*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sc_PBE13 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sc_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 21 max.occupied.N 4 total.electron 21.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # 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 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 -161.4580847396745 -161.4580847396745 n= 2 l= 0 -17.4118556050149 -17.4118556050149 n= 2 l= 1 -14.1965400639211 -14.3669236634761 n= 3 l= 0 -2.0200875753818 -2.0200875753818 n= 3 l= 1 -1.2279250219659 -1.2466334783153 n= 3 l= 2 -0.1180321821233 -0.1191398942896 n= 4 l= 0 -0.1536770722534 -0.1536770722534 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -455.3200627058909 Ekin = 770.9052705903462 EHart = 320.2013014905679 Exc = -38.8872371556045 Eec = -1816.3857526108254 Etot = Ekin + EHart + Exc + Eec Etot = -764.1664176855159 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.9559756719 1.9559756719 L=0, dif of log deris for semi local = 837.0902388865 837.0902388865 L=1, dif of log deris for all electrons = 0.9584330078 46.5186051237 L=1, dif of log deris for semi local = 1725.1663354890 6025.1671083446 L=2, dif of log deris for all electrons = 3827.0752165145 7149.9935999753 L=2, dif of log deris for semi local = 17068.4655295169 14983.3557246842 L=3, dif of log deris for all electrons = 0.0063004956 0.0326313741 L=3, dif of log deris for semi local = 0.0995174515 0.1045399669 *********************************************************** ** Core electron densities for PCC ** ***********************************************************