*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name I_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile I_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 53 max.occupied.N 5 total.electron 53.0 valence.electron 7.0 # # 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 0.600 # 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 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 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 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 -1208.8660508447410 -1208.8660508447410 n= 2 l= 0 -186.6081375879276 -186.6081375879276 n= 2 l= 1 -164.1842886611979 -175.1269432249233 n= 3 l= 0 -37.6350913809721 -37.6350913809721 n= 3 l= 1 -30.8202947791164 -32.8786765943425 n= 3 l= 2 -21.9817019971250 -22.4140439319431 n= 4 l= 0 -6.5967814670969 -6.5967814670969 n= 4 l= 1 -4.5362235057168 -4.9365680802645 n= 4 l= 2 -1.8019801615730 -1.8645070235206 n= 5 l= 0 -0.6320667804342 -0.6320667804342 n= 5 l= 1 -0.2447930937887 -0.2811365596192 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4359.7512303633566 Ekin = 7580.7973927626053 EHart = 2825.0954801921266 Exc = -180.4556717955898 Eec = -17356.2848978297334 Etot = Ekin + EHart + Exc + Eec Etot = -7130.8476966705912 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.1977519695 1.1977519695 L=0, dif of log deris for semi local = 9.4961718202 9.4961718202 L=1, dif of log deris for all electrons = 208.7105818355 409.3416330985 L=1, dif of log deris for semi local = 358.3943896197 1591.6251273186 L=2, dif of log deris for all electrons = 131.1823515688 303752.8004877139 L=2, dif of log deris for semi local = 2.0606138855 644699.8151820670 L=3, dif of log deris for all electrons = 234224.0684198279 6.2169256410 L=3, dif of log deris for semi local = 265886.7353963570 4.7734597349 *********************************************************** ** Core electron densities for PCC ** ***********************************************************