***************************************************** ***************************************************** 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, Cu8.0Sopt1.pao # # # CuO_opt.dat, a part of Cu8.0Sopt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cu8.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cu8.0Sp # 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 8.0 # 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 -325.2288639609077 n= 2 l= 0 -39.2274622982832 n= 2 l= 1 -33.8925975034778 n= 3 l= 0 -4.4015780212800 n= 3 l= 1 -2.8351709961523 n= 3 l= 2 -0.3449721261249 n= 4 l= 0 -0.2090511269235 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -961.6052709476929 Ekin = 1680.5473275884999 EHart = 712.8527111890171 Exc = -67.3846589519957 Eec = -3980.5528098078516 Etot = Ekin + EHart + Exc + Eec Etot = -1654.5374299823304 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.20905220296698 l mu 0 1 0.13852511984669 l mu 0 2 0.59423564148199 l mu 0 3 1.24310467963095 l mu 0 4 2.05796681154821 l mu 0 5 3.00494399700257 l mu 0 6 4.06166986967617 l mu 0 7 5.24616925733616 l mu 0 8 6.59410238761942 l mu 0 9 8.11399809562862 l mu 0 10 9.79800174891590 l mu 0 11 11.64266011050966 l mu 0 12 13.64929366766044 l mu 0 13 15.81804660210235 l mu 0 14 18.14750928934144 l mu 1 0 -0.02814560001087 l mu 1 1 0.25784230163890 l mu 1 2 0.74503423215950 l mu 1 3 1.42165442056126 l mu 1 4 2.27131698907898 l mu 1 5 3.27329832441853 l mu 1 6 4.41616825444046 l mu 1 7 5.70517484237200 l mu 1 8 7.15243508327961 l mu 1 9 8.76220154339300 l mu 1 10 10.53209911626772 l mu 1 11 12.46108101982098 l mu 1 12 14.55062456268799 l mu 1 13 16.80147601200304 l mu 1 14 19.21292986944210 l mu 2 0 -0.34497457108743 l mu 2 1 0.16107959477131 l mu 2 2 0.51159645827581 l mu 2 3 1.05503616242283 l mu 2 4 1.78366401785764 l mu 2 5 2.69714444053865 l mu 2 6 3.79502083298494 l mu 2 7 5.07484692145028 l mu 2 8 6.53227892773817 l mu 2 9 8.16137311554760 l mu 2 10 9.95559990473253 l mu 2 11 11.90953976145144 l mu 2 12 14.02089527748754 l mu 2 13 16.29151809567804 l mu 2 14 18.72608620610694 l mu 3 0 0.30427526779309 l mu 3 1 0.72004997458508 l mu 3 2 1.28737030445178 l mu 3 3 2.00451345006934 l mu 3 4 2.86884513112645 l mu 3 5 3.88392706051297 l mu 3 6 5.05508701192419 l mu 3 7 6.38772690829394 l mu 3 8 7.88643633882096 l mu 3 9 9.55480026178281 l mu 3 10 11.39514072974625 l mu 3 11 13.40838069448063 l mu 3 12 15.59419103525209 l mu 3 13 17.95130210707876 l mu 3 14 20.47785611881740 l mu 4 0 0.46623108463969 l mu 4 1 0.98848726838147 l mu 4 2 1.66888803837952 l mu 4 3 2.52262407495755 l mu 4 4 3.55369544149585 l mu 4 5 4.75810714155698 l mu 4 6 6.12164944547843 l mu 4 7 7.62789385850477 l mu 4 8 9.27289847516385 l mu 4 9 11.06830755112195 l mu 4 10 13.02316679122407 l mu 4 11 15.13385916096514 l mu 4 12 17.39723546087190 l mu 4 13 19.82102306095984 l mu 4 14 22.41473790951726 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15