***************************************************** ***************************************************** 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 # # Pd_opt7.dat, Pd7a_1.pao # # # Pdfcc_opt7.dat, Pd7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pd7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pd7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 46 max.occupied.N 5 total.electron 46.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # 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 0.400 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.25 # default=1.0 pcc.ratio.origin 5.5 # 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 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -887.3094395960593 n= 2 l= 0 -129.6477638545738 n= 2 l= 1 -116.2841412425896 n= 3 l= 0 -23.4669753124574 n= 3 l= 1 -19.0689991532142 n= 3 l= 2 -12.0715000612635 n= 4 l= 0 -3.2415506389408 n= 4 l= 1 -1.9853209205175 n= 4 l= 2 -0.2310790840286 n= 5 l= 0 -0.1417028395351 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3034.2986419104177 Ekin = 5249.3407562185457 EHart = 2053.6641063736747 Exc = -143.6145736381805 Eec = -12204.4235842201269 Etot = Ekin + EHart + Exc + Eec Etot = -5045.0332952660874 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.14170694105550 l mu 0 1 -0.27390308102015 l mu 0 2 0.33045854337815 l mu 0 3 1.13173290041114 l mu 0 4 2.07328525808272 l mu 0 5 3.21054311318230 l mu 0 6 4.57720776073208 l mu 0 7 6.15765126981803 l mu 0 8 7.95085976120761 l mu 0 9 9.95724107409971 l mu 0 10 12.17373635861891 l mu 0 11 14.60192146042475 l mu 0 12 17.24208205696102 l mu 0 13 20.09312908679881 l mu 0 14 23.15567607838678 l mu 1 0 -1.98536166660522 l mu 1 1 -0.74506001015549 l mu 1 2 -0.16639924352080 l mu 1 3 0.49641098930656 l mu 1 4 1.44240924876681 l mu 1 5 2.64447325366145 l mu 1 6 4.08695912759577 l mu 1 7 5.75782879173469 l mu 1 8 7.64778814510160 l mu 1 9 9.75054347759441 l mu 1 10 12.06327050182937 l mu 1 11 14.58631828598718 l mu 1 12 17.32173915873040 l mu 1 13 20.27134710476667 l mu 1 14 23.43548424407070 l mu 2 0 -0.23108128843814 l mu 2 1 -0.36215261362728 l mu 2 2 0.10865591619097 l mu 2 3 0.83858140777718 l mu 2 4 1.83315712105541 l mu 2 5 3.07569763512895 l mu 2 6 4.55587192519541 l mu 2 7 6.26590980219117 l mu 2 8 8.20034623784897 l mu 2 9 10.35621834856693 l mu 2 10 12.73255880157264 l mu 2 11 15.32902057076872 l mu 2 12 18.14457789698066 l mu 2 13 21.17733548938306 l mu 2 14 24.42539132782231 l mu 3 0 -0.26787020681227 l mu 3 1 0.01376125250321 l mu 3 2 0.53479926230142 l mu 3 3 1.30973955404898 l mu 3 4 2.32908065987009 l mu 3 5 3.59255890422682 l mu 3 6 5.09940405741516 l mu 3 7 6.84687276221619 l mu 3 8 8.82998360429713 l mu 3 9 11.04224554356843 l mu 3 10 13.47714589083727 l mu 3 11 16.13006016622439 l mu 3 12 18.99961226287082 l mu 3 13 22.08731620509963 l mu 3 14 25.39545844747369 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15