***************************************************** ***************************************************** 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, Cu10.0Sopt1.pao # # # CuO_opt.dat, a part of Cu10.0Sopt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cu10.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cu10.0Sp # 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 11.0 # # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # 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 1.1 # default=1.0 pcc.ratio.origin 3.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # 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 -0.21296140017255 l mu 0 1 0.05768343202041 l mu 0 2 0.32654539923787 l mu 0 3 0.72192053827281 l mu 0 4 1.23463672450100 l mu 0 5 1.85325513825956 l mu 0 6 2.56447494431809 l mu 0 7 3.35544031950117 l mu 0 8 4.22245804574007 l mu 0 9 5.17733164011836 l mu 0 10 6.23552859826709 l mu 0 11 7.40216792117412 l mu 0 12 8.67445227334069 l mu 0 13 10.04927915155696 l mu 0 14 11.52604819561654 l mu 1 0 -0.04034702131909 l mu 1 1 0.13777944337618 l mu 1 2 0.43003350110009 l mu 1 3 0.84438710917170 l mu 1 4 1.37490356111523 l mu 1 5 2.01474605247779 l mu 1 6 2.75558694578086 l mu 1 7 3.59062115825460 l mu 1 8 4.51756969035630 l mu 1 9 5.53964814062368 l mu 1 10 6.66200588431262 l mu 1 11 7.88728843176335 l mu 1 12 9.21508885750849 l mu 1 13 10.64424292456320 l mu 1 14 12.17455850446672 l mu 2 0 -0.34930996946453 l mu 2 1 0.10048394299172 l mu 2 2 0.31513208498771 l mu 2 3 0.64615603684517 l mu 2 4 1.09514259512180 l mu 2 5 1.65805721388077 l mu 2 6 2.33493947731150 l mu 2 7 3.12581127547076 l mu 2 8 4.03007396346704 l mu 2 9 5.04657733031328 l mu 2 10 6.17359398795633 l mu 2 11 7.40889274716940 l mu 2 12 8.74994686997269 l mu 2 13 10.19427698746638 l mu 2 14 11.73993006852284 l mu 3 0 0.19637817417434 l mu 3 1 0.46295271418024 l mu 3 2 0.82496105843795 l mu 3 3 1.28632536668742 l mu 3 4 1.84423405368046 l mu 3 5 2.49717310283538 l mu 3 6 3.24615918508988 l mu 3 7 4.09309924478359 l mu 3 8 5.04025166716088 l mu 3 9 6.08979398348911 l mu 3 10 7.24362514093545 l mu 3 11 8.50332787290546 l mu 3 12 9.87010695884066 l mu 3 13 11.34472438449158 l mu 3 14 12.92749150919624 l mu 4 0 0.29959022378523 l mu 4 1 0.63073911737834 l mu 4 2 1.06048390582083 l mu 4 3 1.59341028998265 l mu 4 4 2.23451288761921 l mu 4 5 2.98570291725481 l mu 4 6 3.84707454653354 l mu 4 7 4.81554659360868 l mu 4 8 5.88500916890183 l mu 4 9 7.04859955690093 l mu 4 10 8.30264374470202 l mu 4 11 9.64943811269866 l mu 4 12 11.09469846661245 l mu 4 13 12.64159733813453 l mu 4 14 14.28870668159063 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15