*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Rb13.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rb13.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # 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 off # 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 13.0 # 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 ***************************************************** n= 1 l= 0 -552.0048455212443 n= 2 l= 0 -73.7395342998440 n= 2 l= 1 -65.3884650901832 n= 3 l= 0 -10.9397091199202 n= 3 l= 1 -8.2578235733898 n= 3 l= 2 -3.8167927963811 n= 4 l= 0 -1.1681568118559 n= 4 l= 1 -0.5835521847886 n= 5 l= 0 -0.0795445951615 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1759.3310091548713 Ekin = 3058.3831903235750 EHart = 1251.3874332595014 Exc = -100.4864588385358 Eec = -7190.0716576727873 Etot = Ekin + EHart + Exc + Eec Etot = -2980.7874929282466 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.16816943805585 l mu 0 1 -0.08001741042601 l mu 0 2 0.01798327707110 l mu 0 3 0.19537774813861 l mu 0 4 0.45247618756883 l mu 0 5 0.78331907424181 l mu 0 6 1.18275696502320 l mu 0 7 1.64870343734761 l mu 0 8 2.17979283481522 l mu 0 9 2.77416328176536 l mu 0 10 3.42922206044658 l mu 0 11 4.14251004253614 l mu 0 12 4.91202117589281 l mu 0 13 5.73576721815438 l mu 0 14 6.61228804320768 l mu 1 0 -0.58355529145014 l mu 1 1 -0.05692406362284 l mu 1 2 0.07074797379073 l mu 1 3 0.26584238444724 l mu 1 4 0.53398158791590 l mu 1 5 0.87463022913711 l mu 1 6 1.28330882257612 l mu 1 7 1.75728160985281 l mu 1 8 2.29542563772864 l mu 1 9 2.89688869472796 l mu 1 10 3.56016992204951 l mu 1 11 4.28366572719270 l mu 1 12 5.06653424535153 l mu 1 13 5.90833134659861 l mu 1 14 6.80870628169940 l mu 2 0 -0.03928682574062 l mu 2 1 0.04883974694737 l mu 2 2 0.19667474797673 l mu 2 3 0.41963002156934 l mu 2 4 0.70824793369110 l mu 2 5 1.06050438662419 l mu 2 6 1.47655149151922 l mu 2 7 1.95364989363798 l mu 2 8 2.48925168012308 l mu 2 9 3.08291760438873 l mu 2 10 3.73554100265122 l mu 2 11 4.44831309404324 l mu 2 12 5.22322822221260 l mu 2 13 6.06243107291822 l mu 2 14 6.96695657816253 l mu 3 0 0.06623003749632 l mu 3 1 0.20894284143926 l mu 3 2 0.41175561944839 l mu 3 3 0.66153283961773 l mu 3 4 0.96679819992022 l mu 3 5 1.33093619835371 l mu 3 6 1.75459693482021 l mu 3 7 2.24062241174653 l mu 3 8 2.78982727842617 l mu 3 9 3.40187212444452 l mu 3 10 4.07754908552017 l mu 3 11 4.81769032250104 l mu 3 12 5.62219426529354 l mu 3 13 6.49084181575771 l mu 3 14 7.42345576417079 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15