*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co_PBE11H Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co_PBE11H # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 27 max.occupied.N 4 total.electron 27.0 valence.electron 17.0 # # 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 0.1 # 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 -278.5564947884611 -278.5564947884611 n= 2 l= 0 -32.7961832839944 -32.7961832839944 n= 2 l= 1 -27.8853442089868 -28.4295072619351 n= 3 l= 0 -3.5811076798094 -3.5811076798094 n= 3 l= 1 -2.2152644568321 -2.2823426420545 n= 3 l= 2 -0.1523866927339 -0.1587472992997 n= 4 l= 0 -0.1607858476681 -0.1607858476681 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -813.7102690297575 Ekin = 1414.9346296976184 EHart = 597.4954802251883 Exc = -59.6069506256186 Eec = -3346.4488432694184 Etot = Ekin + EHart + Exc + Eec Etot = -1393.6256839722303 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.5139620125 0.5139620125 L=0, dif of log deris for semi local = 370.9830549649 370.9830549649 L=1, dif of log deris for all electrons = 5.8817593811 19.3499976771 L=1, dif of log deris for semi local = 77.4360377374 1181142.7874697922 L=2, dif of log deris for all electrons = 4.8665383118 42.1442659040 L=2, dif of log deris for semi local = 1106.9665784614 1294.9589214721 L=3, dif of log deris for all electrons = 0.0060137992 0.0062955783 L=3, dif of log deris for semi local = 0.0000026953 0.0000029306 *********************************************************** ** Core electron densities for PCC ** ***********************************************************