*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name N_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile N_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 7 max.occupied.N 2 total.electron 7.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 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 0.14 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 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 -14.1334049532853 -14.1334049532853 n= 2 l= 0 -0.6826098223454 -0.6826098223454 n= 2 l= 1 -0.2602616156540 -0.2609638115886 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -30.4138676921253 Ekin = 54.3240587834010 EHart = 25.8810320217116 Exc = -6.5628206292464 Eec = -128.0918465796712 Etot = Ekin + EHart + Exc + Eec Etot = -54.4495764038050 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 797694.0093276615 797694.0093276615 L=0, dif of log deris for semi local = 702885.1408654860 702885.1408654860 L=1, dif of log deris for all electrons = 0.0017667607 0.0024243915 L=1, dif of log deris for semi local = 0.0028842566 0.0032704551 L=2, dif of log deris for all electrons = 0.0000005459 0.0000008615 L=2, dif of log deris for semi local = 0.0000000083 0.0000000084 *********************************************************** ** Core electron densities for PCC ** ***********************************************************