*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 5 max.occupied.N 2 total.electron 5.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # 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 4 Blochl.projector.num 5 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 70 # 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 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.75 # 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 -6.6349982854678 -6.6349982854678 n= 2 l= 0 -0.3469627999433 -0.3469627999433 n= 2 l= 1 -0.1325221123215 -0.1326413056775 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14.0965038798216 Ekin = 24.5105347816423 EHart = 11.5620101725814 Exc = -3.7975993516790 Eec = -56.8768399759415 Etot = Ekin + EHart + Exc + Eec Etot = -24.6018943733967 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5.0129973094 5.0129973094 L=0, dif of log deris for semi local = 16.5810248343 16.5810248343 L=1, dif of log deris for all electrons = 0.0191067379 0.0233327623 L=1, dif of log deris for semi local = 0.0010601819 0.0009868112 L=2, dif of log deris for all electrons = 0.0000452303 0.0000523458 L=2, dif of log deris for semi local = 0.0000235292 0.0000235519 *********************************************************** ** Core electron densities for PCC ** ***********************************************************