*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 60 max.occupied.N 6 total.electron 60.0 valence.electron 14.0 # # 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 1.80 # 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 2.0 # 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 -1590.1312921126223 -1590.1312921126223 n= 2 l= 0 -256.9157616800059 -256.9157616800059 n= 2 l= 1 -224.0551664851678 -243.0965335103910 n= 3 l= 0 -55.7056782023391 -55.7056782023391 n= 3 l= 1 -45.9965931945809 -49.7962687434583 n= 3 l= 2 -34.8541361543490 -35.6744294115974 n= 4 l= 0 -11.0687622924386 -11.0687622924386 n= 4 l= 1 -8.0144715093283 -8.8378619625449 n= 4 l= 2 -4.1973282778142 -4.3425307029552 n= 4 l= 3 -0.0485170015583 -0.0630333703613 n= 5 l= 0 -1.4763325691041 -1.4763325691041 n= 5 l= 1 -0.7731543747693 -0.8833791052053 n= 6 l= 0 -0.1286313538384 -0.1286313538384 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5970.7784265544524 Ekin = 10453.0492213554662 EHart = 3747.4232958908083 Exc = -221.5656175475141 Eec = -23630.7885207795334 Etot = Ekin + EHart + Exc + Eec Etot = -9651.8816210807727 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 16833.2891895768 16833.2891895768 L=0, dif of log deris for semi local = 13288.6418527902 13288.6418527902 L=1, dif of log deris for all electrons = 1819.8246848258 103836.5367132672 L=1, dif of log deris for semi local = 503.1952114983 152883.5206402777 L=2, dif of log deris for all electrons = 17.3012545321 0.8756980181 L=2, dif of log deris for semi local = 0.0106254844 0.0021773379 L=3, dif of log deris for all electrons = 672.3845032158 34329.0578569888 L=3, dif of log deris for semi local = 1164.9244460156 1803.6030486874 *********************************************************** ** Core electron densities for PCC ** ***********************************************************