*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Au_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Au_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 79 max.occupied.N 6 total.electron 79.0 valence.electron 17.0 # # 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 0.300 # 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 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 2.30 # 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 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 0.2 # 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 7.0 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 50.000 # 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 -2954.4575866179730 -2954.4575866179730 n= 2 l= 0 -520.3502739389648 -520.3502739389648 n= 2 l= 1 -432.0561733463092 -499.1669118931777 n= 3 l= 0 -122.7080367910002 -122.7080367910002 n= 3 l= 1 -98.3418955116682 -113.1444592216652 n= 3 l= 2 -79.1671755431103 -82.3434420518518 n= 4 l= 0 -26.5923527424376 -26.5923527424376 n= 4 l= 1 -18.9588644739635 -22.5058435707726 n= 4 l= 2 -11.5857528867024 -12.2447938253757 n= 4 l= 3 -2.8503084938502 -2.9886038760186 n= 5 l= 0 -3.9353253269356 -3.9353253269356 n= 5 l= 1 -2.0135973908617 -2.6127057138514 n= 5 l= 2 -0.2255369596472 -0.2803628276631 n= 6 l= 0 -0.2116927076349 -0.2116927076349 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11792.8079039699005 Ekin = 22153.2027013298430 EHart = 7444.7642829738279 Exc = -361.5398409376343 Eec = -48365.6620184597487 Etot = Ekin + EHart + Exc + Eec Etot = -19129.2348750937126 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.2937877164 2.2937877164 L=0, dif of log deris for semi local = 2.1522909151 2.1522909151 L=1, dif of log deris for all electrons = 0.8059862770 383.3330707252 L=1, dif of log deris for semi local = 6.7931252211 3218.2041405355 L=2, dif of log deris for all electrons = 0.0723148833 0.2650824916 L=2, dif of log deris for semi local = 0.0584493811 0.2342533615 L=3, dif of log deris for all electrons = 15729.0983404131 188.8593449558 L=3, dif of log deris for semi local = 44351.0300973484 119.1942617456 *********************************************************** ** Core electron densities for PCC ** ***********************************************************