*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name In_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile In_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 49 max.occupied.N 5 total.electron 49.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.15 # default=1.0 pcc.ratio.origin 5.0 # 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 1200 # 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 -1017.4494695081780 -1017.4494695081780 n= 2 l= 0 -152.2273533442612 -152.2273533442612 n= 2 l= 1 -134.2668802660272 -141.9934326162430 n= 3 l= 0 -28.8690012858740 -28.8690012858740 n= 3 l= 1 -23.3367769227207 -24.7318393630024 n= 3 l= 2 -15.7149642790816 -16.0004739279945 n= 4 l= 0 -4.3766618999113 -4.3766618999113 n= 4 l= 1 -2.7824044958429 -3.0256435846494 n= 4 l= 2 -0.6651406030947 -0.6964844189776 n= 5 l= 0 -0.3000779632886 -0.3000779632886 n= 5 l= 1 -0.0885038408097 -0.0994361161595 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3562.3353458727092 Ekin = 6205.4590556355852 EHart = 2376.5239845457900 Exc = -159.0000152144639 Eec = -14314.2926431983742 Etot = Ekin + EHart + Exc + Eec Etot = -5891.3096182314630 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 82210.8215394639 82210.8215394639 L=0, dif of log deris for semi local = 409.1197574668 409.1197574668 L=1, dif of log deris for all electrons = 198657.9836328029 19.1507569646 L=1, dif of log deris for semi local = 2445.5759177862 2264.0659849852 L=2, dif of log deris for all electrons = 199.8323745514 33041.5446171778 L=2, dif of log deris for semi local = 55.4570315040 84395.8323704586 *********************************************************** ** Core electron densities for PCC ** ***********************************************************