*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Te_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Te_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 52 max.occupied.N 5 total.electron 52.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 7 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.4 # default=1.0 pcc.ratio.origin 8.0 # 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 3000 # 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 -1158.9467416112275 -1158.9467416112275 n= 2 l= 0 -177.5703157592597 -177.5703157592597 n= 2 l= 1 -156.3672266672372 -166.4162854431597 n= 3 l= 0 -35.2927022132712 -35.2927022132712 n= 3 l= 1 -28.8363879874684 -30.7077084477492 n= 3 l= 2 -20.3305146337842 -20.7216110293219 n= 4 l= 0 -5.9961533640918 -5.9961533640918 n= 4 l= 1 -4.0614789413891 -4.4202399728460 n= 4 l= 2 -1.4936214278546 -1.5474847516599 n= 5 l= 0 -0.5587748285834 -0.5587748285834 n= 5 l= 1 -0.2121310139058 -0.2419830799057 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4150.5317453331418 Ekin = 7216.7393841121420 EHart = 2708.1986572900501 Exc = -170.8844581254327 Eec = -16557.0174273952653 Etot = Ekin + EHart + Exc + Eec Etot = -6802.9638441185061 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 20.1595919627 20.1595919627 L=0, dif of log deris for semi local = 729.7476234754 729.7476234754 L=1, dif of log deris for all electrons = 2.1978010709 222.7277865765 L=1, dif of log deris for semi local = 1.0827557770 28312.1994097216 L=2, dif of log deris for all electrons = 793.1551005552 10.1124182879 L=2, dif of log deris for semi local = 2429.1014036443 1827.2754428155 L=3, dif of log deris for all electrons = 0.3213009834 0.2902354554 L=3, dif of log deris for semi local = 0.3453990096 0.2589118392 *********************************************************** ** Core electron densities for PCC ** ***********************************************************