*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ga_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ga_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 31 max.occupied.N 4 total.electron 31.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 50 # 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 0.700 # 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 1.80 # 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 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 0.5 # 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # 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 -375.4809564054306 -375.4809564054306 n= 2 l= 0 -46.3133968974557 -46.3133968974557 n= 2 l= 1 -39.9853866085863 -41.0000167759422 n= 3 l= 0 -5.4324042697772 -5.4324042697772 n= 3 l= 1 -3.5820596334989 -3.7150413909862 n= 3 l= 2 -0.6935040162139 -0.7103988912391 n= 4 l= 0 -0.3281698988326 -0.3281698988326 n= 4 l= 1 -0.0931231232386 -0.0973646513919 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1127.0721265946133 Ekin = 1984.7483842508802 EHart = 840.2552088342857 Exc = -75.6225910037288 Eec = -4694.2859244383744 Etot = Ekin + EHart + Exc + Eec Etot = -1944.9049223569373 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 19.9127332607 19.9127332607 L=0, dif of log deris for semi local = 40.1948045345 40.1948045345 L=1, dif of log deris for all electrons = 4.4406110275 0.2307046769 L=1, dif of log deris for semi local = 91704.2475983550 40.1097453409 L=2, dif of log deris for all electrons = 1.0724026992 0.6014220413 L=2, dif of log deris for semi local = 12605.8604127463 33181.1240330769 L=3, dif of log deris for all electrons = 0.0095976595 0.0099167494 L=3, dif of log deris for semi local = 0.0045411116 0.0046224948 *********************************************************** ** Core electron densities for PCC ** ***********************************************************