*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name In_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile In_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 49 max.occupied.N 5 total.electron 49.0 valence.electron 13.0 # # 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 0.400 # 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 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.15 # default=1.0 pcc.ratio.origin 5.0 # 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 1200 # 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 -1017.2746585452276 -1017.2746585452276 n= 2 l= 0 -152.1954062186696 -152.1954062186696 n= 2 l= 1 -134.2341244092228 -141.9551645621747 n= 3 l= 0 -28.8433729621495 -28.8433729621495 n= 3 l= 1 -23.3238404759949 -24.7176022181422 n= 3 l= 2 -15.7248036451273 -16.0102044211267 n= 4 l= 0 -4.3732577973575 -4.3732577973575 n= 4 l= 1 -2.7781737961500 -3.0245633226049 n= 4 l= 2 -0.6679897277371 -0.6995721522346 n= 5 l= 0 -0.3103918978712 -0.3103918978712 n= 5 l= 1 -0.0949536748749 -0.1065716062101 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3561.7081935670903 Ekin = 6204.2973078146497 EHart = 2376.3029611594957 Exc = -155.0883389191755 Eec = -14312.9433162242785 Etot = Ekin + EHart + Exc + Eec Etot = -5887.4313861693090 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3.4450395679 3.4450395679 L=0, dif of log deris for semi local = 0.7533828987 0.7533828987 L=1, dif of log deris for all electrons = 47.5163144989 4562.2038567257 L=1, dif of log deris for semi local = 2020.5267352299 8757.7203795281 L=2, dif of log deris for all electrons = 190430.1519911004 300.1533730008 L=2, dif of log deris for semi local = 175933.5548737461 97.1991733265 *********************************************************** ** Core electron densities for PCC ** ***********************************************************