*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name I_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile I_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 53 max.occupied.N 5 total.electron 53.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 0.600 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # 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 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # 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 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 -1208.8274666030848 -1208.8274666030848 n= 2 l= 0 -186.5888292072765 -186.5888292072765 n= 2 l= 1 -164.1463785691895 -175.0828257571002 n= 3 l= 0 -37.6123971455696 -37.6123971455696 n= 3 l= 1 -30.8066959578355 -32.8628606849329 n= 3 l= 2 -21.9895528923055 -22.4216618847226 n= 4 l= 0 -6.5863811816219 -6.5863811816219 n= 4 l= 1 -4.5263206495411 -4.9302743595581 n= 4 l= 2 -1.8031381269327 -1.8660377765267 n= 5 l= 0 -0.6415854449946 -0.6415854449946 n= 5 l= 1 -0.2501212572607 -0.2876318558267 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4359.3257232847236 Ekin = 7580.4257345404567 EHart = 2824.9608810721547 Exc = -176.3174234733614 Eec = -17355.8054770088092 Etot = Ekin + EHart + Exc + Eec Etot = -7126.7362848695593 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.5464811339 0.5464811339 L=0, dif of log deris for semi local = 10.3906421965 10.3906421965 L=1, dif of log deris for all electrons = 277.3730072136 2.9611842974 L=1, dif of log deris for semi local = 19.0382864004 1.4622972698 L=2, dif of log deris for all electrons = 9.4314198277 135191.7835807451 L=2, dif of log deris for semi local = 2.7212732151 209.7589416522 L=3, dif of log deris for all electrons = 0.2557564316 0.1823065770 L=3, dif of log deris for semi local = 0.1094282558 0.0460612253 *********************************************************** ** Core electron densities for PCC ** ***********************************************************