*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Se_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Se_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 34 max.occupied.N 4 total.electron 34.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 0.500 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=largest_cutoff_vps local.origin.ratio 2.80 # 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 0.12 # default=1.0 pcc.ratio.origin 10.0 # 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 -3.000 # default=-3.000 (Hartree) search.UpperE 20.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.70 # 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 -458.9135394231155 -458.9135394231155 n= 2 l= 0 -58.9511329378093 -58.9511329378093 n= 2 l= 1 -51.3565832297257 -52.8885565874003 n= 3 l= 0 -7.8262770324829 -7.8262770324829 n= 3 l= 1 -5.5370664963772 -5.7524173238569 n= 3 l= 2 -1.9290910237467 -1.9618410858739 n= 4 l= 0 -0.6324614382708 -0.6324614382708 n= 4 l= 1 -0.2332004322288 -0.2469286760589 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1419.6656113401157 Ekin = 2491.7363245897036 EHart = 1037.9986596953534 Exc = -88.0520229234861 Eec = -5873.1772838651723 Etot = Ekin + EHart + Exc + Eec Etot = -2431.4943225036013 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 233.4481014992 233.4481014992 L=0, dif of log deris for semi local = 147.9530525669 147.9530525669 L=1, dif of log deris for all electrons = 0.4990219222 131.1136999604 L=1, dif of log deris for semi local = 3.1947660004 1855.0855774377 L=2, dif of log deris for all electrons = 0.0082357876 0.1228848307 L=2, dif of log deris for semi local = 0.0045763209 0.0120919214 L=3, dif of log deris for all electrons = 4.6666423637 4.6143031174 L=3, dif of log deris for semi local = 1.4221954262 1.3684012975 *********************************************************** ** Core electron densities for PCC ** ***********************************************************