*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be_PBE19_1s Log.print Off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be_PBE19_1s # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 4 max.occupied.N 2 total.electron 4.0 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # 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 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, 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 0.50 # default=smallest_cutoff_vps local.origin.ratio 5.00 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -5.0 # 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 off # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 5.00 # 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 60.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.65 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** 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 -4.4983260404316 -4.4983260404316 n= 2 l= 0 -0.2590218451297 -0.2590218451297 n= 2 l= 1 -0.1144033426943 -0.1144654758646 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7.3227447777824 Ekin = 12.4801120301581 EHart = 5.8636335141863 Exc = -2.2612014328274 Eec = -28.6521939306149 Etot = Ekin + EHart + Exc + Eec Etot = -12.5696498190979 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 495.9495453344 495.9495453344 L=0, dif of log deris for semi local = 231.9873785865 231.9873785865 L=1, dif of log deris for all electrons = 0.6309887141 0.7328073921 L=1, dif of log deris for semi local = 0.1174729909 0.1300916482 L=2, dif of log deris for all electrons = 0.0000000466 0.0000000762 L=2, dif of log deris for semi local = 0.0000003298 0.0000003298