*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cd_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cd_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 48 max.occupied.N 5 total.electron 48.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 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 on # ON|OFF pcc.ratio 0.7 # 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 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 1200 # 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 -972.4735771353562 -972.4735771353562 n= 2 l= 0 -144.2711219137632 -144.2711219137632 n= 2 l= 1 -127.2870901383255 -134.3394428054678 n= 3 l= 0 -26.8740486511016 -26.8740486511016 n= 3 l= 1 -21.6282366283884 -22.8871968076711 n= 3 l= 2 -14.2997939032149 -14.5553464876728 n= 4 l= 0 -3.8757608387923 -3.8757608387923 n= 4 l= 1 -2.3847660771448 -2.5978386331288 n= 4 l= 2 -0.4173491649238 -0.4427412588999 n= 5 l= 0 -0.2077641302813 -0.2077641302813 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3377.3544126825254 Ekin = 5889.3613737767664 EHart = 2271.9997929742094 Exc = -153.8183175846363 Eec = -13610.9050084653463 Etot = Ekin + EHart + Exc + Eec Etot = -5603.3621592990066 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 9.0481486758 9.0481486758 L=0, dif of log deris for semi local = 22.4196240170 22.4196240170 L=1, dif of log deris for all electrons = 25.1810467833 3.0698695111 L=1, dif of log deris for semi local = 3.0020785470 0.1076015215 L=2, dif of log deris for all electrons = 0.1319155398 0.0114614451 L=2, dif of log deris for semi local = 0.2161116548 0.1137514137 *********************************************************** ** Core electron densities for PCC ** ***********************************************************