***************************************************** ***************************************************** 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 # # Cd_opt7.dat, Cd7a_1.pao # # # Cdfcc_opt7.dat, Cd7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cd7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cd7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 48 max.occupied.N 5 total.electron 48.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.7 # 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 1200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -973.6909781546101 n= 2 l= 0 -144.5485529601465 n= 2 l= 1 -129.7481196216235 n= 3 l= 0 -26.9302590779703 n= 3 l= 1 -22.0684540115739 n= 3 l= 2 -14.4440386097288 n= 4 l= 0 -3.8736869435879 n= 4 l= 1 -2.4453626108655 n= 4 l= 2 -0.4171724815914 n= 5 l= 0 -0.1936730015347 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3372.6580286532790 Ekin = 5841.1626164905074 EHart = 2267.0162382581293 Exc = -153.7956764125197 Eec = -13548.0648585639119 Etot = Ekin + EHart + Exc + Eec Etot = -5593.6816802277954 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.19367559377147 l mu 0 1 -0.02893601857063 l mu 0 2 0.58808944582288 l mu 0 3 1.39542054173722 l mu 0 4 2.28074152027895 l mu 0 5 3.37400053205914 l mu 0 6 4.76653771383547 l mu 0 7 6.38088515499878 l mu 0 8 8.17333384346815 l mu 0 9 10.16845506902524 l mu 0 10 12.38984442346085 l mu 0 11 14.82585642287414 l mu 0 12 17.46634442835850 l mu 0 13 20.31814913086821 l mu 0 14 23.38543128612012 l mu 1 0 -0.34470513914880 l mu 1 1 0.12498543111368 l mu 1 2 0.80519910387556 l mu 1 3 1.72004319722840 l mu 1 4 2.81640853837423 l mu 1 5 4.09219470296685 l mu 1 6 5.57431263011297 l mu 1 7 7.26794492988677 l mu 1 8 9.17088352403935 l mu 1 9 11.28598871711592 l mu 1 10 13.61274298871729 l mu 1 11 16.15024797789167 l mu 1 12 18.89934356888069 l mu 1 13 21.85978819927022 l mu 1 14 25.03141431859829 l mu 2 0 -0.41714053209655 l mu 2 1 -0.07097811950838 l mu 2 2 0.38396284114928 l mu 2 3 1.11911921623057 l mu 2 4 2.10891488308321 l mu 2 5 3.34076872945353 l mu 2 6 4.80614506771370 l mu 2 7 6.49933316252868 l mu 2 8 8.41665808123609 l mu 2 9 10.55617041745538 l mu 2 10 12.91713851579757 l mu 2 11 15.49938258233416 l mu 2 12 18.30260308972561 l mu 2 13 21.32594059386130 l mu 2 14 24.56789759431756 l mu 3 0 0.14482122823480 l mu 3 1 0.63878696049490 l mu 3 2 1.40779803539311 l mu 3 3 2.43959994189153 l mu 3 4 3.70420356071221 l mu 3 5 5.17334592896467 l mu 3 6 6.83742840229981 l mu 3 7 8.70040644747679 l mu 3 8 10.77557485377941 l mu 3 9 13.07161255793246 l mu 3 10 15.58547945787574 l mu 3 11 18.31305917328026 l mu 3 12 21.25394964134257 l mu 3 13 24.40906892729537 l mu 3 14 27.77751577865123 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15