***************************************************** ***************************************************** 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_opt9.dat, Pd9a_1.pao # # # Pdfcc_opt9.dat, Pd9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pd9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pd9.0p # 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 9.0 # 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 -887.3179274576153 n= 2 l= 0 -129.6598721270685 n= 2 l= 1 -116.2967184996816 n= 3 l= 0 -23.4794727818884 n= 3 l= 1 -19.0815784931260 n= 3 l= 2 -12.0840643714823 n= 4 l= 0 -3.2541239707988 n= 4 l= 1 -1.9978932391213 n= 4 l= 2 -0.2430333178292 n= 5 l= 0 -0.1568323390954 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3034.8647099806958 Ekin = 5249.2593408420043 EHart = 2053.0920051728867 Exc = -143.5921545808143 Eec = -12203.7928225692140 Etot = Ekin + EHart + Exc + Eec Etot = -5045.0336311351375 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15683327783232 l mu 0 1 -0.34105823886711 l mu 0 2 0.00229922586266 l mu 0 3 0.48031263479144 l mu 0 4 1.07845698053233 l mu 0 5 1.77280172220932 l mu 0 6 2.57722874032107 l mu 0 7 3.51505711423321 l mu 0 8 4.58660000465202 l mu 0 9 5.78524176123599 l mu 0 10 7.11060650915837 l mu 0 11 8.56388514596933 l mu 0 12 10.14389411498723 l mu 0 13 11.84970954741261 l mu 0 14 13.68206456125299 l mu 1 0 -1.99793174303193 l mu 1 1 -0.75449533360297 l mu 1 2 -0.26422545273808 l mu 1 3 0.09392821236881 l mu 1 4 0.61686746422010 l mu 1 5 1.29949563241686 l mu 1 6 2.13203646987815 l mu 1 7 3.10808218556338 l mu 1 8 4.22273404695638 l mu 1 9 5.47196874340289 l mu 1 10 6.85245906350449 l mu 1 11 8.36161014065695 l mu 1 12 9.99768523529253 l mu 1 13 11.75988321457991 l mu 1 14 13.64824812373028 l mu 2 0 -0.24303563391158 l mu 2 1 -0.38283051718575 l mu 2 2 -0.08750186025719 l mu 2 3 0.31418516888674 l mu 2 4 0.87565416456005 l mu 2 5 1.58880226325149 l mu 2 6 2.44735949977514 l mu 2 7 3.44706120738752 l mu 2 8 4.58464292258055 l mu 2 9 5.85747925196248 l mu 2 10 7.26354292222891 l mu 2 11 8.80145755313563 l mu 2 12 10.47048148406544 l mu 2 13 12.27033037746845 l mu 2 14 14.20087162260413 l mu 3 0 -0.28323289165954 l mu 3 1 -0.09468386066239 l mu 3 2 0.20304783134981 l mu 3 3 0.64744997492032 l mu 3 4 1.23606577204468 l mu 3 5 1.96667365487738 l mu 3 6 2.83882780048362 l mu 3 7 3.85232881644291 l mu 3 8 5.00671514738089 l mu 3 9 6.30100217117234 l mu 3 10 7.73362689242231 l mu 3 11 9.30254551388532 l mu 3 12 11.00545671286913 l mu 3 13 12.84013825103196 l mu 3 14 14.80484381214001 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15