622 l mu 3 0 0.54343292665831 l mu 3 1 1.27637032124797 l mu 3 2 2.27466425252425 l mu 3 3 3.54016100527552 l mu 3 4 5.10421326929177 l mu 3 5 6.99203274919067 l mu 3 6 9.20952701781255 l mu 3 7 11.74776887992669 l mu 3 8 14.59288106546576 l mu 3 9 17.73558716413713 l mu 3 10 21.17435770014384 l mu 3 11 24.91047293382089 l mu 3 12 28.94276821551195 l mu 3 13 33.26853708177400 l mu 3 14 37.88665496842714 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15