***************************************************** ***************************************************** 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 # # Co_opt.dat, Co10Ha_1.pao # # # Cofcc_opt.dat, Co10Hb_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co10.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co10.0Hp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 27 max.occupied.N 4 total.electron 27.0 valence.electron 17.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.800 # 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 40 # 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 0.1 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 6000 # 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 -278.6771109678242 n= 2 l= 0 -32.8215640983900 n= 2 l= 1 -28.0923191186829 n= 3 l= 0 -3.5830326896530 n= 3 l= 1 -2.2387548217176 n= 3 l= 2 -0.1544664839455 n= 4 l= 0 -0.1594451535018 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -813.5450361792031 Ekin = 1411.8906316445784 EHart = 597.0188801215581 Exc = -59.5665800306094 Eec = -3342.3427695657010 Etot = Ekin + EHart + Exc + Eec Etot = -1392.9998378301739 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.58308896634231 l mu 0 1 -0.16294142498420 l mu 0 2 0.07125120297075 l mu 0 3 0.35067932446323 l mu 0 4 0.75737577436726 l mu 0 5 1.28584988134029 l mu 0 6 1.93114264284068 l mu 0 7 2.68973776841660 l mu 0 8 3.55873716073592 l mu 0 9 4.53549023606259 l mu 0 10 5.61746865972016 l mu 0 11 6.80223066974126 l mu 0 12 8.08747610931928 l mu 0 13 9.47122421769069 l mu 0 14 10.95209936693717 l mu 1 0 -2.23878745103806 l mu 1 1 -0.02185735086238 l mu 1 2 0.15501569068072 l mu 1 3 0.45487207573713 l mu 1 4 0.87657239722771 l mu 1 5 1.41668239381963 l mu 1 6 2.07190224758340 l mu 1 7 2.83947247124568 l mu 1 8 3.71729565806522 l mu 1 9 4.70368322253104 l mu 1 10 5.79723818388905 l mu 1 11 6.99680691851321 l mu 1 12 8.30144855689092 l mu 1 13 9.71042275871706 l mu 1 14 11.22318828665496 l mu 2 0 -0.15446739013730 l mu 2 1 0.10328408586286 l mu 2 2 0.32716049006335 l mu 2 3 0.66476149640392 l mu 2 4 1.11507998656905 l mu 2 5 1.67553489578793 l mu 2 6 2.34645613352282 l mu 2 7 3.12822454634416 l mu 2 8 4.02100686159442 l mu 2 9 5.02469354411620 l mu 2 10 6.13885087462075 l mu 2 11 7.36273523245320 l mu 2 12 8.69532333185990 l mu 2 13 10.13535853400724 l mu 2 14 11.68143195923265 l mu 3 0 0.19358896028338 l mu 3 1 0.46198595491462 l mu 3 2 0.82647358174369 l mu 3 3 1.28897684235149 l mu 3 4 1.84655329227909 l mu 3 5 2.49937601022966 l mu 3 6 3.24990809999526 l mu 3 7 4.10165760023999 l mu 3 8 5.05823518224244 l mu 3 9 6.12252960896479 l mu 3 10 7.29628574116924 l mu 3 11 8.58004910063996 l mu 3 12 9.97335090935010 l mu 3 13 11.47502081465386 l mu 3 14 13.08354411759330 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15