***************************************************** ***************************************************** 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 # # Rh_opt7.dat, Rh7a_1.pao # # # Rhfcc_opt7.dat, Rh7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rh7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rh7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 45 max.occupied.N 5 total.electron 45.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # 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 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 100 # 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 0.25 # default=1.0 pcc.ratio.origin 5.5 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -845.8087996190957 n= 2 l= 0 -122.6088365232539 n= 2 l= 1 -109.9144255282123 n= 3 l= 0 -21.8959767830699 n= 3 l= 1 -17.7173991118599 n= 3 l= 2 -11.0245928369806 n= 4 l= 0 -3.0111629799800 n= 4 l= 1 -1.8346502500018 n= 4 l= 2 -0.2018682827740 n= 5 l= 0 -0.1378586939913 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2875.4471344772328 Ekin = 4968.6635871572653 EHart = 1949.2716375097648 Exc = -138.3716938954701 Eec = -11562.9331947781611 Etot = Ekin + EHart + Exc + Eec Etot = -4783.3696640066009 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.13786307569481 l mu 0 1 -0.26095631467549 l mu 0 2 0.35098006097561 l mu 0 3 1.15555401817388 l mu 0 4 2.09724840950038 l mu 0 5 3.23508979411901 l mu 0 6 4.60111886357099 l mu 0 7 6.18138498407117 l mu 0 8 7.97490366647289 l mu 0 9 9.98097723135219 l mu 0 10 12.19749896336349 l mu 0 11 14.62588005405417 l mu 0 12 17.26595355392644 l mu 0 13 20.11706459874367 l mu 0 14 23.17969292673326 l mu 1 0 -1.83468846215267 l mu 1 1 -0.73095538931396 l mu 1 2 -0.15648044561006 l mu 1 3 0.51490802883024 l mu 1 4 1.46995199904848 l mu 1 5 2.68064041212851 l mu 1 6 4.13122895621654 l mu 1 7 5.80955866398838 l mu 1 8 7.70620114432180 l mu 1 9 9.81473160112473 l mu 1 10 12.13223538680369 l mu 1 11 14.65903469307646 l mu 1 12 17.39722502975133 l mu 1 13 20.34873542171329 l mu 1 14 23.51409648739065 l mu 2 0 -0.20186986006449 l mu 2 1 -0.36055867791049 l mu 2 2 0.11630361510807 l mu 2 3 0.85260200033805 l mu 2 4 1.85300606309984 l mu 2 5 3.10043434939532 l mu 2 6 4.58491256023630 l mu 2 7 6.29906540213992 l mu 2 8 8.23766274980149 l mu 2 9 10.39765567500966 l mu 2 10 12.77775264899779 l mu 2 11 15.37733742528582 l mu 2 12 18.19539273899505 l mu 2 13 21.23026019383281 l mu 2 14 24.48026972804035 l mu 3 0 -0.28662863191096 l mu 3 1 0.00738911284813 l mu 3 2 0.53180022166142 l mu 3 3 1.30944356234490 l mu 3 4 2.33058673895273 l mu 3 5 3.59529480165290 l mu 3 6 5.10305570867102 l mu 3 7 6.85136232677806 l mu 3 8 8.83545995611780 l mu 3 9 11.04904482574373 l mu 3 10 13.48568629173206 l mu 3 11 16.14068181701914 l mu 3 12 19.01242312361098 l mu 3 13 22.10215052674111 l mu 3 14 25.41199342576726 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15