*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Os_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Os_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 76 max.occupied.N 6 total.electron 76.0 valence.electron 14.0 # # 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 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 6.0 # 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 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 60.000 # default=20.000 (Hartree) num.of.partition 6000 # default=300 matching.point.ratio 0.67 # 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 -2704.4648493972609 -2704.4648493972609 n= 2 l= 0 -470.1635470226497 -470.1635470226497 n= 2 l= 1 -394.0035608728447 -449.9962474105239 n= 3 l= 0 -109.3053301468187 -109.3053301468187 n= 3 l= 1 -88.1306994737163 -100.3315616397249 n= 3 l= 2 -70.4765664982180 -73.1152859663859 n= 4 l= 0 -23.0117609515841 -23.0117609515841 n= 4 l= 1 -16.3870222953615 -19.2594723045872 n= 4 l= 2 -9.7065499646031 -10.2370199780180 n= 4 l= 3 -1.8238802740003 -1.9257896108411 n= 5 l= 0 -3.3412856667236 -3.3412856667236 n= 5 l= 1 -1.7334003616378 -2.1836998649775 n= 5 l= 2 -0.2174864020404 -0.2554099827838 n= 6 l= 0 -0.2344069312856 -0.2344069312856 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10682.4628432872541 Ekin = 19852.3020758225903 EHart = 6771.4340598878534 Exc = -333.0580779012190 Eec = -43635.4850107879902 Etot = Ekin + EHart + Exc + Eec Etot = -17344.8069529787645 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.6393706692 0.6393706692 L=0, dif of log deris for semi local = 497.5202836270 497.5202836270 L=1, dif of log deris for all electrons = 596.3164286104 20678.4113911913 L=1, dif of log deris for semi local = 17228.9686505099 1991.4510327976 L=2, dif of log deris for all electrons = 231.5461331631 0.2000738589 L=2, dif of log deris for semi local = 298.9598029493 0.2174646014 L=3, dif of log deris for all electrons = 50.7275461908 377.2015169834 L=3, dif of log deris for semi local = 274.4333410871 15457.4913921202 *********************************************************** ** Core electron densities for PCC ** ***********************************************************