***************************************************** ***************************************************** 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 # # K_opt14.dat, K14a_1.pao # # # Kbcc_opt14.dat, K14b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K14.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K14.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 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 2.20 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 14.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.2 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -129.3694643080942 n= 2 l= 0 -12.9800474476690 n= 2 l= 1 -10.2910854162053 n= 3 l= 0 -1.2968190176511 n= 3 l= 1 -0.6899325124623 n= 4 l= 0 -0.0841630762290 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -353.2629321950630 Ekin = 605.7277125913633 EHart = 258.4757316879775 Exc = -33.3411394535800 Eec = -1432.8888622971056 Etot = Ekin + EHart + Exc + Eec Etot = -602.0265574713447 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.29683602983970 l mu 0 1 -0.08454602093971 l mu 0 2 0.00208243926245 l mu 0 3 0.14588017410543 l mu 0 4 0.35569572369553 l mu 0 5 0.62945126001570 l mu 0 6 0.96301401535139 l mu 0 7 1.35382284138566 l mu 0 8 1.80046051383937 l mu 0 9 2.30220503043227 l mu 0 10 2.85847148623619 l mu 0 11 3.46807179353454 l mu 0 12 4.12939244875343 l mu 0 13 4.84114541885321 l mu 0 14 5.60248019372386 l mu 1 0 -0.68993605529005 l mu 1 1 -0.06488428278591 l mu 1 2 0.04330588455557 l mu 1 3 0.20050966680275 l mu 1 4 0.41808496182515 l mu 1 5 0.69686081262710 l mu 1 6 1.03450745031117 l mu 1 7 1.42839061511944 l mu 1 8 1.87680258673652 l mu 1 9 2.37905024029334 l mu 1 10 2.93511967309195 l mu 1 11 3.54470321005151 l mu 1 12 4.20698799559819 l mu 1 13 4.92145757297839 l mu 1 14 5.68822305657423 l mu 2 0 -0.05093187012438 l mu 2 1 0.02371506523655 l mu 2 2 0.13795586930505 l mu 2 3 0.31471837908932 l mu 2 4 0.54723733071208 l mu 2 5 0.83291692296300 l mu 2 6 1.17415281515270 l mu 2 7 1.57153916504110 l mu 2 8 2.02422481930904 l mu 2 9 2.53156577148682 l mu 2 10 3.09390008828803 l mu 2 11 3.71180490253016 l mu 2 12 4.38503134586971 l mu 2 13 5.11278867304763 l mu 2 14 5.89452799884863 l mu 3 0 0.05773126982008 l mu 3 1 0.18373904007529 l mu 3 2 0.37092922285444 l mu 3 3 0.61537821102135 l mu 3 4 0.91466798576755 l mu 3 5 1.26972608596167 l mu 3 6 1.67713815658340 l mu 3 7 2.12942680440706 l mu 3 8 2.62035332068880 l mu 3 9 3.15345687142869 l mu 3 10 3.74035273304103 l mu 3 11 4.38707406356942 l mu 3 12 5.09116044953285 l mu 3 13 5.84834413703310 l mu 3 14 6.65685022875417 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15