*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Y_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Y_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 39 max.occupied.N 5 total.electron 39.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 0.600 # 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 7 Blochl.projector.num 4 # 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 -2.5 # 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 0.1 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 5 # default=7 radial.cutoff.pao 11.0 # 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 30.000 # 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 -618.7550928724311 -618.7550928724311 n= 2 l= 0 -84.7425750807779 -84.7425750807779 n= 2 l= 1 -74.5574352276166 -77.3725942273273 n= 3 l= 0 -13.5182922667557 -13.5182922667557 n= 3 l= 1 -10.3640495566287 -10.8038970692198 n= 3 l= 2 -5.5012090503156 -5.5797315500147 n= 4 l= 0 -1.7570550889767 -1.7570550889767 n= 4 l= 1 -1.0048433122753 -1.0580653428927 n= 4 l= 2 -0.0904091883185 -0.0935633548541 n= 5 l= 0 -0.1506300805390 -0.1506300805390 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2018.8266342600793 Ekin = 3498.7196842086855 EHart = 1401.9633156362956 Exc = -110.0535739314790 Eec = -8178.6985257099532 Etot = Ekin + EHart + Exc + Eec Etot = -3388.0690997964512 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 151.4580874392 151.4580874392 L=0, dif of log deris for semi local = 4141.8031781777 4141.8031781777 L=1, dif of log deris for all electrons = 6650.9193786888 1451.4144132128 L=1, dif of log deris for semi local = 14671.3837524764 2914.2219811784 L=2, dif of log deris for all electrons = 0.0442527401 1224.8844479026 L=2, dif of log deris for semi local = 0.0397619072 1803.0380270673 L=3, dif of log deris for all electrons = 36.3087032788 33.2185777463 L=3, dif of log deris for semi local = 12.8418177201 11.4268353766 *********************************************************** ** Core electron densities for PCC ** ***********************************************************