[DFTB-Plus-User] SCC calculations of Ni cluster is not converged

[chy5603293]

Hi,

I am a new user of DFTB-plus. There are some problems when I perform geometry calculations of Ni cluster. The Ni cluster contains 13 atoms with a face-centered cubic truncated octahedron arrangement. The SCC calculations of Ni cluster is not converged when it reach the max steps , which I set to 10000. Is there anything improper in my dftb_in.hsd file? How can I modify it?

The dftb_in.hsd file:

Geometry = GenFormat {
 13  C
 Ni
 1   1       5.737   5.802   7.519
 2   1       5.737   7.568   5.753
 3   1       5.737   9.335   7.519
 4   1       5.737   7.568   9.286
 5   1       7.504   5.802   5.753
 6   1       9.270   5.802   7.519
 7   1       7.504   5.802   9.286
 8   1       9.270   7.568   5.753
 9   1       7.504   9.335   5.753
 10  1       7.504   7.568   7.519
 11  1       9.270   9.335   7.519
 12  1       9.270   7.568   9.286
 13  1       7.504   9.335   9.286 
}
Driver = ConjugateGradient {
 MovedAtoms = {}
 MaxForceComponent = 1.000000000000000E-002
 MaxSteps = 100                            
 OutputPrefix = "geom.out"                 
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.000000000000000E-003
  MaxSCCIterations = 10000
  MaxAngularMomentum = {
  Ni = "d"   
  }
  SlaterKosterFiles = Type2FileNames {
    Separator = "-"
    Suffix = ".skf"
  } 
}
Options = {
  WriteAutotestTag = Yes
}
ParserOptions = {
  ParserVersion = 3
}

Best Wishes!

Sincerely, chenghongye

UNILAB, State Key Laboratory of Chemical Engineering
East China University of Science and Technology

130 Meilong Road
Shanghai 200237
P.R. China

Phone: +86 13524412041
Email:chenghongye1986 at gmail.com & chy5603293 at 163.com

 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20101121/810fda66/attachment.htm