***************************************************** ***************************************************** 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 # # In_opt11.dat, In11a_1.pao # # # Infcc_opt11.dat, In11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name In11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile In11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 49 max.occupied.N 5 total.electron 49.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.15 # default=1.0 pcc.ratio.origin 5.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 1200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1018.7761960248756 n= 2 l= 0 -152.5429553771795 n= 2 l= 1 -136.9665190843899 n= 3 l= 0 -28.9456532792015 n= 3 l= 1 -23.8376898339308 n= 3 l= 2 -15.8906151742383 n= 4 l= 0 -4.3900726404530 n= 4 l= 1 -2.8673535576921 n= 4 l= 2 -0.6819305713398 n= 5 l= 0 -0.2993705521876 n= 5 l= 1 -0.0902515121932 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3557.7535795718450 Ekin = 6151.9794871315589 EHart = 2370.3838419061253 Exc = -158.9479356041858 Eec = -14244.0112734542145 Etot = Ekin + EHart + Exc + Eec Etot = -5880.5958800207163 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.29937170802557 l mu 0 1 -0.18045102258740 l mu 0 2 0.03239283597585 l mu 0 3 0.34102282601792 l mu 0 4 0.75417325065329 l mu 0 5 1.25971640466870 l mu 0 6 1.84560531450194 l mu 0 7 2.50011321600986 l mu 0 8 3.21768231995820 l mu 0 9 4.00535343184006 l mu 0 10 4.87602605087427 l mu 0 11 5.83576597100175 l mu 0 12 6.88322229116310 l mu 0 13 8.01577944110834 l mu 0 14 9.23267851226322 l mu 1 0 -0.09025158085426 l mu 1 1 -0.10767399091962 l mu 1 2 0.11261827244733 l mu 1 3 0.43901452995867 l mu 1 4 0.86374825992571 l mu 1 5 1.37688355352886 l mu 1 6 1.97148256049161 l mu 1 7 2.64528367152611 l mu 1 8 3.40051301263441 l mu 1 9 4.24027040135607 l mu 1 10 5.16541705456116 l mu 1 11 6.17500113299736 l mu 1 12 7.26823173308602 l mu 1 13 8.44529039128143 l mu 1 14 9.70667801400755 l mu 2 0 -0.68193097498469 l mu 2 1 -0.16058032027373 l mu 2 2 0.01100788206478 l mu 2 3 0.26386987682746 l mu 2 4 0.61998481139254 l mu 2 5 1.07516921432161 l mu 2 6 1.62637366170615 l mu 2 7 2.27137740528095 l mu 2 8 3.00853512351675 l mu 2 9 3.83658768556939 l mu 2 10 4.75453353541664 l mu 2 11 5.76156814091423 l mu 2 12 6.85704752774614 l mu 2 13 8.04045463926184 l mu 2 14 9.31136709076973 l mu 3 0 -0.01411159233123 l mu 3 1 0.15873841495400 l mu 3 2 0.43034831226781 l mu 3 3 0.80480231247639 l mu 3 4 1.28145657213207 l mu 3 5 1.85503348254424 l mu 3 6 2.51686316677807 l mu 3 7 3.25998659322805 l mu 3 8 4.08466271087540 l mu 3 9 4.99590862327047 l mu 3 10 5.99492719755127 l mu 3 11 7.07775744862873 l mu 3 12 8.24190342292996 l mu 3 13 9.48966216268576 l mu 3 14 10.82373386591261 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15