*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ne11.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ne11.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 10 max.occupied.N 2 total.electron 10.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 5 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 2.70 # 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 0.06 # default=1.0 pcc.ratio.origin 7.0 # 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 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -30.5189851634303 n= 2 l= 0 -1.3372162940674 n= 2 l= 1 -0.4900422824370 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -66.6526566096176 Ekin = 128.9359018124483 EHart = 65.9009667598483 Exc = -12.3816777780239 Eec = -311.4583640335473 Etot = Ekin + EHart + Exc + Eec Etot = -129.0031732392746 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.33723066261823 l mu 0 1 -0.13536635887741 l mu 0 2 0.04305471607293 l mu 0 3 0.27941168232592 l mu 0 4 0.61839850900631 l mu 0 5 1.05421389172618 l mu 0 6 1.58350332702456 l mu 0 7 2.20359444907614 l mu 0 8 2.91228977018391 l mu 0 9 3.70778217507008 l mu 0 10 4.58856820258960 l mu 0 11 5.55342137679632 l mu 0 12 6.60143513094597 l mu 0 13 7.73209532103534 l mu 0 14 8.94532689643646 l mu 1 0 -0.49004548566288 l mu 1 1 -0.04907767377604 l mu 1 2 0.10244042826737 l mu 1 3 0.35280116612508 l mu 1 4 0.70129390416356 l mu 1 5 1.14497150393607 l mu 1 6 1.68244197395078 l mu 1 7 2.31257495262706 l mu 1 8 3.03431412597711 l mu 1 9 3.84665519033433 l mu 1 10 4.74856351497020 l mu 1 11 5.73890103853446 l mu 1 12 6.81641818577211 l mu 1 13 7.97981773725984 l mu 1 14 9.22788413243368 l mu 2 0 0.04027001574854 l mu 2 1 0.20073962473362 l mu 2 2 0.45369117376278 l mu 2 3 0.79006545428281 l mu 2 4 1.20820890819696 l mu 2 5 1.71057152236987 l mu 2 6 2.29926041550024 l mu 2 7 2.97544151787448 l mu 2 8 3.73993681308756 l mu 2 9 4.59332211705222 l mu 2 10 5.53578801566073 l mu 2 11 6.56708907691282 l mu 2 12 7.68660404224206 l mu 2 13 8.89345927174466 l mu 2 14 10.18668670377306 l mu 3 0 0.12548347608013 l mu 3 1 0.34403343159990 l mu 3 2 0.65425964792753 l mu 3 3 1.05802597805490 l mu 3 4 1.55425577278318 l mu 3 5 2.14106435999243 l mu 3 6 2.81459585467625 l mu 3 7 3.56859015793408 l mu 3 8 4.39626294800173 l mu 3 9 5.29457466845487 l mu 3 10 6.26756005317567 l mu 3 11 7.32341054056955 l mu 3 12 8.46787921802101 l mu 3 13 9.70194690210937 l mu 3 14 11.02398378348774 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15