*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pd_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pd_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 46 max.occupied.N 5 total.electron 46.0 valence.electron 16.0 # # 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 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 0.25 # 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 7.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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 ***************************************************** 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 -886.2923829587480 -886.2923829587480 n= 2 l= 0 -129.4182183149823 -129.4182183149823 n= 2 l= 1 -114.2308209209607 -120.0732223987095 n= 3 l= 0 -23.4240575887271 -23.4240575887271 n= 3 l= 1 -18.7133847306031 -19.7313202141274 n= 3 l= 2 -11.9594270437377 -12.1621443359177 n= 4 l= 0 -3.2472551720416 -3.2472551720416 n= 4 l= 1 -1.9427786617637 -2.1061377845606 n= 4 l= 2 -0.2366243416487 -0.2537453430881 n= 5 l= 0 -0.1599892469820 -0.1599892469820 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3038.1313319277469 Ekin = 5288.5148823604250 EHart = 2057.7329838389119 Exc = -143.6415742379736 Eec = -12255.5077920213025 Etot = Ekin + EHart + Exc + Eec Etot = -5052.9015000599393 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 22.2941723420 22.2941723420 L=0, dif of log deris for semi local = 321.0432807846 321.0432807846 L=1, dif of log deris for all electrons = 136.6141549507 183.3018439445 L=1, dif of log deris for semi local = 4743.9762605797 6161.0091515751 L=2, dif of log deris for all electrons = 0.0089933586 0.1798339291 L=2, dif of log deris for semi local = 0.0036307217 0.1380738463 L=3, dif of log deris for all electrons = 2.9509387244 4.5501955837 L=3, dif of log deris for semi local = 2.4225671271 3.4143996721 *********************************************************** ** Core electron densities for PCC ** ***********************************************************