***************************************************** ***************************************************** 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_opt11.dat, Pd11a_1.pao # # # Pdfcc_opt11.dat, Pd11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pd11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pd11.0p # 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 11.0 # 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 -887.3169185429497 n= 2 l= 0 -129.6618792879934 n= 2 l= 1 -116.2990860430440 n= 3 l= 0 -23.4817778193100 n= 3 l= 1 -19.0839486409065 n= 3 l= 2 -12.0864313336486 n= 4 l= 0 -3.2565180182708 n= 4 l= 1 -2.0003106607232 n= 4 l= 2 -0.2453790062142 n= 5 l= 0 -0.1594074452548 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3034.9663912427573 Ekin = 5249.2325200440609 EHart = 2052.9824333504375 Exc = -143.5827025295585 Eec = -12203.6598595506966 Etot = Ekin + EHart + Exc + Eec Etot = -5045.0276086857566 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15940803207897 l mu 0 1 -0.35185681193162 l mu 0 2 -0.11181875473088 l mu 0 3 0.18787710398864 l mu 0 4 0.58617029050454 l mu 0 5 1.06475177978424 l mu 0 6 1.61236295260948 l mu 0 7 2.23243298660456 l mu 0 8 2.93693560889233 l mu 0 9 3.73107413145964 l mu 0 10 4.61237393378917 l mu 0 11 5.57800651082302 l mu 0 12 6.62776180125910 l mu 0 13 7.76240771945824 l mu 0 14 8.98183418539801 l mu 1 0 -2.00035121605538 l mu 1 1 -0.75637737092723 l mu 1 2 -0.28410569186914 l mu 1 3 -0.05160264854345 l mu 1 4 0.27055954476185 l mu 1 5 0.70269830891968 l mu 1 6 1.23698597706903 l mu 1 7 1.86895741199754 l mu 1 8 2.59556617749936 l mu 1 9 3.41444799393271 l mu 1 10 4.32363144510748 l mu 1 11 5.32141752469267 l mu 1 12 6.40634091350032 l mu 1 13 7.57717971023903 l mu 1 14 8.83299142458828 l mu 2 0 -0.24538132333552 l mu 2 1 -0.38576771593400 l mu 2 2 -0.14905918540273 l mu 2 3 0.09937623926887 l mu 2 4 0.45403276089391 l mu 2 5 0.91108406514185 l mu 2 6 1.46609985111977 l mu 2 7 2.11618555067037 l mu 2 8 2.85928773607704 l mu 2 9 3.69380484246396 l mu 2 10 4.61841008228953 l mu 2 11 5.63198668972042 l mu 2 12 6.73362315773289 l mu 2 13 7.92263030070253 l mu 2 14 9.19854900313981 l mu 3 0 -0.28613235186196 l mu 3 1 -0.13232685965769 l mu 3 2 0.06013175349784 l mu 3 3 0.34580579634345 l mu 3 4 0.72752846141810 l mu 3 5 1.20276339794209 l mu 3 6 1.77057585726318 l mu 3 7 2.43068324715464 l mu 3 8 3.18297448785115 l mu 3 9 4.02732499694412 l mu 3 10 4.96348458308946 l mu 3 11 5.99101778342262 l mu 3 12 7.10929007851855 l mu 3 13 8.31748800253798 l mu 3 14 9.61466762115198 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15