***************************************************** ***************************************************** 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, Ni10Sa_1.pao # # # Nifcc_opt.dat, Ni10Sb_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ni10.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ni10.0Sp # 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 16.0 # # 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 0.18 # 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 10.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -301.5815502889169 n= 2 l= 0 -36.0581830849989 n= 2 l= 1 -31.0309739961892 n= 3 l= 0 -4.0777432358278 n= 3 l= 1 -2.6220428999008 n= 3 l= 2 -0.3255025101031 n= 4 l= 0 -0.2066413559816 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -888.3703573888155 Ekin = 1542.5669704612255 EHart = 650.6355843467953 Exc = -63.2892158522778 Eec = -3650.2359768648803 Etot = Ekin + EHart + Exc + Eec Etot = -1520.3226379091373 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20664216426810 l mu 0 1 0.05937333771658 l mu 0 2 0.33082279128922 l mu 0 3 0.72686156301167 l mu 0 4 1.23529415489708 l mu 0 5 1.83932905287754 l mu 0 6 2.52273746841884 l mu 0 7 3.28274197431908 l mu 0 8 4.13582914962061 l mu 0 9 5.09686441599284 l mu 0 10 6.16585383537543 l mu 0 11 7.33762107332273 l mu 0 12 8.61054104825910 l mu 0 13 9.98602013018843 l mu 0 14 11.46472617625233 l mu 1 0 -2.62204881658300 l mu 1 1 -0.04128588171555 l mu 1 2 0.13842662768769 l mu 1 3 0.43252374351637 l mu 1 4 0.84837649837630 l mu 1 5 1.38257543760049 l mu 1 6 2.03219119909677 l mu 1 7 2.79436941218559 l mu 1 8 3.66700600169400 l mu 1 9 4.64840589272309 l mu 1 10 5.73715450555598 l mu 1 11 6.93211721369632 l mu 1 12 8.23242728020693 l mu 1 13 9.63745338016542 l mu 1 14 11.14676266699203 l mu 2 0 -0.32550384743550 l mu 2 1 0.09854211568904 l mu 2 2 0.31447559030118 l mu 2 3 0.64960215443864 l mu 2 4 1.10495796069615 l mu 2 5 1.67668939939894 l mu 2 6 2.36466461332284 l mu 2 7 3.16811255184328 l mu 2 8 4.08526664128946 l mu 2 9 5.11350191123858 l mu 2 10 6.24946749406479 l mu 2 11 7.48951947151891 l mu 2 12 8.83054244820783 l mu 2 13 10.27098781934453 l mu 2 14 11.81156354722114 l mu 3 0 0.19408062865313 l mu 3 1 0.45885785303430 l mu 3 2 0.81891505721356 l mu 3 3 1.27862104842246 l mu 3 4 1.83464139941771 l mu 3 5 2.48662122443207 l mu 3 6 3.23740067839330 l mu 3 7 4.09095518486954 l mu 3 8 5.05109589162000 l mu 3 9 6.12043184931925 l mu 3 10 7.30007790603158 l mu 3 11 8.58986112997595 l mu 3 12 9.98867654441420 l mu 3 13 11.49489818377437 l mu 3 14 13.10681635525170 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15