***************************************************** ***************************************************** 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 # # Cu_opt.dat, Cu10.0opt1.pao # # # CuO_opt.dat, a part of Cu10.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cu10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cu10.0p # default=null # # calculation type # eq.type sdirac # sch|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 29 max.occupied.N 4 total.electron 29.0 valence.electron 19.0 # # 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 10000 # 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 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.40 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.5 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.10 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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 30.000 # default=20.000 (Hartree) num.of.partition 5200 # 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 -325.2313767533134 n= 2 l= 0 -39.2315490786076 n= 2 l= 1 -33.8968962657458 n= 3 l= 0 -4.4059517060695 n= 3 l= 1 -2.8395843802284 n= 3 l= 2 -0.3493074719416 n= 4 l= 0 -0.2129605953459 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -961.7263273899921 Ekin = 1680.5194159956420 EHart = 712.7276393625913 Exc = -67.3764758299381 Eec = -3980.4057831929849 Etot = Ekin + EHart + Exc + Eec Etot = -1654.5352036646898 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -4.40615156865160 l mu 0 1 -0.21475959404388 l mu 0 2 0.05721900942450 l mu 0 3 0.32634522907623 l mu 0 4 0.72425328373472 l mu 0 5 1.24532584117838 l mu 0 6 1.88474122791055 l mu 0 7 2.63930094893740 l mu 0 8 3.50676693176521 l mu 0 9 4.48527977405135 l mu 0 10 5.57320091101684 l mu 0 11 6.76904865002844 l mu 0 12 8.07142709791228 l mu 0 13 9.47895831535150 l mu 0 14 10.99023388501232 l mu 1 0 -2.83970033880147 l mu 1 1 -0.03895135390545 l mu 1 2 0.13853159563497 l mu 1 3 0.43012662873602 l mu 1 4 0.84374145896997 l mu 1 5 1.37577175349741 l mu 1 6 2.02370613012897 l mu 1 7 2.78492230126967 l mu 1 8 3.65750659321742 l mu 1 9 4.63995255955467 l mu 1 10 5.73099210988429 l mu 1 11 6.92955006172784 l mu 1 12 8.23470833525870 l mu 1 13 9.64566405243175 l mu 1 14 11.16169808571889 l mu 2 0 -0.34931176603942 l mu 2 1 0.10029020034575 l mu 2 2 0.31389130309238 l mu 2 3 0.64215274794477 l mu 2 4 1.08551930265245 l mu 2 5 1.63892612268394 l mu 2 6 2.30198557376552 l mu 2 7 3.07485050699370 l mu 2 8 3.95762541842640 l mu 2 9 4.95036757600126 l mu 2 10 6.05296059979493 l mu 2 11 7.26508393278265 l mu 2 12 8.58623778671085 l mu 2 13 10.01575804815252 l mu 2 14 11.55282498651204 l mu 3 0 0.19637817417439 l mu 3 1 0.46295271418054 l mu 3 2 0.82496105843414 l mu 3 3 1.28632536668902 l mu 3 4 1.84423405366333 l mu 3 5 2.49717310287519 l mu 3 6 3.24615918497508 l mu 3 7 4.09309924469246 l mu 3 8 5.04025166746302 l mu 3 9 6.08979398433737 l mu 3 10 7.24362514224475 l mu 3 11 8.50332787388688 l mu 3 12 9.87010696054493 l mu 3 13 11.34472438465606 l mu 3 14 12.92749150861641 l mu 4 0 0.29959567899862 l mu 4 1 0.63085156839345 l mu 4 2 1.06130394328597 l mu 4 3 1.59668763529301 l mu 4 4 2.24345736777521 l mu 4 5 3.00449705387307 l mu 4 6 3.87983767173023 l mu 4 7 4.86519722985176 l mu 4 8 5.95195486323259 l mu 4 9 7.12951135591339 l mu 4 10 8.39112697363263 l mu 4 11 9.73999372160247 l mu 4 12 11.18568352806869 l mu 4 13 12.73193885867227 l mu 4 14 14.37244089994378 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15