*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ir_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ir_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 77 max.occupied.N 6 total.electron 77.0 valence.electron 15.0 # # 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 -2786.8767160006028 -2786.8767160006028 n= 2 l= 0 -486.6230515872749 -486.6230515872749 n= 2 l= 1 -406.4930503461796 -466.0051706985672 n= 3 l= 0 -113.7035695834011 -113.7035695834011 n= 3 l= 1 -91.4926164154555 -104.5131477521063 n= 3 l= 2 -73.3498026552513 -76.1590437936124 n= 4 l= 0 -24.1987027481692 -24.1987027481692 n= 4 l= 1 -17.2484710125675 -20.3344106537804 n= 4 l= 2 -10.3488021944027 -10.9199087777025 n= 4 l= 3 -2.1891730248220 -2.3024874005042 n= 5 l= 0 -3.5759350327982 -3.5759350327982 n= 5 l= 1 -1.8612969300897 -2.3614266199441 n= 5 l= 2 -0.2471009527359 -0.2914563916709 n= 6 l= 0 -0.2419290664464 -0.2419290664464 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11048.5829401110077 Ekin = 20602.2586154087840 EHart = 6988.5876027422300 Exc = -340.9969557914561 Eec = -45175.3159472314073 Etot = Ekin + EHart + Exc + Eec Etot = -17925.4666848718480 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.3206125156 0.3206125156 L=0, dif of log deris for semi local = 3397.3245212460 3397.3245212460 L=1, dif of log deris for all electrons = 297.2578782961 46.7106122675 L=1, dif of log deris for semi local = 5035.7707437614 3379.8826950086 L=2, dif of log deris for all electrons = 0.5222208465 65.9440786221 L=2, dif of log deris for semi local = 0.5671127274 70.3379264546 L=3, dif of log deris for all electrons = 194.5960901101 106395.1208171384 L=3, dif of log deris for semi local = 24224.0713233994 97136.3563288999 *********************************************************** ** Core electron densities for PCC ** ***********************************************************