*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tc_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tc_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 43 max.occupied.N 5 total.electron 43.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 0.400 # 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 3 # 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 2.00 # 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 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 3200 # 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 -765.3022948555551 -765.3022948555551 n= 2 l= 0 -109.0091898196095 -109.0091898196095 n= 2 l= 1 -96.1884354764374 -100.5237886719017 n= 3 l= 0 -18.8787602635915 -18.8787602635915 n= 3 l= 1 -14.8901695011216 -15.6147666396868 n= 3 l= 2 -8.9680979119080 -9.1071959934109 n= 4 l= 0 -2.5751042431515 -2.5751042431515 n= 4 l= 1 -1.5204020949237 -1.6268793795566 n= 4 l= 2 -0.1592700094196 -0.1687171575419 n= 5 l= 0 -0.1532373580117 -0.1532373580117 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2574.1376920401899 Ekin = 4464.7100051984744 EHart = 1754.9113600952799 Exc = -128.3088333473181 Eec = -10382.0325669990543 Etot = Ekin + EHart + Exc + Eec Etot = -4290.7200350526182 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 45962.3207368683 45962.3207368683 L=0, dif of log deris for semi local = 20855.6331039582 20855.6331039582 L=1, dif of log deris for all electrons = 1003.0769698539 1146859.9103224750 L=1, dif of log deris for semi local = 964.8717666392 1688.4820984657 L=2, dif of log deris for all electrons = 0.2572078240 0.0007101856 L=2, dif of log deris for semi local = 0.1917460005 0.0002489602 *********************************************************** ** Core electron densities for PCC ** ***********************************************************