*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Br_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Br_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 35 max.occupied.N 4 total.electron 35.0 valence.electron 7.0 # # 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 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 0.500 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # 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 20 # 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 4 # 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 20.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.70 # 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 -488.7209254530325 -488.7209254530325 n= 2 l= 0 -63.5634207853837 -63.5634207853837 n= 2 l= 1 -55.5013073648184 -57.2438670165429 n= 3 l= 0 -8.7251027821914 -8.7251027821914 n= 3 l= 1 -6.2764623100182 -6.5270608936685 n= 3 l= 2 -2.4230332386090 -2.4627582533337 n= 4 l= 0 -0.7361488419189 -0.7361488419189 n= 4 l= 1 -0.2807042583240 -0.2988364025219 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1526.0150975920253 Ekin = 2676.7722654148065 EHart = 1109.6424235235193 Exc = -92.3819162424609 Eec = -6302.2160047834868 Etot = Ekin + EHart + Exc + Eec Etot = -2608.1832320876219 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.1235336829 0.1235336829 L=0, dif of log deris for semi local = 3.5323749044 3.5323749044 L=1, dif of log deris for all electrons = 0.2015419037 0.0070837705 L=1, dif of log deris for semi local = 18.8432214061 0.0472782589 L=2, dif of log deris for all electrons = 0.0174281296 0.0047492578 L=2, dif of log deris for semi local = 0.0157822970 0.0084209999 L=3, dif of log deris for all electrons = 0.0352388868 0.0365583806 L=3, dif of log deris for semi local = 0.0034362590 0.0035346285 *********************************************************** ** Core electron densities for PCC ** ***********************************************************