***************************************************** ***************************************************** 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 # # Ru_opt9.dat, Ru9a_1.pao # # # Rufcc_opt9.dat, Ru9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ru9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ru9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 44 max.occupied.N 5 total.electron 44.0 valence.electron 14.0 # # 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 9.0 # 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 -805.4033108311521 n= 2 l= 0 -115.8001122546340 n= 2 l= 1 -103.7435338947272 n= 3 l= 0 -20.3900194021919 n= 3 l= 1 -16.4228703061277 n= 3 l= 2 -10.0289576942155 n= 4 l= 0 -2.8001699257783 n= 4 l= 1 -1.7012614480875 n= 4 l= 2 -0.1876376725559 n= 5 l= 0 -0.1518070757639 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2721.7480664469772 Ekin = 4697.6608024370898 EHart = 1848.1105113959336 Exc = -133.2174562334586 Eec = -10942.6170285388762 Etot = Ekin + EHart + Exc + Eec Etot = -4530.0631709393110 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15180787711995 l mu 0 1 -0.32996664981121 l mu 0 2 0.01236936390307 l mu 0 3 0.47477818871945 l mu 0 4 1.03015544889121 l mu 0 5 1.69277714395866 l mu 0 6 2.50489609445714 l mu 0 7 3.46030866773456 l mu 0 8 4.53781151308749 l mu 0 9 5.73442087884119 l mu 0 10 7.05915688952121 l mu 0 11 8.51428667570686 l mu 0 12 10.09522142210032 l mu 0 13 11.80059545798702 l mu 0 14 13.63298777373987 l mu 1 0 -1.70129299779209 l mu 1 1 -0.72757193858381 l mu 1 2 -0.25506053833079 l mu 1 3 0.11092558044140 l mu 1 4 0.64422470793693 l mu 1 5 1.33693090842478 l mu 1 6 2.17922437311035 l mu 1 7 3.16455062939166 l mu 1 8 4.28785807663074 l mu 1 9 5.54499768896516 l mu 1 10 6.93255560947896 l mu 1 11 8.44790328178493 l mu 1 12 10.08933302410697 l mu 1 13 11.85612207754544 l mu 1 14 13.74840508438604 l mu 2 0 -0.18763842418241 l mu 2 1 -0.38182365240290 l mu 2 2 -0.08192411485156 l mu 2 3 0.32746250888398 l mu 2 4 0.89648259596149 l mu 2 5 1.61658348288532 l mu 2 6 2.48137258537361 l mu 2 7 3.48668586174546 l mu 2 8 4.62946438844953 l mu 2 9 5.90731486455224 l mu 2 10 7.31838097397694 l mu 2 11 8.86131163256571 l mu 2 12 10.53522887007169 l mu 2 13 12.33962316529867 l mu 2 14 14.27417154643133 l mu 3 0 -0.31090075330223 l mu 3 1 -0.10130603453805 l mu 3 2 0.20131964510780 l mu 3 3 0.65218562413844 l mu 3 4 1.24754003650971 l mu 3 5 1.98566417818216 l mu 3 6 2.86628848252499 l mu 3 7 3.88908369315512 l mu 3 8 5.05323352678766 l mu 3 9 6.35723156545986 l mu 3 10 7.79893781985231 l mu 3 11 9.37581425263325 l mu 3 12 11.08531637677450 l mu 3 13 12.92538492998039 l mu 3 14 14.89487707998946 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15