*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Bi_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Bi_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 83 max.occupied.N 6 total.electron 83.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.350 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 4000 # 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 -3317.4316884116815 -3317.4316884116815 n= 2 l= 0 -594.7693906302484 -594.7693906302484 n= 2 l= 1 -486.4948803998399 -571.2775388117278 n= 3 l= 0 -143.3976561732600 -143.3976561732600 n= 3 l= 1 -113.8680986882033 -132.8368114511302 n= 3 l= 2 -92.5572330776528 -96.5711975149750 n= 4 l= 0 -32.8215573339810 -32.8215573339810 n= 4 l= 1 -23.5655799737230 -28.2450415117344 n= 4 l= 2 -15.2563507438430 -16.1269826084949 n= 4 l= 3 -5.4061868070501 -5.6055659068451 n= 5 l= 0 -5.7263994390509 -5.7263994390509 n= 5 l= 1 -3.2328306391164 -4.1389693268742 n= 5 l= 2 -0.9216775639043 -1.0304977314047 n= 6 l= 0 -0.5272453356973 -0.5272453356973 n= 6 l= 1 -0.1498852918306 -0.2203902069703 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13470.2845055017278 Ekin = 25605.5230694664860 EHart = 8338.1397698001838 Exc = -390.0904673903370 Eec = -55234.1114146903346 Etot = Ekin + EHart + Exc + Eec Etot = -21680.5390428140017 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 41951.0948635287 41951.0948635287 L=0, dif of log deris for semi local = 42588.6179517664 42588.6179517664 L=1, dif of log deris for all electrons = 0.2503493449 0.0497887893 L=1, dif of log deris for semi local = 26.8674336305 0.6784290042 L=2, dif of log deris for all electrons = 1.9282410468 9145.7581842512 L=2, dif of log deris for semi local = 1006107.4158820998 11077.1940772138 L=3, dif of log deris for all electrons = 5.0838621737 49335.5143994213 L=3, dif of log deris for semi local = 1.1442912111 4183.0392965800 *********************************************************** ** Core electron densities for PCC ** ***********************************************************