*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Rb_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rb_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 37 max.occupied.N 5 total.electron 37.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 -2.0 # 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 0.12 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.2 # default=0.0 ***************************************************** 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 -551.0718866461575 -551.0718866461575 n= 2 l= 0 -73.5762264947289 -73.5762264947289 n= 2 l= 1 -64.5453478601542 -66.7713334420920 n= 3 l= 0 -10.8881263635400 -10.8881263635400 n= 3 l= 1 -8.1185494781355 -8.4535886606003 n= 3 l= 2 -3.7878723659695 -3.8446939226001 n= 4 l= 0 -1.1697894827395 -1.1697894827395 n= 4 l= 1 -0.5750496534388 -0.6078709141408 n= 5 l= 0 -0.0867298664404 -0.0867298664404 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1758.8768393093053 Ekin = 3069.2931909738040 EHart = 1253.1718616322389 Exc = -97.3530243387713 Eec = -7205.5038913724939 Etot = Ekin + EHart + Exc + Eec Etot = -2980.3918631052220 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 315.8285375340 315.8285375340 L=0, dif of log deris for semi local = 3292.1164465134 3292.1164465134 L=1, dif of log deris for all electrons = 71.7249491605 4.7514481288 L=1, dif of log deris for semi local = 3216.1714172487 1843.4838391042 L=2, dif of log deris for all electrons = 32.1013463266 0.3360204905 L=2, dif of log deris for semi local = 123.8629706307 3.9427231688 L=3, dif of log deris for all electrons = 459.5335791657 555.9054288961 L=3, dif of log deris for semi local = 17.4787074184 18.9829743154 *********************************************************** ** Core electron densities for PCC ** ***********************************************************