*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co_CA11S Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co_CA11S # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 27 max.occupied.N 4 total.electron 27.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 0.800 # 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 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # 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 0.17 # 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 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 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 -278.0301900578768 -278.0301900578768 n= 2 l= 0 -32.7331972261345 -32.7331972261345 n= 2 l= 1 -27.8697860845771 -28.4127931972536 n= 3 l= 0 -3.5634263610230 -3.5634263610230 n= 3 l= 1 -2.2113961906878 -2.2789482283513 n= 3 l= 2 -0.1619725565826 -0.1683727514131 n= 4 l= 0 -0.1693869328511 -0.1693869328511 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -812.4631665575120 Ekin = 1412.1630297041163 EHart = 597.3188384364753 Exc = -57.1940388741501 Eec = -3343.5442004215829 Etot = Ekin + EHart + Exc + Eec Etot = -1391.2563711551413 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 28.7127688281 28.7127688281 L=0, dif of log deris for semi local = 1098.9822412575 1098.9822412575 L=1, dif of log deris for all electrons = 1.7942015635 1.6300911384 L=1, dif of log deris for semi local = 9.0416717162 3.1723841458 L=2, dif of log deris for all electrons = 181547.9473343491 255324.7100931450 L=2, dif of log deris for semi local = 10602.1274881181 108000.0605477706 L=3, dif of log deris for all electrons = 0.0173758082 0.0181313721 L=3, dif of log deris for semi local = 0.0003075845 0.0003129643 *********************************************************** ** Core electron densities for PCC ** ***********************************************************