*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Rb11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rb11.0p # 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 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 ***************************************************** n= 1 l= 0 -552.0003527590525 n= 2 l= 0 -73.7335642264652 n= 2 l= 1 -65.3823242454182 n= 3 l= 0 -10.9336200887482 n= 3 l= 1 -8.2517084721803 n= 3 l= 2 -3.8106812639684 n= 4 l= 0 -1.1621803689048 n= 4 l= 1 -0.5776958352348 n= 5 l= 0 -0.0739883659580 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1759.1106072089835 Ekin = 3058.4086008186632 EHart = 1251.6105837761040 Exc = -100.4945929164178 Eec = -7190.3124378900566 Etot = Ekin + EHart + Exc + Eec Etot = -2980.7878462117073 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.16219211170873 l mu 0 1 -0.07449405856075 l mu 0 2 0.06306290145821 l mu 0 3 0.32781285991501 l mu 0 4 0.70581628102171 l mu 0 5 1.18333597184205 l mu 0 6 1.75557000646265 l mu 0 7 2.41964316443231 l mu 0 8 3.17150361047343 l mu 0 9 4.00591164783483 l mu 0 10 4.91847652296989 l mu 0 11 5.90546185360068 l mu 0 12 6.96440745375914 l mu 0 13 8.09642465624723 l mu 0 14 9.30582809265288 l mu 1 0 -0.57769842171904 l mu 1 1 -0.04751946917129 l mu 1 2 0.13620146308133 l mu 1 3 0.42185552089403 l mu 1 4 0.81341501431669 l mu 1 5 1.30381568859244 l mu 1 6 1.88706456859583 l mu 1 7 2.56085550763778 l mu 1 8 3.32318383283889 l mu 1 9 4.17090932047060 l mu 1 10 5.10175597957596 l mu 1 11 6.11485815035871 l mu 1 12 7.20973352640494 l mu 1 13 8.38678563589773 l mu 1 14 9.64709105951084 l mu 2 0 -0.03278167809139 l mu 2 1 0.08720055316006 l mu 2 2 0.30327787514092 l mu 2 3 0.62398935736097 l mu 2 4 1.03381930756759 l mu 2 5 1.53383658068818 l mu 2 6 2.11920974514512 l mu 2 7 2.78567842437823 l mu 2 8 3.53354628310851 l mu 2 9 4.36530446035493 l mu 2 10 5.28447820267239 l mu 2 11 6.29517057853252 l mu 2 12 7.39915806185683 l mu 2 13 8.59588761034710 l mu 2 14 9.88359696665267 l mu 3 0 0.10189689794982 l mu 3 1 0.30438272447768 l mu 3 2 0.57982827561703 l mu 3 3 0.92456632379256 l mu 3 4 1.35169780784608 l mu 3 5 1.86253117096565 l mu 3 6 2.46183407754476 l mu 3 7 3.15053975742462 l mu 3 8 3.92880509244211 l mu 3 9 4.79843107922680 l mu 3 10 5.75967549708413 l mu 3 11 6.81201935661498 l mu 3 12 7.95496301695897 l mu 3 13 9.18738446481182 l mu 3 14 10.50798166026423 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15