*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 valence.electron 16.0 # # 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 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 0.700 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 8.0 # 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 1.0 # 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 -1709.9159193585988 -1709.9159193585988 n= 2 l= 0 -279.1001322894691 -279.1001322894691 n= 2 l= 1 -242.5209777367279 -264.5902017766665 n= 3 l= 0 -61.1137333988370 -61.1137333988370 n= 3 l= 1 -50.3938024384631 -54.8608034981735 n= 3 l= 2 -38.5454302367077 -39.5143320741206 n= 4 l= 0 -12.1336700450552 -12.1336700450552 n= 4 l= 1 -8.7552251056023 -9.7352652385757 n= 4 l= 2 -4.6271954690950 -4.8019452570614 n= 4 l= 3 -0.0711541481750 -0.0906670683224 n= 5 l= 0 -1.5778609577299 -1.5778609577299 n= 5 l= 1 -0.8092431217083 -0.9378206986796 n= 6 l= 0 -0.1315205582127 -0.1315205582127 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6463.6856708940131 Ekin = 11394.0966967269451 EHart = 4066.7896360806467 Exc = -234.6655381673238 Eec = -25686.4309709883019 Etot = Ekin + EHart + Exc + Eec Etot = -10460.2101763480332 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2483.3224358822 2483.3224358822 L=0, dif of log deris for semi local = 3482.2945660946 3482.2945660946 L=1, dif of log deris for all electrons = 2651.6642925775 14908.0668892325 L=1, dif of log deris for semi local = 4406.7051089273 4417.0204088045 L=2, dif of log deris for all electrons = 0.2413153189 0.5829210364 L=2, dif of log deris for semi local = 9.2073918054 11.5876975234 L=3, dif of log deris for all electrons = 81804.3362915867 312.6468151216 L=3, dif of log deris for semi local = 3033.5237863886 1826.2009857473 *********************************************************** ** Core electron densities for PCC ** ***********************************************************