*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zr_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zr_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 40 max.occupied.N 5 total.electron 40.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 70 # 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 0.800 # 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 7 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.1 # 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 9.0 # 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 30.000 # default=20.000 (Hartree) num.of.partition 1200 # 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 -653.9012881249539 -653.9012881249539 n= 2 l= 0 -90.5471631477749 -90.5471631477749 n= 2 l= 1 -79.7502259524245 -82.8990740102029 n= 3 l= 0 -14.8301545028233 -14.8301545028233 n= 3 l= 1 -11.4793327396915 -11.9804209018180 n= 3 l= 2 -6.3566825087182 -6.4480793459765 n= 4 l= 0 -1.9957551448542 -1.9957551448542 n= 4 l= 1 -1.1677591409907 -1.2327050099079 n= 4 l= 2 -0.1293649272594 -0.1340577425016 n= 5 l= 0 -0.1630316551090 -0.1630316551090 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2152.6905703593716 Ekin = 3726.6660111302467 EHart = 1483.3500029768197 Exc = -114.4503109728729 Eec = -8697.5121753264575 Etot = Ekin + EHart + Exc + Eec Etot = -3601.9464721922641 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0384988358 0.0384988358 L=0, dif of log deris for semi local = 39.3381653613 39.3381653613 L=1, dif of log deris for all electrons = 23171.3860468683 286162.1933766875 L=1, dif of log deris for semi local = 35129.9193920164 265333.9906839845 L=2, dif of log deris for all electrons = 0.0765596127 0.0579800074 L=2, dif of log deris for semi local = 0.1714527120 0.1172085808 L=3, dif of log deris for all electrons = 3.9552011342 3.9631761581 L=3, dif of log deris for semi local = 7.4228390081 7.6539660210 *********************************************************** ** Core electron densities for PCC ** ***********************************************************