*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nb_PBE13 Log.print OFF # ON|OFF System.UseRestartfile YES # NO|YES, default=NO System.Restartfile Nb_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 41 max.occupied.N 5 total.electron 41.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 8 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.1 # 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 11.0 # 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 30.000 # default=20.000 (Hartree) num.of.partition 1200 # 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 -690.0180853982895 -690.0180853982895 n= 2 l= 0 -96.5383914311426 -96.5383914311426 n= 2 l= 1 -85.1045666291365 -88.6170230784829 n= 3 l= 0 -16.1771131099494 -16.1771131099494 n= 3 l= 1 -12.6228984712793 -13.1916241083140 n= 3 l= 2 -7.2372711945027 -7.3429910112683 n= 4 l= 0 -2.2273564187095 -2.2273564187095 n= 4 l= 1 -1.3232603169496 -1.4011403178835 n= 4 l= 2 -0.1665250067072 -0.1729155302804 n= 5 l= 0 -0.1720015034149 -0.1720015034149 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2290.4579063234855 Ekin = 3962.7367824785447 EHart = 1568.5312914348160 Exc = -119.1764435692174 Eec = -9235.5699745536313 Etot = Ekin + EHart + Exc + Eec Etot = -3823.4783442094881 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.1877931663 0.1877931663 L=0, dif of log deris for semi local = 45.7579088972 45.7579088972 L=1, dif of log deris for all electrons = 0.1876060418 0.9210275512 L=1, dif of log deris for semi local = 1.4495680618 27.1016237041 L=2, dif of log deris for all electrons = 0.0867462644 0.6850251171 L=2, dif of log deris for semi local = 0.1332235232 1.0548607234 L=3, dif of log deris for all electrons = 4.5759723732 10.8017077008 L=3, dif of log deris for semi local = 100.7256214159 128.4710759569 *********************************************************** ** Core electron densities for PCC ** ***********************************************************