*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ag_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ag_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 47 max.occupied.N 5 total.electron 47.0 valence.electron 17.0 # # 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 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # 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 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 0.20 # default=1.0 pcc.ratio.origin 5.5 # 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 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 -928.7705459007434 -928.7705459007434 n= 2 l= 0 -136.6482433310855 -136.6482433310855 n= 2 l= 1 -120.5857506056595 -127.0115005166086 n= 3 l= 0 -25.0370590288760 -25.0370590288760 n= 3 l= 1 -20.0645219728147 -21.1980921309653 n= 3 l= 2 -13.0250808301127 -13.2530762060879 n= 4 l= 0 -3.4785962114510 -3.4785962114510 n= 4 l= 1 -2.0856975300256 -2.2717707983190 n= 4 l= 2 -0.2627786814225 -0.2830669575777 n= 5 l= 0 -0.1618189653602 -0.1618189653602 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3201.8027219488545 Ekin = 5583.4191294264419 EHart = 2166.6275508345984 Exc = -148.9565278690025 Eec = -12924.9503949894206 Etot = Ekin + EHart + Exc + Eec Etot = -5323.8602425973831 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3.3127125878 3.3127125878 L=0, dif of log deris for semi local = 156.1318055014 156.1318055014 L=1, dif of log deris for all electrons = 0.0002880774 0.0481073528 L=1, dif of log deris for semi local = 1.1854585204 0.8915865531 L=2, dif of log deris for all electrons = 0.0116632853 0.0679330786 L=2, dif of log deris for semi local = 0.0057118859 0.0462277091 L=3, dif of log deris for all electrons = 11.9235676962 19.7761772052 L=3, dif of log deris for semi local = 9.9669133976 15.0791038333 *********************************************************** ** Core electron densities for PCC ** ***********************************************************