***************************************************** ***************************************************** 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, Cu6.0Sopt1.pao # # # CuO_opt.dat, a part of Cu6.0Sopt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cu6.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cu6.0Sp # 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 6.0 # 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 -325.2034057357558 n= 2 l= 0 -39.2012711586417 n= 2 l= 1 -33.8660481874582 n= 3 l= 0 -4.3745276712440 n= 3 l= 1 -2.8080565041942 n= 3 l= 2 -0.3185762727273 n= 4 l= 0 -0.1817202110846 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -960.8336641579129 Ekin = 1680.6949860214263 EHart = 713.6163749298528 Exc = -67.4160098828291 Eec = -3981.4153602296283 Etot = Ekin + EHart + Exc + Eec Etot = -1654.5200091611782 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.18172666899048 l mu 0 1 0.39321754367468 l mu 0 2 1.27745396168145 l mu 0 3 2.45541067914770 l mu 0 4 3.82062029110317 l mu 0 5 5.38176271769233 l mu 0 6 7.23836118445005 l mu 0 7 9.40381418613054 l mu 0 8 11.86028159286422 l mu 0 9 14.60946477066620 l mu 0 10 17.65027913299082 l mu 0 11 20.97996067221908 l mu 0 12 24.60013458009703 l mu 0 13 28.51079600341638 l mu 0 14 32.71087892442837 l mu 1 0 0.02574949286697 l mu 1 1 0.58868250333771 l mu 1 2 1.52284321128512 l mu 1 3 2.76704609417139 l mu 1 4 4.25938490186461 l mu 1 5 6.00343828301236 l mu 1 6 8.03448890848637 l mu 1 7 10.35668956508404 l mu 1 8 12.96498020290037 l mu 1 9 15.86331201925330 l mu 1 10 19.05187798192416 l mu 1 11 22.52906286934477 l mu 1 12 26.29606985515001 l mu 1 13 30.35294852646798 l mu 1 14 34.69910985152001 l mu 2 0 -0.31857871003984 l mu 2 1 0.31697921687798 l mu 2 2 0.99236605917071 l mu 2 3 2.02567598661359 l mu 2 4 3.40787139233683 l mu 2 5 5.13457382524912 l mu 2 6 7.19195305288047 l mu 2 7 9.55877760122602 l mu 2 8 12.21472505626250 l mu 2 9 15.15216613501227 l mu 2 10 18.38088690995035 l mu 2 11 21.91622631510606 l mu 2 12 25.76305433397757 l mu 2 13 29.91405285600391 l mu 2 14 34.35981151033351 l mu 3 0 0.54901358470749 l mu 3 1 1.28682835408717 l mu 3 2 2.28948890924463 l mu 3 3 3.54924660616122 l mu 3 4 5.08228341903007 l mu 3 5 6.90672995152752 l mu 3 6 9.03700607673688 l mu 3 7 11.48276492226578 l mu 3 8 14.24786193816004 l mu 3 9 17.33066480452398 l mu 3 10 20.72584818361444 l mu 3 11 24.42658850745344 l mu 3 12 28.42673271241614 l mu 3 13 32.72244317021475 l mu 3 14 37.31261046117532 l mu 4 0 0.84304006243113 l mu 4 1 1.78815625723979 l mu 4 2 3.05571039386123 l mu 4 3 4.64929285339418 l mu 4 4 6.53061574965131 l mu 4 5 8.65019532913247 l mu 4 6 11.02005936168316 l mu 4 7 13.67334607492857 l mu 4 8 16.60018240119105 l mu 4 9 19.80768695923311 l mu 4 10 23.32636509480518 l mu 4 11 27.15668580160717 l mu 4 12 31.28906476010704 l mu 4 13 35.72384706130973 l mu 4 14 40.45696647251907 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15