*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Y_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Y_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 39 max.occupied.N 5 total.electron 39.0 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 3.6 # 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-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 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 70 # 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 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 5 # default=7 radial.cutoff.pao 11.0 # 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 30.000 # 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 -617.8432176167107 -617.8432176167107 n= 2 l= 0 -84.6381286067720 -84.6381286067720 n= 2 l= 1 -74.5336210974777 -77.3441750557465 n= 3 l= 0 -13.4778556554100 -13.4778556554100 n= 3 l= 1 -10.3490612048314 -10.7889546534056 n= 3 l= 2 -5.5088491171844 -5.5874614033336 n= 4 l= 0 -1.7567584050577 -1.7567584050577 n= 4 l= 1 -1.0054379314736 -1.0595813970041 n= 4 l= 2 -0.0952129311502 -0.0983926008306 n= 5 l= 0 -0.1554301176545 -0.1554301176545 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2016.5636301916074 Ekin = 3493.6672669345526 EHart = 1401.7701938512857 Exc = -105.8274687511733 Eec = -8173.5086342219574 Etot = Ekin + EHart + Exc + Eec Etot = -3383.8986421872924 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 491.0361000948 491.0361000948 L=0, dif of log deris for semi local = 2302.9803562887 2302.9803562887 L=1, dif of log deris for all electrons = 16.6352292097 286.5050211806 L=1, dif of log deris for semi local = 1533.3899899198 1491.8196535599 L=2, dif of log deris for all electrons = 0.0256541150 61.5483254374 L=2, dif of log deris for semi local = 0.4712170252 42.6791806223 L=3, dif of log deris for all electrons = 10.5878182255 9.9906673212 L=3, dif of log deris for semi local = 3.4692414518 3.1958602106 *********************************************************** ** Core electron densities for PCC ** ***********************************************************