*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name S_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile S_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 16 max.occupied.N 3 total.electron 16.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # 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 0.800 # 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 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 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 0.10 # default=1.0 pcc.ratio.origin 9.00 # 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 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 40.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.70 # 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 -88.3539514455946 -88.3539514455946 n= 2 l= 0 -7.7730125625081 -7.7730125625081 n= 2 l= 1 -5.7313335114325 -5.7776886294965 n= 3 l= 0 -0.6334000831419 -0.6334000831419 n= 3 l= 1 -0.2561761340053 -0.2592493590377 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -229.0786455913623 Ekin = 400.7440399229872 EHart = 177.3557737208828 Exc = -25.4442753952490 Eec = -951.7118080413246 Etot = Ekin + EHart + Exc + Eec Etot = -399.0562697927037 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0347334647 0.0347334647 L=0, dif of log deris for semi local = 0.1638375317 0.1638375317 L=1, dif of log deris for all electrons = 0.0435687048 0.0164974383 L=1, dif of log deris for semi local = 0.1583257963 0.0683080879 L=2, dif of log deris for all electrons = 1.6417864198 1.8867392798 L=2, dif of log deris for semi local = 13.2781726711 15.9964010932 *********************************************************** ** Core electron densities for PCC ** ***********************************************************