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Ghost state in Cu TM KB pseudopotential as a function of local component choice Date: 2010/11/17 04:32 Name: Milica   <milica.todorovic@uam.es> Mina-san. I am using ADPACK 2.1 on an AMD Opteron machine to reproduce the original KB-form TM CA pseudopotential for Cu, as published in PRB 43 1993 (1991). That is to say, I include the 3d semi-core states, as well as a 4p unbound state, with s orbital taken as the local component in the KB form. The resulting non-separable pseudopotentials and charge density appear very similar to results obtained using different pseudopotential generator codes (also the published data), apart from a notable ghost state in the separable component of the l=2 (d) orbital pseudopotential. It is located just below 1 Ha in the log. derivative evaluated at 2.6 bohr. The input file is posted below. The ghost state disappears when d orbital is used as the local component (only local.part.vps flag is changed) as there is now no separable contribution. The calculation stops (no appropriate parameter c2 value) when p is the local component, so I cannot check if there is a problem with the calculation of projectors. I am not sure if the problem somehow arises from the semi-core 3d level in the pseudo.NandL group, which means that line 0 is not specified in the local.part.vps flag (as is default): in principle, this should not matter. I would prefer to proceed with s orbital as the local component, please advise if you can reproduce my problem and if you can advise me on how to avoid it. Many thanks in advance, Milica ========== Cu_Ca.inp ========== # # File Name System.CurrrentDir ./ # default=./ System.Name Cu_CA Log.print OFF # ON|OFF System.UseRestartfile YES # NO|YES, default=NO System.Restartfile Cu_CA # default=null # # Calculation type # eq.type sdirac # sch|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 29 max.ocupied.N 4 total.electron 29.0 valence.electron 11.0 <ocupied.electrons 1 2.0 2 2.0 6.0 3 2.0 6.0 10.0 4 1.0 0.0 0.0 0.0 ocupied.electrons> # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # default=4000 grid.num.output 2000 # default=2000 # # SCF # scf.maxIter 40 # 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-8 # default=1.0e-9 # # Pseudo potential, cutoff (A.U.) # vps.type TM # BHS|TM number.vps 3 <pseudo.NandL 0 3 2 2.08 1 4 0 2.08 2 4 1 2.30 pseudo.NandL> Blochl.projector.num 1 # default=1 which means KB-form local.type Simple # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.08 # default=smallest_cutoff_vps local.origin.ratio 3.40 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.5 # default= 2.0 (Hartree) log.deri.num 200 # default=50 <log.deri.R 0 2.6 1 2.6 2 2.6 log.deri.R> ghost.check on # 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 off # ON|OFF pcc.ratio 0.05 # default=1.0 pcc.ratio.origin 4.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 5 # 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 20.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ======= end of Cu_Ca.inp =======

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