*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 8 max.ocupied.N 2 total.electron 8.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.200 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK 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 1.10 # default=smallest_cutoff_vps local.origin.ratio 3.30 # 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 80 # 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 0.15 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 20 # 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 75.000 # default=20.000 (Hartree) num.of.partition 2000 # 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 -18.7733800005400 -18.7733800005400 n= 2 l= 0 -0.8727186080804 -0.8727186080804 n= 2 l= 1 -0.3374246231442 -0.3387772905943 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -40.6446010447178 Ekin = 74.2781505203160 EHart = 36.3524208539454 Exc = -7.7716274494606 Eec = -177.3841733771505 Etot = Ekin + EHart + Exc + Eec Etot = -74.5252294523497 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.2217018693 1.2217018693 L=0, dif of log deris for semi local = 0.9029865642 0.9029865642 L=1, dif of log deris for all electrons = 10.9930386002 2.7838935586 L=1, dif of log deris for semi local = 243.3120550099 50.3377782361 L=2, dif of log deris for all electrons = 0.0000128638 0.0000116788 L=2, dif of log deris for semi local = 0.0000162723 0.0000162984 *********************************************************** ** Core electron densities for PCC ** ***********************************************************