*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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-13 # default=1.0e-9 # # Pseudo-potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 3 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 70 # 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 0.8 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.5 # 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 20.000 # default=20.000 (Hartree) num.of.partition 300 # default=300 matching.point.ratio 0.75 # 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 -429.3834898448177 -429.3834898448177 n= 2 l= 0 -54.4541250888845 -54.4541250888845 n= 2 l= 1 -47.3683016435865 -48.7072947648780 n= 3 l= 0 -6.9477106506157 -6.9477106506157 n= 3 l= 1 -4.8309884160615 -5.0156932440115 n= 3 l= 2 -1.4843780571142 -1.5111212405259 n= 4 l= 0 -0.5382498915489 -0.5382498915489 n= 4 l= 1 -0.1920302524277 -0.2023652719838 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1315.9830749321643 Ekin = 2310.6586993251171 EHart = 969.0966727470078 Exc = -80.6831431463533 Eec = -5457.9518489500406 Etot = Ekin + EHart + Exc + Eec Etot = -2258.8796200242691 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.6504883404 1.6504883404 L=0, dif of log deris for semi local = 30.0556820933 30.0556820933 L=1, dif of log deris for all electrons = 1408.4086668157 7.2601129375 L=1, dif of log deris for semi local = 3917.7186809981 767.4631085846 L=2, dif of log deris for all electrons = 1988.4143601155 2890.4319998531 L=2, dif of log deris for semi local = 1934.0759480938 2003.9003582643 *********************************************************** ** Core electron densities for PCC ** ***********************************************************