***************************************************** ***************************************************** 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, Cu6.0opt1.pao # # # CuO_opt.dat, a part of Cu6.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cu6.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cu6.0p # 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 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 -4.37473157193319 l mu 0 1 -0.18368931117584 l mu 0 2 0.39304548059191 l mu 0 3 1.29805518430861 l mu 0 4 2.57311646872853 l mu 0 5 4.18997281275149 l mu 0 6 6.13352212480923 l mu 0 7 8.39079735539608 l mu 0 8 10.94980135765574 l mu 0 9 13.79827491997902 l mu 0 10 16.92358806589395 l mu 0 11 20.31408874009258 l mu 0 12 23.96200376635086 l mu 0 13 27.86693959034343 l mu 0 14 32.03726337735048 l mu 1 0 -2.80817456837529 l mu 1 1 0.02780159025136 l mu 1 2 0.58815950488375 l mu 1 3 1.52666649019154 l mu 1 4 2.82104342681052 l mu 1 5 4.44950271625617 l mu 1 6 6.40022771265694 l mu 1 7 8.66414120422776 l mu 1 8 11.23428525853445 l mu 1 9 14.10502558889587 l mu 1 10 17.27178201975148 l mu 1 11 20.73115852727419 l mu 1 12 24.48108605333633 l mu 1 13 28.52077703912488 l mu 1 14 32.85044317342623 l mu 2 0 -0.31858062946049 l mu 2 1 0.31494406482682 l mu 2 2 0.97855186267964 l mu 2 3 1.98052063649903 l mu 2 4 3.30886422620053 l mu 2 5 4.96543437409758 l mu 2 6 6.95047326746735 l mu 2 7 9.26066467373718 l mu 2 8 11.88991643497258 l mu 2 9 14.83005444921768 l mu 2 10 18.07199039130744 l mu 2 11 21.60788007192681 l mu 2 12 25.43358363044182 l mu 2 13 29.54991248426341 l mu 2 14 33.96129229076831 l mu 3 0 0.54901358470745 l mu 3 1 1.28682835408550 l mu 3 2 2.28948890922206 l mu 3 3 3.54924660615304 l mu 3 4 5.08228341898691 l mu 3 5 6.90672995205182 l mu 3 6 9.03700607727441 l mu 3 7 11.48276492263137 l mu 3 8 14.24786193986782 l mu 3 9 17.33066480734463 l mu 3 10 20.72584818155057 l mu 3 11 24.42658851402642 l mu 3 12 28.42673270612643 l mu 3 13 32.72244317411708 l mu 3 14 37.31261047912674 l mu 4 0 0.84387641644022 l mu 4 1 1.79921947695842 l mu 4 2 3.10273941926712 l mu 4 3 4.76097075506065 l mu 4 4 6.71143995114853 l mu 4 5 8.86521953861648 l mu 4 6 11.24625881728805 l mu 4 7 13.91253714981183 l mu 4 8 16.79951068089157 l mu 4 9 19.92058650034438 l mu 4 10 23.38408336070166 l mu 4 11 27.17841164872267 l mu 4 12 31.26819578660954 l mu 4 13 35.66876901280331 l mu 4 14 40.37771373107343 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15