*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pr_PBE19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pr_PBE19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 59 max.occupied.N 6 total.electron 59.0 valence.electron 13.0 # # 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 4 # 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 3.00 # 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 1.5 # 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 -1533.4820142361518 -1533.4820142361518 n= 2 l= 0 -246.6705930186632 -246.6705930186632 n= 2 l= 1 -215.5935246779432 -233.2991060232216 n= 3 l= 0 -53.2196644054479 -53.2196644054479 n= 3 l= 1 -43.9864421448418 -47.4945452155005 n= 3 l= 2 -33.1779749700297 -33.9346635020478 n= 4 l= 0 -10.5775408554084 -10.5775408554084 n= 4 l= 1 -7.6747771071820 -8.4297647741444 n= 4 l= 2 -4.0024947904926 -4.1350579896630 n= 4 l= 3 -0.0410692805527 -0.0535607983556 n= 5 l= 0 -1.4307553743613 -1.4307553743613 n= 5 l= 1 -0.7581946128411 -0.8603427838982 n= 6 l= 0 -0.1271663654523 -0.1271663654523 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5718.7357131702556 Ekin = 9929.4311884835388 EHart = 3585.3989735689861 Exc = -214.3462061779789 Eec = -22540.4747504692205 Etot = Ekin + EHart + Exc + Eec Etot = -9239.9907945946743 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 29245.0565048990 29245.0565048990 L=0, dif of log deris for semi local = 28278.6773920838 28278.6773920838 L=1, dif of log deris for all electrons = 500.5136873999 17666.4852352848 L=1, dif of log deris for semi local = 179.2773881885 51730.5137163330 L=2, dif of log deris for all electrons = 0.2330169099 2.8097859579 L=2, dif of log deris for semi local = 4.0776581121 5.8497483894 L=3, dif of log deris for all electrons = 8175.6333305319 11492.0689935115 L=3, dif of log deris for semi local = 13205.6957180170 2742.0453500069 *********************************************************** ** Core electron densities for PCC ** ***********************************************************