*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Re_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Re_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 75 max.occupied.N 6 total.electron 75.0 valence.electron 15.0 # # 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 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-15 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 2.10 # 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 6.0 # 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 6000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # 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 -2622.1344869212689 -2622.1344869212689 n= 2 l= 0 -453.9012016766075 -453.9012016766075 n= 2 l= 1 -381.7904381797490 -434.4435506174297 n= 3 l= 0 -105.0040331990888 -105.0040331990888 n= 3 l= 1 -84.8628344873795 -96.2923383655808 n= 3 l= 2 -67.6660691547519 -70.1431971755817 n= 4 l= 0 -21.8820661747127 -21.8820661747127 n= 4 l= 1 -15.5782036547352 -18.2427763813236 n= 4 l= 2 -9.0925917317595 -9.5838112122937 n= 4 l= 3 -1.4687550842847 -1.5598544056606 n= 5 l= 0 -3.0981481588373 -3.0981481588373 n= 5 l= 1 -1.6001194157811 -1.9996461618495 n= 5 l= 2 -0.1805674968372 -0.2122412296024 n= 6 l= 0 -0.2180677460974 -0.2180677460974 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10321.5163641623585 Ekin = 19112.0059511723812 EHart = 6558.4045873853393 Exc = -329.6693498138920 Eec = -42121.8405945463164 Etot = Ekin + EHart + Exc + Eec Etot = -16781.0994058024880 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 83.1036783589 83.1036783589 L=0, dif of log deris for semi local = 804.9207181149 804.9207181149 L=1, dif of log deris for all electrons = 221.7207401240 12866475.8665814921 L=1, dif of log deris for semi local = 1936.4769604033 12683407.9846414737 L=2, dif of log deris for all electrons = 0.0240133101 0.0049837668 L=2, dif of log deris for semi local = 0.0477032934 0.0063558911 *********************************************************** ** Core electron densities for PCC ** ***********************************************************