*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Bi_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Bi_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # 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 -3314.6855127556391 -3314.6855127556391 n= 2 l= 0 -594.3676042252155 -594.3676042252155 n= 2 l= 1 -486.5737747033713 -571.3516929797231 n= 3 l= 0 -143.3230156848658 -143.3230156848658 n= 3 l= 1 -113.8869532298175 -132.8596029837425 n= 3 l= 2 -92.5540671558975 -96.5695520789390 n= 4 l= 0 -32.8307551649532 -32.8307551649532 n= 4 l= 1 -23.5966435456025 -28.2682920903723 n= 4 l= 2 -15.2646219130633 -16.1345009369047 n= 4 l= 3 -5.3951532438863 -5.5943813291972 n= 5 l= 0 -5.7092553447439 -5.7092553447439 n= 5 l= 1 -3.2322135043267 -4.1284536970705 n= 5 l= 2 -0.9184677413882 -1.0266054469759 n= 6 l= 0 -0.5161977738802 -0.5161977738802 n= 6 l= 1 -0.1429796555255 -0.2118290678312 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13464.3555935631375 Ekin = 25581.0641299001290 EHart = 8337.8130064996330 Exc = -393.7764752383560 Eec = -55209.3636471628779 Etot = Ekin + EHart + Exc + Eec Etot = -21684.2629860014713 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.7881000396 2.7881000396 L=0, dif of log deris for semi local = 20.4911133706 20.4911133706 L=1, dif of log deris for all electrons = 12.3228327479 0.0673196903 L=1, dif of log deris for semi local = 772.4816745293 2.5901153489 L=2, dif of log deris for all electrons = 17.0232226091 12109.8872933832 L=2, dif of log deris for semi local = 1268.0758707937 6223.9635914241 L=3, dif of log deris for all electrons = 0.7553186167 22.3170617530 L=3, dif of log deris for semi local = 0.3169409630 7.1959618264 *********************************************************** ** Core electron densities for PCC ** ***********************************************************