*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Lu_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Lu_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 71 max.occupied.N 6 total.electron 71.0 valence.electron 11.0 # # 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 70 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # 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 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 0.482 # default=1.0 pcc.ratio.origin 6.0 # 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 4000 # 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 -2316.0664437824853 -2316.0664437824853 n= 2 l= 0 -393.6269973289874 -393.6269973289874 n= 2 l= 1 -334.7237626206356 -375.6008880104986 n= 3 l= 0 -89.1226836408363 -89.1226836408363 n= 3 l= 1 -72.4728905917351 -81.1844534993076 n= 3 l= 2 -57.1067872236013 -59.0061668887093 n= 4 l= 0 -17.7009987426475 -17.7009987426475 n= 4 l= 1 -12.4899457767498 -14.4790919230998 n= 4 l= 2 -6.8355365001488 -7.1977040182870 n= 4 l= 3 -0.3113918116232 -0.3666542380646 n= 5 l= 0 -2.2276366704156 -2.2276366704156 n= 5 l= 1 -1.0846576253306 -1.3374907023023 n= 5 l= 2 -0.0642787122804 -0.0758374203489 n= 6 l= 0 -0.1763379853404 -0.1763379853404 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8973.5090921182673 Ekin = 16419.1487823117277 EHart = 5748.2689936153492 Exc = -294.8671438389072 Eec = -36497.8130246773435 Etot = Ekin + EHart + Exc + Eec Etot = -14625.2623925891730 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 34.4483262010 34.4483262010 L=0, dif of log deris for semi local = 959.9901596843 959.9901596843 L=1, dif of log deris for all electrons = 21430.9791489569 20712.7929308446 L=1, dif of log deris for semi local = 18201.6097937427 1747.8831021341 L=2, dif of log deris for all electrons = 9571.3280854790 0.0147150157 L=2, dif of log deris for semi local = 12450.2224831685 0.0482883374 L=3, dif of log deris for all electrons = 268.8215513904 34.5129841019 L=3, dif of log deris for semi local = 96.4567164931 4.9737627349 *********************************************************** ** Core electron densities for PCC ** ***********************************************************