*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 80 max.occupied.N 6 total.electron 80.0 valence.electron 18.0 # # 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 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 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # 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 0.2 # 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 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 0.67 # 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 -3041.8201022466810 -3041.8201022466810 n= 2 l= 0 -538.1218546306654 -538.1218546306654 n= 2 l= 1 -445.2865534983556 -516.4904462773601 n= 3 l= 0 -127.5832328771203 -127.5832328771203 n= 3 l= 1 -102.0348104977265 -117.7992707706425 n= 3 l= 2 -82.3381940695235 -85.7104248509283 n= 4 l= 0 -28.0078424987294 -28.0078424987294 n= 4 l= 1 -20.0015651717332 -23.8050467124926 n= 4 l= 2 -12.3956136089660 -13.1030580051191 n= 4 l= 3 -3.3788384985930 -3.5309814513897 n= 5 l= 0 -4.2910287595137 -4.2910287595137 n= 5 l= 1 -2.2417229439246 -2.9060684338016 n= 5 l= 2 -0.3287125505216 -0.3947627208049 n= 6 l= 0 -0.2499236877758 -0.2499236877758 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12191.5669909982771 Ekin = 22972.2169485766790 EHart = 7667.4766004213152 Exc = -369.5594948470716 Eec = -50018.4542422888117 Etot = Ekin + EHart + Exc + Eec Etot = -19748.3201881378882 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 474.7175211182 474.7175211182 L=0, dif of log deris for semi local = 493.9166354359 493.9166354359 L=1, dif of log deris for all electrons = 14.7868314801 0.0065409325 L=1, dif of log deris for semi local = 257.2030999188 17268.6021626903 L=2, dif of log deris for all electrons = 0.4399019010 0.6145746337 L=2, dif of log deris for semi local = 0.4516305687 0.6061373863 L=3, dif of log deris for all electrons = 703.9224708627 28.1036177454 L=3, dif of log deris for semi local = 1503.5354468945 193.6271632848 *********************************************************** ** Core electron densities for PCC ** ***********************************************************