*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rn_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rn_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 86 max.occupied.N 6 total.electron 86.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.300 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.80 # default=3.0 log.deri.RadF.calc on # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3604.0665387923227 -3604.0665387923227 n= 2 l= 0 -654.8560825475818 -654.8560825475818 n= 2 l= 1 -529.8833382962606 -630.3937253944365 n= 3 l= 0 -160.4121155177444 -160.4121155177444 n= 3 l= 1 -126.5199755868397 -149.2413211832101 n= 3 l= 2 -103.4394526833696 -108.1876231551404 n= 4 l= 0 -38.1513258127007 -38.1513258127007 n= 4 l= 1 -27.5069436721887 -33.2130171566463 n= 4 l= 2 -18.4064997426571 -19.4668832836023 n= 4 l= 3 -7.6707581834328 -7.9262145748265 n= 5 l= 0 -7.2771866457274 -7.2771866457274 n= 5 l= 1 -4.3002729818831 -5.4886920316005 n= 5 l= 2 -1.5737224935698 -1.7332620418233 n= 6 l= 0 -0.7725867667853 -0.7725867667853 n= 6 l= 1 -0.2357127805044 -0.3622581888837 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14825.7234702917121 Ekin = 28438.9183312245732 EHart = 9042.9045058282882 Exc = -418.7764247872021 Eec = -60806.3728739236176 Etot = Ekin + EHart + Exc + Eec Etot = -23743.3264616579581 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.5633489302 0.5633489302 L=0, dif of log deris for semi local = 5.9254867501 5.9254867501 L=1, dif of log deris for all electrons = 150.6779765570 17.3109691126 L=1, dif of log deris for semi local = 44.6687853921 49.0921876812 L=2, dif of log deris for all electrons = 15503.9767784726 822.2522911384 L=2, dif of log deris for semi local = 5895.7150838262 36.5509747307 L=3, dif of log deris for all electrons = 0.9988635630 130.7447042493 L=3, dif of log deris for semi local = 0.1122692664 26.0164233795 *********************************************************** ** Core electron densities for PCC ** ***********************************************************