*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Lu_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Lu_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 71 max.occupied.N 6 total.electron 71.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # default=2000 # # SCF # scf.maxIter 70 # 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-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 1.90 # 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 60 # 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 0.482 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 0.67 # default=0.67 PAO.potential.charge 1.0 # 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 -2314.9834227480642 -2314.9834227480642 n= 2 l= 0 -393.5037067469551 -393.5037067469551 n= 2 l= 1 -334.7884026498623 -375.6719190090031 n= 3 l= 0 -89.1179148588819 -89.1179148588819 n= 3 l= 1 -72.4950385118941 -81.2116659593107 n= 3 l= 2 -57.1086994044121 -59.0089346547970 n= 4 l= 0 -17.7215895456537 -17.7215895456537 n= 4 l= 1 -12.5171679755754 -14.4993564697752 n= 4 l= 2 -6.8445770092477 -7.2057078477577 n= 4 l= 3 -0.3055209816997 -0.3606638528477 n= 5 l= 0 -2.2203363374099 -2.2203363374099 n= 5 l= 1 -1.0813176267694 -1.3317301363311 n= 5 l= 2 -0.0583522150640 -0.0696156342636 n= 6 l= 0 -0.1709309072728 -0.1709309072728 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8971.7924696516093 Ekin = 16410.8447694761344 EHart = 5747.8610595765622 Exc = -299.4621787528257 Eec = -36489.1180961724822 Etot = Ekin + EHart + Exc + Eec Etot = -14629.8744458726105 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 98.6743562692 98.6743562692 L=0, dif of log deris for semi local = 2077.6852236130 2077.6852236130 L=1, dif of log deris for all electrons = 85074.3865262855 891.5167100294 L=1, dif of log deris for semi local = 3035.7663859873 1627.0693965560 L=2, dif of log deris for all electrons = 433.8892417659 0.0176955523 L=2, dif of log deris for semi local = 2206.8644381033 0.0457744852 L=3, dif of log deris for all electrons = 15954317.4412396960 119.1477074701 L=3, dif of log deris for semi local = 46370.7666253508 11.5315731428 *********************************************************** ** Core electron densities for PCC ** ***********************************************************