*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pt_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pt_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 78 max.occupied.N 6 total.electron 78.0 valence.electron 16.0 # # 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 0.500 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.15 # default=smallest_cutoff_vps local.origin.ratio 2.10 # 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 7.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.60 # 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 -2868.8969439503935 -2868.8969439503935 n= 2 l= 0 -503.1142921617339 -503.1142921617339 n= 2 l= 1 -419.1546670411121 -482.3720670651586 n= 3 l= 0 -118.0771871048129 -118.0771871048129 n= 3 l= 1 -94.8406495857986 -108.7310226714485 n= 3 l= 2 -76.1768324508852 -79.1659107610239 n= 4 l= 0 -25.3345514773071 -25.3345514773071 n= 4 l= 1 -18.0570286040002 -21.3625609002204 n= 4 l= 2 -10.9124371484223 -11.5257406345024 n= 4 l= 3 -2.4568191349790 -2.5821360560534 n= 5 l= 0 -3.6982650446879 -3.6982650446879 n= 5 l= 1 -1.8910921655761 -2.4338351652662 n= 5 l= 2 -0.2019516934267 -0.2496588022815 n= 6 l= 0 -0.2079456213222 -0.2079456213222 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11411.1887332370134 Ekin = 21358.5530639029384 EHart = 7217.8420129338301 Exc = -353.4455732065207 Eec = -46746.0566249740150 Etot = Ekin + EHart + Exc + Eec Etot = -18523.1071213437681 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 32.8813610902 32.8813610902 L=0, dif of log deris for semi local = 73984.1079602786 73984.1079602786 L=1, dif of log deris for all electrons = 1.1015954625 368494.6966964228 L=1, dif of log deris for semi local = 129.8247280445 269217.9391030293 L=2, dif of log deris for all electrons = 0.0337479905 0.1004419074 L=2, dif of log deris for semi local = 0.0387270084 0.1092665069 *********************************************************** ** Core electron densities for PCC ** ***********************************************************