***************************************************** ***************************************************** 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 3 # # Hf_opt9.dat, Hf9a_1.pao # # # Hffcc_opt9.dat, Hf9b_1.pao # # # Hf2_opt9.dat, Hf9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hf9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hf9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 72 max.occupied.N 6 total.electron 72.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 0.500 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # 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 60 # 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 0.4 # default=1.0 pcc.ratio.origin 6.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # 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 -2394.8222573373732 n= 2 l= 0 -409.4857458947097 n= 2 l= 1 -359.7989736874157 n= 3 l= 0 -93.2994787353991 n= 3 l= 1 -78.4386408742032 n= 3 l= 2 -60.7712229944768 n= 4 l= 0 -18.7880050037717 n= 4 l= 1 -13.9074324177821 n= 4 l= 2 -7.5790223633632 n= 4 l= 3 -0.6118648969631 n= 5 l= 0 -2.4489374173254 n= 5 l= 1 -1.2979438665097 n= 5 l= 2 -0.0916534847086 n= 6 l= 0 -0.1812276522404 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9250.9611182624049 Ekin = 16670.7144935076467 EHart = 5914.3974114800258 Exc = -305.4505320765198 Eec = -37353.4012751120608 Etot = Ekin + EHart + Exc + Eec Etot = -15073.7399022009085 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.44895917546305 l mu 0 1 -0.18545697137819 l mu 0 2 0.11387872495351 l mu 0 3 0.50347040781579 l mu 0 4 1.06056744485767 l mu 0 5 1.77071308967415 l mu 0 6 2.62404316654623 l mu 0 7 3.61147852600551 l mu 0 8 4.72370371535474 l mu 0 9 5.95216913221545 l mu 0 10 7.29106446766990 l mu 0 11 8.74028290851060 l mu 0 12 10.30618801667328 l mu 0 13 11.99747549086108 l mu 0 14 13.81963021895188 l mu 1 0 -1.29796090189231 l mu 1 1 -0.03535270729018 l mu 1 2 0.22944675359059 l mu 1 3 0.66064506022750 l mu 1 4 1.25009860579330 l mu 1 5 1.99053412721948 l mu 1 6 2.87478112347760 l mu 1 7 3.89705518256693 l mu 1 8 5.05169220086310 l mu 1 9 6.33368029196240 l mu 1 10 7.73923048137523 l mu 1 11 9.26626540279512 l mu 1 12 10.91476009231247 l mu 1 13 12.68644787801421 l mu 1 14 14.58367076164213 l mu 2 0 -0.09164502477781 l mu 2 1 0.14377721420816 l mu 2 2 0.46917965296930 l mu 2 3 0.95493312638308 l mu 2 4 1.58722842815793 l mu 2 5 2.36111727792421 l mu 2 6 3.27264092438573 l mu 2 7 4.31866059953618 l mu 2 8 5.49650973842016 l mu 2 9 6.80419853911301 l mu 2 10 8.24092834685772 l mu 2 11 9.80679380181376 l mu 2 12 11.50200066386657 l mu 2 13 13.32635374270432 l mu 2 14 15.27925557641284 l mu 3 0 0.20671798038249 l mu 3 1 0.51063478625679 l mu 3 2 0.96357624662181 l mu 3 3 1.55684568354434 l mu 3 4 2.27850429285595 l mu 3 5 3.11354241696423 l mu 3 6 4.06443469093064 l mu 3 7 5.14973338682619 l mu 3 8 6.37989707266429 l mu 3 9 7.75204988345745 l mu 3 10 9.26062320284916 l mu 3 11 10.90226640636507 l mu 3 12 12.67513556310100 l mu 3 13 14.57813654676334 l mu 3 14 16.61025836212590 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15