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adpack1.8: first deriv. discont. of excited states Date: 2006/06/09 23:24 Name: M. Gusso Using adpack (version 1.8) for example for carbon (see input file below), I get excited state pseudo atomic orbitals (.vpao file) which show a first derivative discontinuity for r=3.2 Bohr. How this anomaly can be solved ? Here is my input file # # File Name # System.CurrrentDir ./ # default=./ System.Name C6.0 Log.print OFF # ON|OFF System.UseRestartfile NO # NO|YES, default=NO System.Restartfile H0 # default=null # # CalculatiIon type # eq.type sch # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA AtomSpecies 6 max.ocupied.N 3 total.electron 6.0 valence.electron 4.0 <ocupied.electrons 1 2.0 2 2.0 1.99999 3 0.0 0.0 0.00001 ocupied.electrons> # # parameters for solving 1D-differential equations # grid.xmin -7.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 5.0 #2.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 8000 # default=4000 grid.num.output 2000 # default=2000 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-11 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type TM # BHS|TM number.vps 3 <pseudo.NandL 0 2 0 1.30 1 2 1 1.20 2 3 2 1.0 pseudo.NandL> Blochl.projector.num 2 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 4.00 # default=3.0 log.deri.RadF.calc off #on # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # default=50 <log.deri.R 0 2.0 1 2.0 2 2.0 log.deri.R> ghost.check off # on # ON|OFF charge.states.num 1 <charge.states 0.000 charge.states> charge.pcc.calc off #on # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 5.0 # default=6.0 maxL.pao 2 # default=2 num.pao 6 # default=7 radial.cutoff.pao 6.0 # 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) charge.states.num 1 <charge.states 0.000 charge.states> charge.pcc.calc off #on # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 5.0 # default=6.0 search.UpperE 20.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67

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Re: adpack1.8: first deriv. discont. of excited states ( No.1 ) Date: 2006/06/13 22:10 Name: T.Ozaki Hi, Before arriving the matching point, the wave function solved from the distant radius diverges, and exceeds the allowed maximum value of variables defined by the double precision. At this point, ADPACK gives up solving the differential equation furthermore. This is the reason why you see the anomaly. One way to resolve the problem is to reduce grid.xmax. Regards, TO

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