*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.500 # 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 3 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 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 0.8 # 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 7.5 # 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 20.000 # default=20.000 (Hartree) num.of.partition 300 # 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 -430.1003211118532 -430.1003211118532 n= 2 l= 0 -54.5373545272985 -54.5373545272985 n= 2 l= 1 -47.3878920864046 -48.7293251795678 n= 3 l= 0 -6.9766533957233 -6.9766533957233 n= 3 l= 1 -4.8405023708388 -5.0247071878966 n= 3 l= 2 -1.4753746467297 -1.5020467237788 n= 4 l= 0 -0.5306173402008 -0.5306173402008 n= 4 l= 1 -0.1865642408420 -0.1965491681490 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1317.6989501903040 Ekin = 2314.5699105028229 EHart = 969.3041035832177 Exc = -83.9495411320165 Eec = -5462.0196395427674 Etot = Ekin + EHart + Exc + Eec Etot = -2262.0951665887433 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7756.6706352211 7756.6706352211 L=0, dif of log deris for semi local = 34327.1428458685 34327.1428458685 L=1, dif of log deris for all electrons = 10.5233550097 4.7818293124 L=1, dif of log deris for semi local = 1227.5497316268 89.3653810860 L=2, dif of log deris for all electrons = 1729.9109661793 1265.6752148284 L=2, dif of log deris for semi local = 796.1813384561 788.6677544278 *********************************************************** ** Core electron densities for PCC ** ***********************************************************