*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ti_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ti_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 22 max.occupied.N 4 total.electron 22.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.3 # 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 0.600 # 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 7 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -3.0 # 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 0.10 # 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 44.000 # default=20.000 (Hartree) num.of.partition 1200 # 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 -178.7683938527202 -178.7683938527202 n= 2 l= 0 -19.7093067265228 -19.7093067265228 n= 2 l= 1 -16.2379388413728 -16.4498185511302 n= 3 l= 0 -2.2987612863189 -2.2987612863189 n= 3 l= 1 -1.4183031932260 -1.4424438933769 n= 3 l= 2 -0.1553950953317 -0.1570854999351 n= 4 l= 0 -0.1641096107312 -0.1641096107312 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -508.8391369851706 Ekin = 862.0978959420809 EHart = 357.1376081870777 Exc = -41.9434700449554 Eec = -2031.0024768768587 Etot = Ekin + EHart + Exc + Eec Etot = -853.7104427926556 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.4354367187 0.4354367187 L=0, dif of log deris for semi local = 1148.5069144898 1148.5069144898 L=1, dif of log deris for all electrons = 1.0252538295 0.3642243863 L=1, dif of log deris for semi local = 29.3771791140 40.9374738873 L=2, dif of log deris for all electrons = 0.2918145132 0.3888426540 L=2, dif of log deris for semi local = 8323.3208244390 3200.8836946913 L=3, dif of log deris for all electrons = 0.0893594041 0.0162465000 L=3, dif of log deris for semi local = 0.1378139947 0.0531842749 *********************************************************** ** Core electron densities for PCC ** ***********************************************************