*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zn_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zn_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 30 max.occupied.N 4 total.electron 30.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.40 # 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 0.5 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 2200 # 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 -349.6310985176766 -349.6310985176766 n= 2 l= 0 -42.4997571133062 -42.4997571133062 n= 2 l= 1 -36.5546652908124 -37.4305679372701 n= 3 l= 0 -4.7402385406762 -4.7402385406762 n= 3 l= 1 -3.0227053303349 -3.1351061710195 n= 3 l= 2 -0.3654917858709 -0.3785417598466 n= 4 l= 0 -0.2196454664724 -0.2196454664724 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1038.3307811931613 Ekin = 1831.1216115792449 EHart = 779.6845832872087 Exc = -71.6002871911628 Eec = -4336.0067431685757 Etot = Ekin + EHart + Exc + Eec Etot = -1796.8008354932849 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 25293.0825004396 25293.0825004396 L=0, dif of log deris for semi local = 19676.2641231099 19676.2641231099 L=1, dif of log deris for all electrons = 0.3007172596 0.0305003265 L=1, dif of log deris for semi local = 0.1079212919 0.0172946494 L=2, dif of log deris for all electrons = 149.1946827094 6.4084592356 L=2, dif of log deris for semi local = 2759.8807007294 7228.0330214944 L=3, dif of log deris for all electrons = 0.0136231813 0.0140571846 L=3, dif of log deris for semi local = 0.0110427100 0.0110338238 *********************************************************** ** Core electron densities for PCC ** ***********************************************************