*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy_PBE13_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy_PBE13_OC # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 66 max.occupied.N 6 total.electron 66.0 valence.electron 11.0 # # 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 0.900 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 1.70 # 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 0.8 # default=1.0 pcc.ratio.origin 8.0 # 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 -1967.3379164599023 -1967.3379164599023 n= 2 l= 0 -327.7530219798014 -327.7530219798014 n= 2 l= 1 -282.6007353365571 -311.9777348847966 n= 3 l= 0 -73.1833737333133 -73.1833737333133 n= 3 l= 1 -60.1433308383340 -66.2436249215551 n= 3 l= 2 -46.7847490149548 -48.1176338341789 n= 4 l= 0 -14.6885033819239 -14.6885033819239 n= 4 l= 1 -10.5720989882810 -11.9402067250420 n= 4 l= 2 -5.7729905760943 -6.0218168956598 n= 4 l= 3 -0.3223916157603 -0.3569575665144 n= 5 l= 0 -1.9352065409991 -1.9352065409991 n= 5 l= 1 -0.9943070807623 -1.1773391223077 n= 5 l= 2 -0.0811024374760 -0.0915634879474 n= 6 l= 0 -0.1566006927881 -0.1566006927881 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7505.0533235358052 Ekin = 13329.2791091488161 EHart = 4737.0900009119314 Exc = -260.7133867882019 Eec = -29969.6947616896541 Etot = Ekin + EHart + Exc + Eec Etot = -12164.0390384171078 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 6.1781588549 6.1781588549 L=0, dif of log deris for semi local = 1933.7615903963 1933.7615903963 L=1, dif of log deris for all electrons = 15280.9325693914 3648.6177231104 L=1, dif of log deris for semi local = 10895.8091113996 2460.9193378404 L=2, dif of log deris for all electrons = 74575002.4010866284 0.4282535295 L=2, dif of log deris for semi local = 73968.8590046430 1.0483320443 L=3, dif of log deris for all electrons = 58.1778559445 6.5629494778 L=3, dif of log deris for semi local = 181.8991600905 5658.5258894450 *********************************************************** ** Core electron densities for PCC ** ***********************************************************